Licence en
Sciences
Chimiques,
Université
Catholique de
Louvain, Belgium
October
1975‑March
1980:
Doctorat en
Sciences
Chimiques
Laboratoire de
Chimie
Quantique,
Université
Catholique de
Louvain, Belgium
October 1985:
Degree of
Doctor of
Science (D.Sc.
Degree)
University
College, Dublin
National
University of
Ireland
April 1992:
Special
Doctorate, Faculteit
Wetenschappen, Katholieke Universiteit Leuven,
Belgium
6-
Previous Functions:
1971‑1975:
Holder of a
scholarship of the Vietnamese
Government
1975‑1980:
Holder of a
specialization fellowship of the
Belgian Government
March
1980‑April 1981:
Post‑doctoral
Fellow, Institute of Physical
Chemistry, University of Zürich,
Switzerland
May 1981‑June
1983:
Post‑doctoral
Fellow, Afdeling Quantumchemie,
Departement Scheikunde,
Katholieke Universiteit Leuven,
Belgium
July
1983‑November 1983:
Visiting
Scientist, Institute of Physical
Chemistry, Swiss Federal Institute of
Technology, ETH Zürich,
Switzerland
December
1983‑March 1986:
Post‑doctoral Fellow, Department
of Chemistry, University College, Dublin,
Ireland
March
1986‑November 1987:
Research
Fellow, Research School
of Chemistry, Australian
National University,
Canberra, Australia
January
1988‑September 1989
Associate Professor
(Hoofddocent), Department of
Organic, Chemistry, University of
Groningen, The Netherlands
October
1989‑September 1993:
Research Associate
(Bevoegdverklaard Navorser) of
the National, Fund
for Scientific Research,
NFWO-Belgium.
October 1993-
September 1997:
Research Leader
(Onderzoeksleider),
FWO-Vlaanderen
October
1996-September 2000:
Associate
Professor (Hoofddocent), Department Chemistry, Catholic
University of Leuven, Belgium
October 1997-September
2000:
Research
Director
(Onderzoeksdirecteur),
FWO-Vlaanderen
October 2000-present:
Professor of Chemistry
(Hoogleraar), Catholic
University of Leuven,
Belgium
7.
Short Stays:
July-August
1974 :
Laboratoire
Central de Recherche, Union
Chimique Belge, Brussels
November-December 1975 :
IBM
Educational Center, Brussels
October-December 1990 :
IBM
Research Division, Almaden
Research Center, San Jose,
California, U.S.A.
(Visiting Scientist).
July-August
1992 :
Département
de Chimie, Ecole Polytechnique,
Palaiseau, France (Visiting Professor).
April 1997,
April 1998, March 1999,
April 2000, May 2001,
April 2002:
Department of Chemical
Engineering, University
of Technology,
HoChiMinh-City,
Vietnam (Visiting Professor),
Faculty of Chemistry, University
of Hue (Visiting Professor),
July-August
1997:
C. L.
Emerson Center for
Scientific Computation
and Department of
Chemistry, Emory
University, Atlanta, USA
(Emerson Fellow)
November 2000
:
National
Institute for Materials
and Chemical Research, Tsukuba, Japan (Visiting
Scientist).
February
2002:
Institute of
Atomic and Molecular
Sciences, Academia
Sinica, Taipei, Taiwan
(Visiting Scientist).
July-August
2002:
Department of
Chemistry, University of
Washington, Seattle, USA (Visiting
Professor).
July-August
2003:
Henry
Eyring Center for
Theoretical Chemistry,
Department of Chemistry,
University of Utah, Salt
Lake City, Utah, USA
(Visiting
Professor).
July-August
2004:
C. L. Emerson
Center for Scientific
Computation and
Department of Chemistry,
Emory University,
Atlanta, Georgia, USA
(Visiting Professor,
Emerson Fellow)
March 2004,
April 2005:
Faculty of
Chemistry, University of
Education, Hanoi, Vietnam
(Visiting Professor).
July-August
2005:
Department of
Chemistry, University of
Alabama, Tuscaloosa, Alabama,
USA (Visiting
Professor).
January-July
2006:
Department of
Chemistry, University of
Alabama, Tuscaloosa, Alabama,
USA (sabbatical leave,
Visiting Professor).
January-July
2007:
Department of
Chemistry, University of
Alabama, Tuscaloosa, Alabama,
USA (sabbatical leave,
Visiting Professor).
8.
Scientific Awards:
1980 :
Prix Jan‑Servais Stas, Académie
Royale des Sciences, des Lettres
et des Beaux-Arts de
Belgique (Belgian Royal
Academy).
1980 :
Prix Pierre Bruylants de
"l’Association des Chimistes de
Louvain", Louvain‑La‑Neuve,
Belgique
1997 :
Prix
Triennal Agathon De
Potter, Académie Royale
des Sciences, des
Lettres et des Beaux
Arts de Belgique, for
the period 1994 –
1996 (Belgian Royal
Academy).
1997,
2004:
Emerson Fellow, Emory
University, Atlanta, U.S.A.
2000 :
Fellow of the
Japan Industry and
Technology Association
(JITA).
2004:
Nominated for
the Quinquennial
2000-2005 FWO Dr. A. De
Leeuw-Damry-Bourlart
Prize for Exact
Sciences. Runner Up.
9.
Publications:
Author and co-author of about
430 research articles in
international peer-review
chemistry journals. See the list
attached, or in the webpage:
http://www.quantchem.kuleuven.ac.be/minh
10.
Addresses:
Division of
Quantum Chemistry and Physical
Chemistry,
B) Recent Ph. D. Theses
Prepared in Nguyen’s Group:
- Loc Thanh NGUYEN (October
2002, (co)promoter: P.
Geerlings, VU Brussel) A Density Functional
Theory Study on Structure and
Mechanism of Some Isomerization and Cycloaddition
Reactions
- David DELAERE (December
2002): Computational Study of
the Structure – Property
Relationships in Phosphole-Containing Π-Conjugated
Molecules.
- Oksana TISHCHENKO (September
2004) Nature and Origins of
the Energy Barriers in
Atom-Transfer Reactions:
Insights from First Principles
Electronic Structure
Calculations.
- Hue Minh Thi NGUYEN (January
2005; Co-promoter: J. Peeters) Theoretical Study of
Reaction Mechanisms of the
Ethynyl Radical.
- Nguyen-Nguyen PHAM-TRAN
(November 2005) Theoretical Study of the
Compounds Containing the Carbon
– Phosphorus Bonds.
- Phan-Cam NAM (November 2006) Computational Study of
Thermochemical Parameters and
Gas Phase Reactivity of Benzene Derivatives.
Minh Tho
NGUYEN
List of
published work (1976-2007)
Minh Tho NGUYEN
List of published
work (1976-2007)
Reprints of recent
articles could be
found in the
webpage:
http://quantchem.kuleuven.ac.be
1. Etude Théorique
de la Cycloaddition
de l'Ylure de
carbonyle sur
l'Ethylène.
G. LEROY, M.T.
NGUYEN and M. SANA
Tetrahedron, 32,
1529-1534 (1976)
2. Theoretical Study
of the Vinyl
Azide-v-Triazole
Isomerization.
L.A. BURKE, G.
LEROY, M.T. NGUYEN
and M. SANA
Journal of the
American Chemical
Society, 100,
3668-3674 (1978)
3. Etude Théorique
de la Cycloaddition
de la Nitrone sur
l'Ethylène.
G. LEROY, M.T.
NGUYEN and M. SANA
Tetrahedron, 34,
2459-2468 (1978)
4. Contribution to
the Theoretical
Study of Reaction
Mechanisms.
G. LEROY, M. SANA,
L.A. BURKE and M.T.
NGUYEN
in "Quantum Theory
of Chemical
Reactions", Vol. I,
p. 91-144
Eds. : R. Daudel, A.
Pullman, L. Salem
and A. Veillard, D.
Reidel (Holland),
1979.
5. Etude Théorique
de la Formation, de
l'Isomérisation et
de la Décomposition
des Molécules de
Pentazène et de
Pentazole.
M. SANA, G. LEROY,
M.T. NGUYEN and J.
ELGUERO
Nouveau Journal de
Chimie, 3, 607-621
(1979)
6. Theoretical Study
on the Reactions of
Dipoles-1,3 with
Nucleophiles. The
Fulminic
Acid-Hydroxide Ion
System.
G. LEROY, M.T.
NGUYEN, M. SANA,
K.J. DIGNAM and A.F.
HEGARTY
Journal of the
American Chemical
Society, 101,
1988-1994 (1979)
7. Theoretical Study
on the Reaction of
Water with the
1,3-Dipoles Fulminic
Acid and
Acetonitrile Oxide.
Concerted Reactions
with a Proton Slide
at the Transition
State.
M.T. NGUYEN, M.
SANA, G. LEROY, K.J.
DIGNAM and A.F.
HEGARTY
Journal of the
American Chemical
Society, 102,
573-580 (1980)
8. Etude Théorique
de l'Isomérization
Z-E des Oximes
C-substituées.
G. LEROY, M.T.
NGUYEN, M. SANA and
J. VILLAVECES
Bulletin des
Sociétés Chimiques
Belges, 89,
1023-1037 (1980)
9. Réactivité de
l'Acide Fulminique :
Transfert
Intramoléculaire du
Proton et
Protonation des
Produits d'Addition.
M.T. NGUYEN, M. SANA
and G. LEROY
Bulletin des
Sociétés Chimiques
Belges, 90, 681-695
(1981)
10. Can Hexazine
(N6) Be Stable ?
T.K. HA, R.
CIMIRAGLIA and M.T.
NGUYEN
Chemical Physics
Letters, 83, 317-319
(1981)
11. Theoretical
Study of Ketenimine
: Geometry,
Electronic
Properties, Force
Constants and
Barriers to
Inversion and
Rotation.
J. KANETI and M.T.
NGUYEN
Journal of Molecular
Structure, Theochem,
87, 205-210 (1982)
12. An Ab Initio SCF
and CI Study of
Ketene Imine.
T.K. HA and M.T.
NGUYEN
Journal of Molecular
Structure, Theochem,
87, 355-364 (1982)
13. Note sur le
Mécanisme
Réactionnel de la
Transposition de
Dimroth. Une Etude
Ab Initio.
M.T. NGUYEN, G.
LEROY, M. SANA and
J. ELGUERO
Journal of
Heterocyclic
Chemistry, 19,
943-944 (1982)
14. A Theoretical
Study of Molecular
Structures and
Electronic
Properties of
Aldoximes : CH2=NOH,
CH3CH=NOH,
NH2CH=NOH, OHCH=NOH
and FCH=NOH.
M.T. NGUYEN and T.K.
HA
Journal of Molecular
Structure, Theochem,
88, 127-136 (1982)
15. A Statistical
Analysis of the
Theoretical Results
Obtained for
Concerted
1,3-Dipolar
Cycloadditions.
M. SANA, G. LEROY,
G. DIVE and M.T.
NGUYEN
Journal of Molecular
Structure, Theochem,
89, 147-163 (1982)
16. Ab Initio
Calculations of the
Molecular Structures
and the Electronic
Properties of
Sulfur-containing
Compounds.
I. Sulfido borons :
R-BSYMBOL 186 \f
"Symbol"S (R=H, CH3,
NH2, OH, F and Cl).
T.K. HA, M.T. NGUYEN
and L.G.
VANQUICKENBORNE
Journal of Molecular
Structure, Theochem,
90, 99-105 (1982)
17. Ab Initio
Calculations of the
Molecular Structures
and the Electronic
Properties of
Sulfur-containing
Compounds.
II. Thiocarbonyls;
RH-C=S (R=H, CH3,
NH2 and OH)
T.K. HA, M.T. NGUYEN
and L.G.
VANQUICKENBORNE
Journal of Molecular
Structure, Theochem,
90, 107-114 (1982)
18. Ab Initio
Calculations of the
Molecular Structures
and the Electronic
Properties of
Sulfur-containing
Compounds.
III. Thioacrolein
(CH2=CH-CH=S) and
Thioglyoxal
(S=CH-CH=S).
T.K. HA, M.T. NGUYEN
and L.G.
VANQUICKENBORNE
Zeitschrift für
Naturforschung, Part
A, 37, 125-128
(1982)
19. Ab Initio CI
Study in the
Singlet-Triplet
Separation of
Ethylidene, CH3CH.
T.K. HA, M.T. NGUYEN
and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 92, 459-461
(1982)
20. Ab Initio
Calculation of
Molecular Properties
of Cyanopolyynes
H-(C_C)n-CN.
T.K. HA and M.T.
NGUYEN
Zeitschrift für
Naturforschung, Part
A, 37, 1272-1275
(1982)
21. Etude théorique
de la Structure et
de la Réactivité de
l'Anion du
Pentazole.
M.T. NGUYEN, M.
SANA, G. LEROY and
J. ELGUERO
Canadian Journal of
Chemistry, 61,
1435-1439 (1983)
22. Localized MO
Analysis of the
1,2-Hydrogen Shift
Mechanism.
T.K. HA, M.T.
NGUYEN, M. HENDRICKX
and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 96, 267-272
(1983)
23. The Reaction
Pathway for the
Hydration of
Ketenimine by Water
Dimer. An Ab Initio
Study.
M.T. NGUYEN and A.F.
HEGARTY
Journal of Molecular
Structure, Theochem,
93, 329-332 (1983)
24. An Ab Initio
Study of the
Formation and
Structure of
H2CN+.N2.
T.K. HA and M.T.
NGUYEN
Chemical Physics
Letters, 97, 503-507
(1983)
25. Ab Initio Study
of the Hydration of
Ketenimine
(CH2=C=NH) by Water
and Water Dimer.
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
American Chemical
Society, 105,
3811-3815 (1983)
26. Ab Initio
Calculation of the
Molecular Structure
and Electronic
Properties of
Carbodi-imide,
HN=C=NH.
M.T. NGUYEN and T.K.
HA
Journal of the
Chemical Society,
Perkin Transactions
2, 1297-1300 (1983)
27. A Comparative Ab
Initio Study of the
Molecular Structures
and Electronic
Properties of
Diboron Trioxide
O(BO)2 and
Dicyanoether O(CN)2.
M.T. NGUYEN, P.
RUELLE and T.K. HA
Journal of Molecular
Structure, Theochem,
104, 353-364 (1983)
28. An Ab Initio SCF
Study on the
Stability and
Structure of
H2CN+.nN2 Clusters.
T.K. HA and M.T.
NGUYEN
Zeitschrift für
Naturforschung, Part
A, 38, 855-858
(1983)
29. Ab Initio SCF
Study of Trisulfur
Trinitride Anion
(S3N3)-.
M.T. NGUYEN and T.K.
HA
Journal of Molecular
Structure, Theochem,
105, 129-134 (1983)
30. An Analysis of
Reactant Approach in
Concerted
1,3-Dipolar
Cycloaddition by the
Second Moment of
Localized Orbitals.
M.T. NGUYEN
Journal of Molecular
Structure, Theochem,
105, 343-349 (1983)
31. Is N6 an
Open-chain Molecule
?
H. HUBER, T.K. HA
and M.T. NGUYEN
Journal of Molecular
Structure, Theochem,
105, 351-358 (1983)
32. Scaling Factors
for the Calculated
Ab Initio Force
Field of Ketenimine.
J. KANETI and M.T.
NGUYEN
Bulgarian Academy of
Sciences,
Communication of the
Department of
Chemistry, 16,
465-471 (1983)
33. Ab Initio
Calculations of the
Molecular Structures
and the Electronic
Properties of
Phospha-alkynes,
R-CSYMBOL 186 \f
"Symbol"P (R=H, CH3,
NH2, OH, F and Cl).
M.T. NGUYEN
Zeitschrift für
Naturforschung, Part
A, 39, 169-174
(1984)
34. A Theoretical
Study of the
Formation of
Carbonic Acid from
the Hydration of
Carbon Dioxide : A
Case of Active
Solvent Catalysis.
M.T. NGUYEN and T.K.
HA
Journal of the
American Chemical
Society, 106,
599-602 (1984)
35. Molecular
Orbital Study on the
Hydrolysis of Ketene
by Water Dimer :
ß-Carbon vs. Oxygen
Protonation ?
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
American Chemical
Society, 106,
1552-1557 (1984)
36. Ab Initio SCF
Study of The
Molecular Structure
and Relative
Stabilities of the
C2H4N+ Cation
Isomers.
M.T. NGUYEN and T.K.
HA
Journal of the
Chemical Society,
Perkin Transactions
2, 1401-1405 (1984)
37. An Ab Initio CI
Study of the
Stability and
Electronic Structure
of NiCO and CuCO.
T.K. HA and M.T.
NGUYEN
Journal of Molecular
Structure, Theochem,
109, 331-338 (1984)
38. Comparative SCF
Study of the Nature
of the
Carbon-Phosphorus
Bond in
Phospha-alkynes,
RCP, and of the
Boron-Sulfur Bond in
Sulphidoborons, RBS.
M.T. NGUYEN and P.
RUELLE
Journal of the
Chemical Society,
Faraday Transactions
2, 80, 1225-1234
(1984)
39. Diphosphene
(HP=PH) and
Phosphino-phosphinidene
(H2P-P) : An Ab
Initio SCF and CI
Study of Stability
and Electronic
Structure.
T.K. HA, M.T. NGUYEN
and P. RUELLE
Chemical Physics,
87, 23-29 (1984)
40. Ab Initio CI
Study of the Ground
and Excited States
of CuF2 and CuCl2.
T.K. HA and M.T.
NGUYEN
Zeitschrift für
Naturforschung, Part
A, 39, 175-178
(1984)
41. An Ab Initio SCF
Study of Molecular
Structures and
Electronic
Properties of
N-Nitrosoamines,
R-R-N-N=O,
(R=H,CH3).
T.K. HA, M.T. NGUYEN
and P. RUELLE
Journal of Molecular
Structure, Theochem,
109, 339-350 (1984)
42. Hypothesized
Structures for the
CH3O2+ Cation
Isomers in Several
Ion-Neutral
Reactions. An Ab
Initio
Self-Consistent
Field Study
T.K. HA and M.T.
NGUYEN
Journal of Physical
Chemistry, 88,
4295-4298 (1984)
43. Triaziridines.
Part III.
Triaziridine,
Azimine and Triazene
: A SCF Study of the
Energy and Structure
of N3H3-Isomers.
M.T. NGUYEN, J.
KANETI, L. HOESCH
and A.S. DREIDING
Helvetica Chimica
Acta, 67, 1918-1929
(1984)
44. Protonation of
Nitrous Acid and
Formation of the
Nitrosating Agent
NO+ : An Ab Initio
Study.
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Perkin Transactions
2, 2037-2041 (1984)
45. Protonation of
Nitric Acid and
Formation of NO2+ :
An Ab Initio Study.
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Perkin Transactions
2, 2043-2045 (1984)
46. Singlet 1A"
Methylnitrene : A
Possible
Intermediate in the
Photochemical
Decomposition of
Methylazide.
M.T. NGUYEN
Chemical Physics
Letters, 117,
290-294 (1985)
47. An Ab Initio
Study of the
Electronic Spectrum
of Dichlorocarbene,
CCl2.
M.T. NGUYEN, M.C.
KERINS, A.F. HEGARTY
and N.J. FITZPATRICK
Chemical Physics
Letters, 117,
295-300 (1985)
48. An Ab Initio
Study of the
Formation and
Structure of
NO+.(N2)n (n=1 and
2) Clusters.
M.T. NGUYEN
Chemical Physics
Letters, 117,
571-576 (1985)
49. Stereoelectronic
Effect in Anionic
1,1-Addition to
Isocyanides. An Ab
Initio Study of the
H-+HNC System.
M.T. NGUYEN, A.F.
HEGARTY, M. SANA and
G. LEROY
Journal of the
American Chemical
Society, 107,
4141-4145 (1985)
50. Structure and
Relative Energies of
Some
Nitrogen-containing
Radical Cations by
MNDO Calculation.
M.T. NGUYEN, A.F.
HEGARTY and P. BRINT
Journal of the
Chemical Society,
Dalton Transactions,
1915-1921 (1985)
51. Structure and
Properties of
Phosphaketene
(H-P=C=O) :
Phosphorus versus
Oxygen Protonation ?
M.T. NGUYEN, A.F.
HEGARTY, M.A. McGINN
and P. RUELLE
Journal of the
Chemical Society,
Perkin Transactions
2, 1991-1997 (1985)
52. Structure and
Properties of
1-Phospha-allene
(H2C=C=PH) : SYMBOL
97 \f
"Symbol"-Carbon
versus Phosphorus
Protonation ?
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Perkin Transactions
2, 1999-2004 (1985)
53. Structures and
Properties of
Carboimidophosphene
(HP=C=NH) and
Carbodiphosphene
(HP=C=PH). An Ab
Initio Study.
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Perkin Transactions
2, 2005-2012 (1985)
54. Structure,
Stability and
Vibrational Spectrum
of the Fluoroformate
Anion. Ab initio
study and comparison
with the formate
anion.
M.T. NGUYEN
Journal of Molecular
Structure, Theochem,
133, 269-276 (1985)
55. Can
1,2,3-Oxadiazole be
Stable ?
M.T. NGUYEN, A.F.
HEGARTY and J.
ELGUERO
Angewandte Chemie,
97, 704-706 (1985)
Angewandte Chemie,
International
Edition in English,
24, 713-715 (1985)
56. Can the
Pentazole Anion
(N5-) Be Isolated
and/or Trapped in
Metal Complexes ?
M.T. NGUYEN, A.A.
McGINN, A.F. HEGARTY
and J. ELGUERO
Polyhedron, 4,
1721-1726 (1985)
57. An Ab Initio
Study of the Ground
and Excited States
of HPO.
M.T. NGUYEN, A.F.
HEGARTY, T.K. HA and
P. BRINT
Chemical Physics,
98, 447-453 (1985)
58. A Theoretical
Study of the
Phosphinonitrene
(H2P=N) -
Iminophosphane
(HP=NH)
Rearrangement.
M.T. NGUYEN, M.A.
McGINN and A.F.
HEGARTY
Journal of the
American Chemical
Society, 107,
8029-8033 (1985)
59. An Ab Initio
Calculation of the
Electronic Structure
of Copper Dioxide.
T.K. HA and M.T.
NGUYEN
Journal of Physical
Chemistry, 89,
5569-5570 (1985)
60. An Ab Initio
Study of the Ground
and Excited States
of CuH2 and CuH2+.
M.T. NGUYEN, M.A.
McGINN and N.J.
FITZPATRICK
Journal of the
Chemical Society,
Faraday Transactions
2, 82, 69-73 (1986)
61. On the Preferred
Protonation Site in
Furan and Vinyl
Alcohol. An Ab
Initio Study.
M.T. NGUYEN, A.F.
HEGARTY, T.K. HA and
G.R. DE MARE
Journal of the
Chemical Society,
Perkin Transactions
2, 147-150 (1986)
62. The Structure
and Bonding of the
Lithium Metaborate
(LiBO2) Molecule. An
Ab Initio Study.
M.T. NGUYEN
Journal of Molecular
Structure, Theochem,
136, 371-379 (1986)
63. Imidate Anions :
E/Z Interconversion
by Rotation vs.
Nitrogen Inversion ?
M.T. NGUYEN and A.F.
HEGARTY
Journal of Organic
Chemistry, 51,
4703-4706 (1986)
64. Can the Cyclic
Hexaphosphabenzene
(P6) Exist ?
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Chemical
Communications,
383-385 (1986)
65. An Ab Initio
Calculation of the
Barrier to Inversion
in NF3+.
M.T. NGUYEN and T.K.
HA
Chemical Physics
Letters, 123,
537-540 (1986)
66. An Ab Initio
Study of the
Electronic Spectrum
of Dichlorosilylene.
SiCl2
T.K. HA, M.T.
NGUYEN, M.C. KERINS
and N.J. FITZPATRICK
Chemical Physics,
103, 243-251 (1986)
67. Ab Initio
Calculation of the
Geometries and
Electronic
Structures of
Phosphaalkynes
Cations, RCSYMBOL
186 \f "Symbol"P+
(R=H, CH3, NH2, OH
and F).
T.K. HA and M.T.
NGUYEN
Journal of the
Chemical Society,
Faraday Transactions
2, 82, 817-823
(1986)
68. R2PCR : SYMBOL
108 \f
"Symbol"3-Phosphinocarbene
vs. SYMBOL 108 \f
"Symbol"5-Phosphaacetylene.
Theoretical Study of
the CH3P Isomers.
M.T. NGUYEN, M.A.
McGINN and A.F
HEGARTY
Inorganic Chemistry,
25, 2185-2190 (1986)
69. On the E-Z
Isomerization in
Phosphaalkene Metal
Complexes.
M.T. NGUYEN, M.A.
McGINN and A.F.
HEGARTY
Polyhedron, 5,
1223-1226 (1986)
70. A Theoretical
Characterization of
some Diatomic Copper
Species.
M.T. NGUYEN, M.A.
McGINN and N.J.
FITZPATRICK
Journal of the
Chemical Society,
Faraday Transactions
2, 82, 1427-1443
(1986)
71. An Ab Initio
Study on the
McLafferty-type
Rearrangement in the
Butanal Radical
Cation
(CHOCH2CH2CH3+.).
T.K. HA, C. RADLOFF
and M.T. NGUYEN
Journal of Physical
Chemistry, 90,
2991-2994 (1986)
72. A Theoretical
Calculation of some
Low-Lying Electronic
States of BO2+.
M.T. NGUYEN
Molecular Physics,
58, 655-658 (1986)
73. Ab Initio Study
of Insertion of
Unsaturated
Carbenes. Transition
Structure and Energy
Barrier for the
H2C=C (1A1) + H2O
Reaction.
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Chemical
Communications,
773-774 (1986)
74. Ab Initio
Calculation on
Low-Lying Electronic
States of the PX,
PX+ and PX- Species
(X=H, F and Cl).
M.T. NGUYEN
Molecular Physics,
59, 547-558 (1986)
75. Structures and
Relative Stabilities
between RCP and
their Energetically
Higher-lying Isomers
RPC (R=H and F).
M.T. NGUYEN and T.K.
HA
Journal of Molecular
Structure, Theochem,
139, 145-152 (1986)
76. Low-coordinated
Phosphorus-Phosphorus
Compounds. An Ab
Initio Study of the
H2P2 and H2P2+.
Species.
M.T. NGUYEN
Chemical Physics,
109, 277-288 (1986)
77. Triazene : An Ab
Initio Molecular
Orbital Study of
Structure,
Properties and
Hydrogen Transfer
Reaction Pathways.
M.T. NGUYEN and L.
HOESCH
Helvetica Chimica
Acta, 69, 1627-1637
(1986)
78.
Phosphonitrenium,
Phosphonitrilium and
Aminophosphenium
Cations. An Ab
Initio Study of the
H3PN+ Isomers and
the Decomposition of
Azidophosphonium
Salts.
M.T. NGUYEN, M.B.
O'REGAN and N.J.
FITZPATRICK
Journal of the
Chemical Society,
Perkin Transactions
2, 2003-2009 (1986)
79. An Ab Initio
Study of the
Mechanism of the
SYMBOL 97 \f
"Symbol"-Alkynone
Cyclization.
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Perkin Transactions
2, 55-59 (1987)
80. An Ab Initio
Study of the Diadic
Prototropic
Tautomerism H3PX
SYMBOL 184 \f
"Scheikunde" H2PXH
(X = O, NH and CH2).
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Perkin Transactions
2, 47-54 (1987)
81. An Ab Initio
Calculation of the
Acid-catalysed
Hydrolysis of
N-Nitrosoamines. A
Hypothesis on the
Rate-determining
Step.
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Perkin Transactions
2, 345-349 (1987)
82. Mechanism of the
Curtius-type
Rearrangement in the
Boron Series. An Ab
Initio Study of the
Borylnitrene (H2B-N)
- Iminoborane
(HB=NH)
Isomerization.
M.T. NGUYEN
Journal of the
Chemical Society,
Chemical
Communications,
342-344 (1987)
83. Ab Initio Study
of the Hydration of
Carbon Dioxide :
Additional Comments
Based on Refined
Calculations.
M.T. NGUYEN, A.F.
HEGARTY and T.K. HA
Journal of Molecular
Structure, Theochem,
150, 319-325 (1987)
84. A Curtius-type
Rearrangement in
Silicon Series : an
Ab Initio Study of
the Model
Silylnitrene
(H3Si-N) -
Silanimine (H2Si=NH)
Isomerization.
M.T. NGUYEN, M. FAUL
and N.J. FITZPATRICK
Journal of the
Chemical Society,
Perkin Transactions
2, 1289-1292 (1987)
85.
Non-stereospecificity
in Neutral
1,1-Addition to
Isocyanides. An Ab
Initio Study of the
Reactions of HNC
with Water, Ammonia,
Water Dimer, Ammonia
Dimer and Water
Ammonia Complex.
M.T. NGUYEN and A.F.
HEGARTY
Journal of the
Chemical Society,
Perkin Transactions
2, 1675-1681 (1987)
86. Ionization
Potential and
Hyperfine Splitting
Constant of the
F2-.. Radical Anion.
An Ab Initio Study.
M.T. NGUYEN and T.K.
HA
Journal of Physical
Chemistry, 91,
1703-1704 (1987)
87. The Protonation
of Diphosphene
(HP=PH) and
Phosphinophosphinidene
(H2P-P). An Ab
Initio Study.
M.T. NGUYEN
Chemical Physics
Letters, 135, 73-77
(1987)
88. Structures and
Stabilities of the
Radical Anions
[H2P2]-., [H2PN]-.
and [H2N2]-.. An Ab
Initio Study.
M.T. NGUYEN
Journal of Physical
Chemistry, 91,
2679-2681 (1987)
89. Comment on "Ab
Initio
Quantum-mechanical
Study of the
Unimolecular
Pyrolysis Mechanisms
of Acetic Acid".
M.T. NGUYEN and P.
RUELLE
Chemical Physics
Letters, 138,
486-488 (1987)
90. Ab Initio
Calculation of the
Ionization
Potentials,
Hyperfine Splitting
Constants of the
Radical Anions FCl-.
and Cl2-..
M.T. NGUYEN and T.K.
HA
Chemical Physics
Letters, 136,
413-417 (1987)
91. Structures and
Energies in the
Simplest Compounds
with P=S bond : HPS,
HPS+., HSP and
HSP+..
M.T. NGUYEN
Chemical Physics,
117, 91-99 (1987)
92. Structures and
Energies of the two
lowest-lying
Electronic States in
the Sulphido-borons
Radical Cations,
RBS+. (R=H, F, Cl
and CH3).
M.T. NGUYEN
Molecular Physics,
62, 735-748 (1987)
93. Effect of the
Interacting Lithium
Atom on the
Vinylidene-Acetylene
Rearrangement. An Ab
Initio Study of the
LiC2H2 Species.
M.T. NGUYEN
Journal of Physical
Chemistry, 92,
1426-1428 (1988)
94. An Ab Initio
Study of the
Hydrogen Addition to
Methyl Isocyanide
(CH3NSYMBOL 186 \f
"Symbol"C) and
Methanediazonium Ion
(CH3NSYMBOL 186 \f
"Symbol"N+) : a Case
of Bifurcating Point
on the Potential
Energy Surface.
S. MALONE, A.F.
HEGARTY and M.T.
NGUYEN
Journal of the
Chemical Society,
Perkin Transactions
2, 477-483 (1988)
95. Intermediacy of
Nitrene in the
Curtius-type
Rearrangement of
Phosphinic Azides.
Insights from Ab
Initio Study of the
H2P(=O)-N SYMBOL 184
\f "Scheikunde"
HP(=O)=NH
Interconversion.
M.T. NGUYEN and N.J.
FITZPATRICK
Polyhedron, 7,
223-227 (1988)
96. Calculations on
the Electron
Affinity of Silylene
(SiH2).
M.T. NGUYEN
Journal of Molecular
Structure, Theochem,
164, 391-397 (1988)
97. On the Geometry,
Ionization and
Dissociation
Energies of the
Formyl Anion (HCO-).
M.T. NGUYEN
Chemical Physics
Letters, 145,
200-204 (1988)
98. Molecular
Structure and
Spectroscopic
Properties of
Carbodiimide
(HN=C=NH).
M.T. NGUYEN, N.V.
RIGGS, L. RADOM, M.
WINNEWISSER, B.P.
WINNEWISSER and M.
BIRK
Chemical Physics,
122, 305-315 (1988)
99. Calculations on
the Electron
Affinities of the
Phosphorus Atom and
its Hydrides (PHn,
n=0-4).
M.T. NGUYEN
Journal of Molecular
Structure, Theochem,
180, 23-29 (1988)
100. Structures and
Energies in some
Simple Germylenes,
GeXY (X, Y = H, F,
Cl). A Test of the
MIDI-1 Basis Set.
M.C. KERINS, N.J.
FITZPATRICK and M.T.
NGUYEN
Journal of Molecular
Structure, Theochem,
180, 297-308 (1988)
101. A Theoretical
Study of the (HP2)+
Cation and (H2P2)2+
Dications : Stable
Bridged Structures.
M.T. NGUYEN and N.J.
FITZPATRICK
Chemical Physics
Letters, 146,
524-530 (1988)
102. Structures and
Energies of the
Simplest Phosphinoyl
(H2PO). and
Thiophosphinoyl
(H2PS). Radicals. An
Ab Initio Study.
M.T. NGUYEN and T.K.
HA
Chemical Physics,
131, 245-253 (1989)
103. A Theoretical
Investigation of the
Intermediacy of
Alkylidene Carbenes
and Isonitriles in
the Formation of
Furans and Oxazoles.
S. MALONE, A.F.
HEGARTY and M.T.
NGUYEN
Journal of the
Chemical Society,
Perkin Transactions
2, 683-687 (1989)
104. Structures and
Energies of the
(BH2P) Isomers and
Interaction of
Borylphosphinidene
with Metal
Complexes.
M.C. KERINS, N.J.
FITZPATRICK and M.T.
NGUYEN
Polyhedron, 8,
969-975 (1989)
105. Molecular
Orbital Study of the
Complexation of P5
and P6 Rings with
Arenemetal
Fragments.
M.C. KERINS, N.J.
FITZPATRICK and M.T.
NGUYEN
Polyhedron, 8,
1135-1138 (1989)
106. 1,3-Hydrogen
Shifts in Formic and
Thioformic Acid
Radical Cations.
M.T. NGUYEN, W.D.
WERINGA and T.K. HA
Journal of Physical
Chemistry, 93,
7956-7960 (1989)
107. Isocyanogen
(NCNC) and
Diisocyanogen (CNNC)
: Structures and
some Spectroscopic
Properties.
M.T. NGUYEN
Chemical Physics
Letters, 157,
430-435 (1989)
108. 1,2-Hydrogen
Shifts in
Thioformaldehyde
(H2C=S), Phosphazene
(HP=NH) and
Diphosphene (HP=PH)
: In-plane versus
Out-of-Plane
Migration.
M.T. NGUYEN and T.K.
HA
Chemical Physics
Letters, 158,
135-141 (1989)
109. Comment on "The
Radical Cation of
Ethyl Dithioacetate"
M.T. NGUYEN
Chemical Physics
Letters, 162,
248-250 (1989)
110. Facile
1,3-Hydrogen Shifts
in the SYMBOL 112 \f
"Symbol"-State of
Radical Cations :
Formic and
Thioformic Acid as a
Test Case.
M.T. NGUYEN
Chemical Physics
Letters, 163,
344-348 (1989)
111.
Stereospecificity in
Anionic 1,1-Addition
to Isocyanides. A
Reexamination of the
(H-+HNSYMBOL 186 \f
"Symbol"C) Potential
Energy Surface.
M.T. NGUYEN, T.K. HA
and A.F. HEGARTY
Journal of Physical
Organic Chemistry,
3, 697-702 (1990)
112. Theoretical
Prediction of the
Stereochemistry and
Regiochemistry in
Anionic Addition to
Phospha-Ethyne.
M.T. NGUYEN
Journal of the
Chemical Society,
Chemical
Communications,
989-991 (1990)
113. An Ab Initio
Study of the
Cyclisation and
Rearrangement of
Vinyl-, Imidoyl- and
Formyl-Ketene.
M.T. NGUYEN, T.K. HA
and R.A. MORE
O'FERRALL
Journal of Organic
Chemistry, 55,
3251-3256 (1990)
114. Calculated
Properties of the
Weak Complexes
between Methane and
Hydrogen Cyanide.
M.T. NGUYEN, B.
COUSSENS, L.G.
VANQUICKENBORNE, S.
GERBER and H. HUBER
Chemical Physics
Letters, 167,
227-232 (1990)
115. Comments on the
Stable Points on the
N6 Energy
Hypersurface.
M.T. NGUYEN
Journal of Physical
Chemistry, 94,
6923-6924 (1990)
116. Elimination
Reactions of
Hydrazonium Salts :
Experimental and
Theoretical Evidence
for a Large
Stereoelectronic
Effect of Nitrogen.
M.T. NGUYEN, L.F.
CLARK and A.F.
HEGARTY
Journal of Organic
Chemistry, 55,
6177-6183 (1990)
117. F2PSYMBOL 186
\f "Symbol"N : A
Remarkably Stable
Species.
M.T. NGUYEN, H.
VANSWEEVELT, T.K. HA
and L.G.
VANQUICKENBORNE
Journal of the
Chemical Society,
Chemical
Communications,
1425-1427 (1990)
118. Contrasting
Behaviour of
Hydrogen Fluoride
and Hydrogen
Chloride in the
Formation of Weak
Complexes with
Methane.
M.T. NGUYEN, B.
COUSSENS, L.G.
VANQUICKENBORNE and
P.W. FOWLER
Chemical Physics
Letters, 175,
593-600 (1990).
119. How Reliable
Are Ab Initio
Calculations ? The
Structure and
Conformation of
Chlorocarbonyl
Isocyanate
(ClC(O)NCO)
Revisited.
M.T. NGUYEN, M.R.
HAJNAL and L.G.
VANQUICKENBORNE
Journal of Molecular
Structure, Theochem,
231, 185-193 (1991).
120. Nucleophilic
Addition to Nitrile
Oxides : Concerted
or Stepwise ?
M.T. NGUYEN, S.
MALONE, A.F. HEGARTY
and I.H. WILLIAMS
Journal of Organic
Chemistry, 56
3683-3687 (1991).
121. Fulminic Acid
(HCNO) : Bent versus
Linear Equilibrium
Structure ?
M.T. NGUYEN, K.
PIERLOOT and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 181, 83-87
(1991).
122. 1,3-Hydrogen
Shift in Propene
Radial Cation : a
Facile Antarafacial
Rearrangement
M.T. NGUYEN, L.
LANDUYT and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 182,
225-231 (1991).
123. Unimolecular
Rearrangements
Connecting
Hydroxyethylidene
(CH3-C-OH),
Acetaldehyde
(CH3-CH=O) and Vinyl
Alcohol (CH2=CH-OH).
B.J. SMITH, M.T.
NGUYEN, W.J. BOUMA
and L. RADOM
Journal of the
American Chemical
Society, 113,
6452-6458 (1991).
124. Stability and
Chemical Properties
of Thiiranimine.
M.T. NGUYEN, H.
VANSWEEVELT and L.G.
VANQUICKENBORNE
Journal of Organic
Chemistry, 56,
5651-5657 (1991).
125. The Distonic
Heq \o(C;+)(OH)Oeq
\o(C;.)eq \o(O;.)H2
Radical Cation : A
Stable Isomer of
Ionized Methyl
Formate.
R. FLAMMANG, M.
PLISNIER, G. LEROY,
M. SANA, M.T. NGUYEN
and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 186,
393-400 (1991).
126. Ionized Methyl
Formate (CH3OCHO+.)
and Its Distonic
Isomer (eq
\o(C;.)H2Oeq
\o(C;+)HOH)
B.J. SMITH, M.T.
NGUYEN and L. RADOM
Journal of the
American Chemical
Society, 114,
1151-1156 (1992)
127. Heats of
Formation of
Isomeric [C,H4,O]+.,
[C,H3,N]+. and
[C,H5,N]+. Radical
Cations.
M. SANA, G. LEROY,
M. HILALI, M.T.
NGUYEN and L.G.
VANQUICKEN-BORNE
Chemical Physics
Letters, 190,
551-556 (1992)
128. Calculated
Properties of some
Oxoborons R-B=O
(R=H,F,Cl and CH3)
and their Higher
Energy Isomers
R-O=B.
M.T. NGUYEN, P.J.
GROARKE and T.K. HA
Molecular Physics,
75, 1105-1121 (1992)
129. Remarkable
Effect of the
Fluorine and
Chlorine Atoms on
the Stability of
1H-Phosphinene.
M.T. NGUYEN, H.
VANSWEEVELT and L.G.
VANQUICKENBORNE
Chemische Berichte,
125, 923-927 (1992)
130. Structure,
Infrared and Raman
Spectra, and
Thermochemistry of
Trithia [1,1,1]
propellane.
N.V. RIGGS, U.
ZOLLER, M.T. NGUYEN
and L. RADOM
Journal of the
American Chemical
Society, 114,
4354-4356 (1992)
131. An Ab Initio
Study of a
Retro-Wolff
Rearrangement : From
Diazafulvenone to
Cyanovinyl-isocyanate
without a Singlet
SYMBOL 97 \f
"Symbol"-Oxocarbene
Intermediate.
M.T. NGUYEN, M.R.
HAJNAL, T.K. HA,
L.G. VANQUICKENBORNE
and C. WENTRUP
Journal of the
American Chemical
Society, 114,
4387-4390 (1992)
132. Hydration of
Bis(pentamethylphenyl)-
and
Bismesityl-ketenes
leading to
Ene-1,1-diols (Enols
of Carboxylic
Acids).
B.M. ALLEN, A.F.
HEGARTY, P.O'NEILL
and M.T. NGUYEN
Journal of the
Chemical Society,
Perkin Transaction
2, 927-934 (1992)
133. The identity of
the Six Nitrogen
atoms (N6) Species.
T.K. HA and M.T.
NGUYEN
Chemical Physics
Letters, 195,
179-183 (1992)
134. Comment on the
Accurate Theoretical
Determination of
Heats of Formation
M. SANA and M.T.
NGUYEN
Chemical Physics
Letters, 196,
390-396 (1992)
135. Molecular
Orbital Study of the
Triphosphorus
Species (P3) and Its
Metal Complexes
(P3)Co(CO)3 and
(P3)Ni(C5H5)
N.J. FITZPATRICK,
P.J. GROARKE and
M.T. NGUYEN
Polyhedron, 11,
2517-2523 (1992)
136. The LiC2H2 and
NaC2H2 Adducts. Is
Sodium-vinylidene
Observed in Matrix
Reaction of Sodium
with Acetylene ?
M.T. NGUYEN, T.K. HA
and M. YOSHIMINE
Molecular Physics,
77, 921-936 (1992)
137. Unimolecular
Chemistry of the
Protonated Ethyl
Cyanide and Ethyl
Isocyanide : An
Experimental and
Molecular Orbital
Study.
G. BOUCHOUX, M.T.
NGUYEN and P.
LONGEVIALLE
Journal of the
American Chemical
Society, 114,
10000-10005 (1992)
138. A Mass
Spectrometric and Ab
Initio Molecular
Orbital
Characterization of
Thionitrosyl Hydride
(H-N=S)
M.T. NGUYEN, L.G.
VANQUICKENBORNE,M.
PLISNIER and R.
FLAMMANG
Molecular Physics,
78, 111-119 (1993)
139. Heats of
Formation and Proton
Affinities of some
Oxoborons (R-BSYMBOL
186 \f "Symbol"O)
and Sulfidoborons
(R-BSYMBOL 186 \f
"Symbol"S; with R=H,
F, Cl and CH3)
M.T. NGUYEN, L.G.
VANQUICKENBORNE, M.
SANA and G. LEROY
Journal of Physical
Chemistry, 97,
5224-5227 (1993)
140. Theoretical
Study of the
Dimerization of
Phosphoethyne
(H-CSYMBOL 186 \f
"Symbol"P) :
Head-to-Tail Versus
Head-to-Head
Cycladdition ?
M.T. NGUYEN, L.
LANDUYT and L.G.
VANQUICKENBORNE
Journal of Organic
Chemistry, 58,
2817-2821 (1993)
141. On the Energy
Barrier for
1,2-Elimination of
Methane from the
Dimethyloxonium
Cation
M.T. NGUYEN, L.G.
VANQUICKENBORNE and
G. BOUCHOUX
International
Journal of Mass
Spectrometry and Ion
Processes, 124
,R11-R14 (1993)
142. A Theoretical
Study of the
O=S-BSYMBOL 186 \f
"Symbol"O Radical
M.T. NGUYEN
Chemical Physics
Letters, 205,
572-576 (1993)
143. The Structure
and Conformation of
Chlorosulfonylisocyanate
and
Cyclopropylisocyanate
M.T. NGUYEN, M.R.
HAJNAL, L.G.
VANQUICKENBORNE,
T.K. HA and J.
STOHNER
Journal of the
Chemical Society,
Faraday
Transactions, 89,
2381-2384 (1993)
144. Mechanism of
the Beckmann
Rearrangement of
Formaldehyde Oxime
and Formaldehyde
Hydrazone in the Gas
Phase
M.T. NGUYEN and L.G.
VANQUICKENBORNE
Journal of the
Chemical Society,
Perkin Transactions
2, 1969-1972 (1993)
145. 1,3-Hydrogen
Shift in
Phosphapropenes :
Suprafacial
Sigmatropic
Rearrangements
M.T. NGUYEN, L.
LANDUYT and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 212,
543-546 (1993)
146. Unimolecular
Chemistry of Ionized
Vinylamine
[CH2CHNH2]+. : A
Mass Spectrometric
and Molecular
Orbital Study
G. BOUCHOUX, F.
PENAUD-BERRUYER and
M.T. NGUYEN
Journal of the
American Chemical
Society, 115,
9728-9735 (1993)
147. Theoretical
Evidence of a
Singlet SYMBOL 97 \f
"Symbol"-Oxocarbene
Intermediate in the
Retro-Wolff
Rearrangement of
Azafulvenone
M.T. NGUYEN, M.R.
HAJNAL and L.G.
VANQUICKENBORNE
Journal of the
Chemical Society,
Perkin Transactions
2, 169-170 (1994)
148. Theoretical
Characterization of
the Reaction Between
Nitric Oxide and
Ketenyl Radicals
(HCCO + NO) : CO
versus CO2 loss
M.T. NGUYEN, W.
BOULLART and J.
PEETERS
Journal of Physical
Chemistry, 98,
8030-8035 (1994)
149. Experimental
Investigation of the
Reaction between
Nitric Oxide and
Ketenyl Radicals
(HCCO + NO) : Rate
Coefficient at T :
290-670 K and
Product Distribution
at 700 K.
W. BOULLART, M.T.
NGUYEN and J.
PEETERS
Journal of Physical
Chemistry, 98,
8036-8043 (1994)
150. Effect of
Fluorine and
Chlorine Atoms on
the Stability of
Phosphino-substituted
Nitrenes and
Phosphinidenes
M.T. NGUYEN, A. VAN
KEER, T.K. HA and
L.G. VANQUICKENBORNE
Journal of Molecular
Structure, Theochem
130, 125-134 (1994)
151. Calculated
Properties of
Triphospha[1,1,1]-propellane
M.T. NGUYEN, E. VAN
PRAET and L.G.
VANQUICKENBORNE
Inorganic Chemistry,
33, 1153-1158 (1994)
152. A Theoretical
Comparison of the
Phosphino and Amino
Groups in the
Isocyanide-Cyanide
Rearrangement.
M.T. NGUYEN, P.J.
GROARKE, S. MALONE
and A.F. HEGARTY
Journal of the
Chemical Society,
Perkin Transactions
2, 807-813 (1994)
153. Ring-Chain
Rearrangements of
Phosphirane
M.T. NGUYEN, L.
LANDUYT and L.G.
VANQUICKENBORNE
Journal of the
Chemical Society,
Faraday
Transactions, 90,
1771-1781 (1994)
154. Concerning the
Heats of Formation
of the [C,H3,N]+.
Radical Cations
M.T. NGUYEN, J.
RADEMAKERS and
J.M.L. MARTIN
Chemical Physics
Letters, 221,
149-155 (1994)
155. Effect of
Fluorine and
Chlorine
Substituents on
Stabilities of
Diphosphaallene,
Diphosphirene and
Phosphanylphosphaalkyne
Isomers (XX'CP2
Species with X, X' =
H, F and Cl)
N.J. FITZPATRICK,
D.F. BROUGHAM, P.J.
GROARKE and M.T.
NGUYEN
Chemische Berichte,
127, 969-978 (1994)
156. Hydrogen
Cyanide Loss from
[C,H5,N2]+ Cations :
1,2-Elimination
versus Beckmann
Rearrangement.
M.T. NGUYEN
International
Journal of Mass
Spectrometry and Ion
Processes, 136,
45-53 (1994)
157. C2B7H9 :
Snap-shots of a
Rearranging
Carborane
A. CEULEMANS, G.
GOIJENS and M.T.
NGUYEN
Journal of the
American Chemical
Society, 116,
9395-9396 (1994)
158. The
Thionitrosyl Free
Radical (H2NS) and
Its Ionic
Counterparts (H2NS+
and H2NS-). A
Theoretical and
Experimental Study.
M.T. NGUYEN, L.G.
VANQUICKENBORNE and
R. FLAMMANG
Journal of Chemical
Physics, 101,
4885-4892 (1994)
159. Classical and
Non-Classical
Silicon Radical
Cations : HnSiX+.
Species (X = N, O,
F, P, S and Cl)
M. SANA, M. DECREM,
G. LEROY, M.T.
NGUYEN and L.G.
VANQUICKENBORNE
Journal of the
Chemical Society,
Faraday Transactions
90, 3505-3511 (1994)
160. A
Photoionization and
Molecular Orbital
Study of
Cyclobutanol and
Cyclobutylamine
Radical Cations
G. BOUCHOUX, C.
ALCARAZ, O. DUTUIT
and M.T. NGUYEN
International
Journal of Mass
Spectrometry and Ion
Processes, 137,
93-106 (1994)
161. Mechanism of
the Cycloaddition of
Isocyanide to Silene
: Siliranimine
versus Silaziridine
M.T. NGUYEN, H.
VANSWEEVELT, A. DE
NEEF and L.G.
VANQUICKENBORNE
Journal of Organic
Chemistry, 59,
8015-8022 (1994)
162. Formation of
CH(a4SYMBOL 83 \f
"Symbol"-and/or
X2SYMBOL 80 \f
"Symbol") in the
Reaction of Ketenyl
Radicals with Oxygen
Atoms. Determination
of the Methylidyne
Yield at 290 K and
ab initio
Calculations
J. PEETERS, I.
LANGHANS, W.
BOULLART, M.T.
NGUYEN and K.
DEVRIENDT
Journal of Physical
Chemistry, 98,
11988-11996 (1994)
163. Reaction of
Phosphaethene with
Hydrogen Isocyanide
: [2+1] versus ]2+2]
Cycloaddition
M.T. NGUYEN, A. VAN
KEER, K. PIERLOOT
and L.G.
VANQUICKENBORNE
Journal of the
American Chemical
Society, 117,
7535-7543 (1995)
164. A Theoretical
Study of the
Reaction of SiH2
with C2H2 and C2D2
M.T. NGUYEN, D.
SENGUPTA and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 240,
513-520 (1995)
165. Theoretical
Study of the Thermal
Decomposition of
Acetic Acid :
Decarboxylation
versus Dehydration
M.T. NGUYEN, D.
SENGUPTA, G. RASPOET
and L.G.
VANQUICKENBORNE
Journal of Physical
Chemistry, 99,
11883-11888 (1995)
166. The Gas Phase
Nitrogen Disulfide
Radical (SNS)
M.T. NGUYEN, R.
FLAMMANG, N.
GOLDBERG and H.
SCHWARZ
Chemical Physics
Letters, 236,
201-205 (1995)
167. Theoretical
Characterization of
Free
N-(Methoxycarbonyl)Glycine
and Its Interaction
with Water
M.T. NGUYEN, K. DE
WAEL and T.
ZEEGERS-HUYSKENS
Journal of Physical
Chemistry, 99,
9739-9746 (1995)
168. Important Role
of the Beckmann
Rearrangement in the
Gas Phase Chemistry
of Protonated
Formaldehyde Oximes
and their [CH4NO]+
Isomers
M.T. NGUYEN, G.
RASPOET and L.G.
VANQUICKENBORNE
Journal of the
Chemical Society,
Perkin Transactions
2, 1791-1795 (1995)
169. Can
Silacetylene Be
Observed ? A
Theoretical
Treatment of the
Tunneling Effect.
M.T. NGUYEN, D.
SENGUPTA and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 244, 83-88
(1995)
170. Some Comments
on the Calculations
of Vibrational
Circular Dichroism
Spectra
M.T. NGUYEN
Faraday Discussions,
99, pp. 199, 202 and
215 (1995)
171. Gas Phase
Chemistry of
Protonated
Ethylamine : A Mass
Spectrometric and
Molecular Orbital
Study
G. BOUCHOUX, F.
DJAZI, M.T. NGUYEN
and J. TORTAJADA
Journal of Physical
Chemistry, 100
3552-3556 (1996)
172. Opening the
Aziridinimine Ring :
A Theoretical Study.
M.T. NGUYEN, A. VAN
KEER and L.G.
VANQUICKENBORNE
Journal of the
Chemical Society,
Perkin Transactions
2, 299-305 (1996)
173. Reaction of
Isocyanic Acid and
Hydrogen Atom
(H+HNCO) :
Theoretical
Characterization
M.T. NGUYEN, D.
SENGUPTA, L.
VEREECKEN, J.
PEETERS and L.G.
VANQUICKENBORNE
Journal of Physical
Chemistry , 100,
1615-1621 (1996)
174. Theoretical
Analysis of the
Methane Elimination
from Oxonium Cations
[R3O]+, R = H, CH3
M.T. NGUYEN and G.
BOUCHOUX
Journal of Physical
Chemistry , 100 ,
2089-2093 (1996)
175. Theoretical
Analysis of
Reactions between
Phosphanylnitrenes
and Boranes : The
Fate of the Adducts
M.T. NGUYEN, A. VAN
KEER and L.G.
VANQUICKENBORNE
Inorganic Chemistry,
35, 4185-4190 (1996)
176. Kinetic
Analyses Combining
Quantum Chemical and
Quantum Statistical
Methods : Some Case
Studies.
M.T. NGUYEN, D.
SENGUPTA and L.G.
VANQUICKENBORNE
Journal of Physical
Chemistry, 100,
10956-10966 (1996)
177. Kinetic Study
in a
Microwave-Induced
Plasma Afterglow of
the Cu(42S) Atom
Reaction with CH3Cl
in the Temperature
Range from 389 to
853 K
C. VINCKIER, I.
VANHEES, D. SENGUPTA
and M.T. NGUYEN
Journal of Physical
Chemistry, 100,
8302-8307 (1996)
178. Another Look at
the Decomposition of
Methylazide and
Methanimine: How Is
HCN Formed?
M.T. NGUYEN, D.
SENGUPTA and T.K. HA
Journal of Physical
Chemistry , 100,
6499-6503 (1996)
179. Some Calculated
Properties of
Phenylphosphinidene
(C6H5P)
M.T. NGUYEN, A. VAN
KEER, L.A. ERIKSSON
and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 254,
307-313 (1996)
180. In Search of
Singlet
Phosphinidenes
M.T. NGUYEN, A. VAN
KEER and L.G.
VANQUICKENBORNE
Journal of Organic
Chemistry, 61,
7077-7084 (1996)
181. Properties of
Phosphorus Compounds
by Density
Functional Theory :
CH3P Species as a
Test Case
M.T. NGUYEN, S.
CREVE and L.G.
VANQUICKENBORNE
Journal of Chemical
Physics, 105,
1922-1932 (1996)
182. Azidopentazole
is Probably the
Lowest-Energy N8
Species. A
Theoretical Study.
M.T. NGUYEN and T.K.
HA
Chemische Berichte,
129, 1157-1159
(1996)
183. A Theoretical
Study of
Thionitrosyl Azide
(N3-N=S), Thiazyl
Azide (N3-SºN) and
Nitrosyl Azide
(N3-N=O)
M.T. NGUYEN and R.
FLAMMANG
Chemische Berichte,
129, 1373-1377
(1996)
184. A Search for
Thionitrosyl
Chloride (Cl-N=S) in
the Gas Phase
M.T. NGUYEN and R.
FLAMMANG
Chemische Berichte,
129, 1379-1381
(1996)
185. Is Acetylene
Radical Anion with a
Trans-Bent Form
Observed in Matrix
Experiment? An Ab
Initio Study.
T.K. HA, H.U. SUTER
and M.T. NGUYEN
Journal of Chemical
Physics, 105,
6385-6387 (1996)
186. Ab Initio
Calculation and
Kinetic Analysis of
the Reaction of
Silylene with
Ethylene (SiH2 and
C2H4)
D. SENGUPTA and M.T.
NGUYEN
Molecular Physics,
89, 1567-1576 (1996)
187. Difficulties of
Density Functional
Theory in
Investigating
Addition Reactions
of the Hydrogen Atom
M.T. NGUYEN, S.
CREVE and L.G.
VANQUICKENBORNE
Journal of Physical
Chemistry, 100,
18422-18425 (1996).
188. The Fluorine
Effect on the
Stability of
Phosphaalkenes,
Phosphasilenes,
Oxophosphorane,
Thioxophosphorane
and Their Rearranged
Isomers
M.T. NGUYEN, A. VAN
KEER and L.G.
VANQUICKENBORNE
Journal of
Organometallic
Chemistry , 529,
3-14 (1997)
189. A Theoretical
Investigation of
Cycloadditions of
Hydrogen Isocyanide
to CH2=X and PH=X
Dipolarophiles
(X=CH2, NH, O, SiH2,
PH, S)
M.T. NGUYEN, A. VAN
KEER and L.G.
VANQUICKENBORNE
Chemische Berichte,
130, 69-75 (1997)
190. Theoretical
Characterization of
the Hydrogen Bond
Interaction between
Diacetamide with
Water and Methanol
M.T. NGUYEN, N.
LEROUX and T.
ZEEGERS-HUYSKENS
Journal of the
Chemical Society,
Faraday
Transactions, 93,
33-41 (1997)
191. Ab Initio
Calculations on the
Hydrogen Bond
Interaction between
Diacetamide and
Ammonia
M.T. NGUYEN, N.
LEROUX and T.
ZEEGERS-HUYSKENS
Journal of Molecular
Structure, 404,
75-82 (1997)
192. A New Look at
the Classical
Beckmann
Rearrangement : A
Strong Case of
Active Solvent
Effect
M.T. NGUYEN, G.
RASPOET and L.G.
VANQUICKENBORNE
Journal of the
American Chemical
Society, 119,
2552-2562 (1997)
193. Mechanism of
the Beckmann
Rearrangement in
Sulfuric Acid
Solution
M.T. NGUYEN, G.
RASPOET and L.G.
VANQUICKENBORNE
Journal of the
Chemical Society,
Perkin Transactions
2 , 821-825 (1997)
194. Ab initio
Calculations and
Quantum Statistical
RRK Analysis of the
SiH3 + NO Reaction
D. SENGUPTA and M.T.
NGUYEN
Chemical Physics
Letters, 265, 35-40
(1997)
195.. On the Loss of
SH from the
Molecular Ions of
S-alkyl Thioformates
: Experimental
Evidence for the
Generation of
Hydroxycarbenium
Ions
D. LAHEM, R.
FLAMMANG, Y. VAN
HAVERBEKE and M.T.
NGUYEN
Rapid Communications
in Mass
Spectrometry, 11,
373-377 (1997)
196. Calculation of
the Hyperfine
Constants of
Phosphorus
Containing Radicals
M.T. NGUYEN, S.
CREVE, L.A. ERIKSSON
and L.G.
VANQUICKENBORNE
Molecular Physics ,
91, 537-550 (1997)
197. Efficient
Calculation of
Isotropic Hyperfine
Constants of
Phosphorus Radicals
using Density
Functional Theory
M.T. NGUYEN, S.
CREVE and L.G.
VANQUICKENBORNE
Journal of Physical
Chemistry A , 101,
3174-3181 (1997)
198. Quantum
Chemical Study of
Hydrogen-bonded
C4H2…HCl Complexes
A.K. CHANDRA and
M.T. NGUYEN
Journal of Chemical
Research, (S),
216-217 (1997)
199. Theoretical
Studies on the
H2O…ClF Complex
A.K. CHANDRA and
M.T. NGUYEN
Chemical Physics
Letters, 268,
321-324 (1997)
200. How Many Water
Molecules Are
Actively Involved in
the Neutral
Hydration of Carbon
Dioxide ?
M.T. NGUYEN, G.
RASPOET, L.
VANQUICKENBORNE and
P.Th. VAN DUIJNEN
Journal of Physical
Chemistry A, 101,
7379-7388 (1997)
201.
Regioselectivity of
Oxetane Formation in
the
Photocycloaddition
of Lowest 3(n,p*)
State of Carbonyl
Compounds :
Interpretation Using
Local Softness.
D. SENGUPTA, A.K.
CHANDRA and M.T.
NGUYEN
Journal of Organic
Chemistry, 62,
6404-6406 (1997)
202. On the
Asynchronism of
Isocyanide Addition
to Dipolarophiles :
Application of Local
Softness
A.K. CHANDRA, P.
GEERLINGS and M.T.
NGUYEN
Journal of Organic
Chemistry, 62,
6417-6419 (1997)
203. New Look at
Free Radical
Addition to Olefins
Using Local
Reactivity Indices
A.K. CHANDRA and
M.T. NGUYEN
Journal of the
Chemical Society,
Perkin Transactions
2, 1415-1417 (1997)
204. Observation of
Thiohydroxy-hydroxy-carbene
[HS-C-OH] when
Searching for
Thionformic Acid
[HC(=S)OH] in the
Gas Phase
D. LAHEM, R.
FLAMMANG and M.T.
NGUYEN
Chemical Physics
Letters, 270, 93-98
(1997)
205. Mechanisms of
NH2 + CO2 Formation
in OH + HNCO
Reaction : Rate
Constants via Ab
Initio Calculations
and Statistical
Theory.
D. SENGUPTA and M.T.
NGUYEN
Journal of Chemical
Physics, 100,
9703-9707 (1997)
206. On the Geometry
and Inversion
Process of PF3+ (X
2A1)
S.CREVE and M.T.
NGUYEN
Chemical Physics
Letters, 273,
199-204 (1997)
207. Why a-Azido
Five-membered
Heterocycles
Decompose So Fast?
An Ab Initio
Molecular Orbital
Study.
D. SENGUPTA and M.T.
NGUYEN
Tetrahedron, 53,
9647-9656 (1997)
208. Novel
b-Distonic Radical
Cations [CnH2n+2S].+
(n=2,3) Formed upon
Decarbonylation of
Ionized S-Alkyl
Thioformates: A Mass
Spectrometric and ab
Initio Study
R. FLAMMANG, D.
LAHEM and M.T.
NGUYEN
Journal of Physical
Chemistry A, 101,
9818-9823 (1997)
209. A Theoretical
Study of the
Beckmann
Rearrangement
Involving Aliphatic
and Cyclic Alkanone
Oximes
G. RASPOET, M.T.
NGUYEN and L.G.
VANQUICKENBORNE
Bulletin des
Sociétés Chimiques
Belges , 106,
691-697 (1997)
210. On the Loss of
Water from the
Molecular Ions of
S-Alkyl Thioformates
D. LAHEM, R.
FLAMMANG and M.T.
NGUYEN
Bulletin des
Sociétés Chimiques
Belges , 106,
709-716 (1997)
211. Thionitrosyl
Cyanide (NCNS)
M.T. NGUYEN, A.W.
ALLAF, R. FLAMMANG
and Y. VAN HAVERBEKE
Journal of Molecular
Structure
(Theochem), 418,
209-220 (1997)
212. Mechanism of
the Beckmann
Rearrangement: Ab
initio Calculations
Suggest an Active
Solvent Catalysis
(Review Article)
M.T. NGUYEN, G.
RASPOET and L.G.
VANQUICKENBORNE
Trends in Organic
Chemistry, 6,
169-180 (1997)
213. Unimolecular
Chemistry of the
Gaseous
Cyclopropylamine
Radical Cation
G. BOUCHOUX, C.
ALCARAZ, O. DUTUIT
and M.T. NGUYEN
Journal of the
American Chemical
Society , 120,
152-160 (1998)
214. Formation and
Characterization of
Acetonitrile
N-methylide
[CH3CNCH2].+. and
N-methylketenimine
[CH3NCCH2].+ Radical
Cations in the Gas
Phase.
P. GERBAUX, R.
FLAMMANG, M.T.
NGUYEN, J.Y. SALPIN
and G. BOUCHOUX
Journal of Physical
Chemistry A, 102,
861-869 (1998)
215. The Gas Phase
RnX-NO+ (X = O,N,S)
Cations: Nitroso
Onium Cations versus
Ion-Molecule
Complexes
M.T. NGUYEN, D.
LAHEM and R.
FLAMMANG
Chemical Physics
Letters, 283,
357-362 (1998)
216. Theoretical
Studies on C2H+NO
Reactions: Mechanism
for HCN+CO and
HCO+CN Formation
D. SENGUPTA, J.
PEETERS and M.T.
NGUYEN
Chemical Physics
Letters, 283, 91-96
(1998)
217. Theoretical
Investigations of
the Gas Phase
Pre-reactive
Complexes of Oxirane
with HF, HCl, F2 and
ClF
A.K. CHANDRA and
M.T. NGUYEN
Chemical Physics
Letters, 283,
152-160 (1998)
218. Approach to
Regiochemistry using
Local Softness in
1,3-Dipolar
Cycloadditions
A.K. CHANDRA and
M.T. NGUYEN
Journal of
Computational
Chemistry, 19,
195-202 (1998)
219. A Density
Functional Study of
Weakly Bound
Hydrogen Bonded
Complexes
A.K. CHANDRA and
M.T. NGUYEN
Chemical Physics,
232, 299-306 (1998)
220. Theoretical
Study on
Unimolecular
Reactions of Acetyl
Cyanide and Acetyl
Isocyanide
R. SUMATHI and M.T.
NGUYEN
Journal of Physical
Chemistry A, 102,
412-421 (1998)
221. Theoretical
Analysis of
Reactions Related to
the HNO2 Energy
Surface: OH + NO and
H + NO2
M.T. NGUYEN, R.
SUMATHI, D. SENGUPTA
and J. PEETERS
Chemical Physics,
230, 1-11 (1998)
222. Protonation and
Deprotonation
Energies of Uracil :
Implications for the
Uracil-Water Complex
M.T. NGUYEN, A.K.
CHANDRA and T.
ZEEGERS-HUYSKENS
Journal of the
Chemical Society,
Faraday
Transactions, 94,
1277-1280 (1998)
223. Theoretical
Study of the H2+NO
and Related
Reactions of [H2NO]
Isomers
R. SUMATHI, D.
SENGUPTA and M.T.
NGUYEN
Journal of Physical
Chemistry A, 102,
3175-3183 (1998)
224. Theoretical
Studies on the C2H +
O2 Reaction:
Mechanism for HCO +
CO, HCCO + O
and CH + CO2
Formation.
R. SUMATHI, J.
PEETERS and M.T.
NGUYEN
Chemical Physics
Letters , 287,
109-118 (1998)
225. Stabilization
of Phosphinidenes by
Metal Complexation:
A Theoretical Study
of Cr(CO)5-PH
S. CREVE, K.
PIERLOOT and M.T.
NGUYEN
Chemical Physics
Letters, 285,
429-437 (1998)
226. Theoretical
Studies on the
CH3CO+Cl Reaction:
Hydrogen Abstraction
versus CO
Displacement
R.. SUMATHI and M.T.
NGUYEN
Journal of Physical
Chemistry A, 102,
8150-8156 (1998)
227. A Theoretical
Study of the CH2N
System: Reactions in
both Lowest-Lying
Doublet and
Quartet States.
R. SUMATHI and M.T.
NGUYEN
Journal of Physical
Chemistry A, 102,
8013-8020 (1998)
228. Inversion
Processes in
Phosphines and their
Radical Cations:
When is a Pseudo
Jahn-Teller Effect
Operative?
S. CREVE and M.T.
NGUYEN
Journal of Physical
Chemistry A, 102,
6549-6557 (1998)
229. Theoretical
Study of the
Interaction between
Thymine and Water.
Protonation and
Deprotonation
Enthalpies and
Comparison with
Uracil
A.K. CHANDRA, M.T.
NGUYEN and T.
ZEEGERS-HUYSKENS
Journal of Physical
Chemistry A, 102,
6010-6016 (1998)
230. Density
Functional Approach
to Regiochemistry,
Activation Energy
and Hardness Profile
in 1,3-Dipolar
Cycloadditions
A.K. CHANDRA and
M.T. NGUYEN
Journal of Physical
Chemistry A, 102,
6181-6185 (1998)
231. Theoretical
Investigations of
the Gas-Phase Dimers
(CH4,HX), X = F, Cl,
Br
A.K. CHANDRA and
M.T. NGUYEN
Journal of Physical
Chemistry A, 102,
6855-6870 (1998)
232. On the
Formation of the
.CH2CH2CH=NH2+
Distonic Radical
Cation upon
Ionization of
Cyclopropylamine and
allylamine
M.T. NGUYEN, S.
CREVE and J.K. HA
Chemical Physics
Letters, 293, 90-96
(1998)
233. Experimental
and Theoretical
Evidence for a
Concerted Catalysis
by Water Clusters in
the Hydrolysis of
Isocyanates
G. RASPOET, M.T.
NGUYEN, M.
McGARRAGHY and A.F.
HEGARTY
Journal of Organic
Chemistry, 63,
6867-6877 (1998)
234. The Alcoholysis
Reaction of
Isocyanates Giving
Urethanes: Evidence
for a Multimolecular
Mechanism
G. RASPOET, M.T.
NGUYEN, M.
McGARRAGHY and A.F.
HEGARTY
Journal of Organic
Chemistry, 63,
6878-6885 (1998)
235. Regional
Matching of Atomic
Softnesses in
Chemical Reactions:
Two-Reactant Charge
Sensitivity Study
A.K. CHANDRA, A.
MICHALAK, M.T.
NGUYEN and R.F.
NALEWAJSKI
Journal of Physical
Chemistry, A, 102,
10182-10188 (1998)
236. The Gas Phase
Sulfur-Containing
Distonic Radical
Cation HC+(OH)SC.H2
D. LAHEM, R.
FLAMMANG, H.T. LE
and M.T. NGUYEN
Rapid Communications
in Mass
Spectrometry, 12,
1972-1975. (1998)
237. Theoretical
Study of the
Potential Energy
Surface Related to
H2N+NS Reaction: N2
versus H2
Elimination
L.T. NGUYEN, T.N. LE
and M.T. NGUYEN
Journal of the
Chemical Society,
Faraday Transactions
94, 3541-3547 (1998)
238. Amination of
Ketenes: Evidence
for a Mechanism
Involving Enols of
Amides as
Intermediates
G. RASPOET, M.T.
NGUYEN, S. KELLY and
A.F. HEGARTY
Journal of Organic
Chemistry, 63,
9669-9677 (1998)
239. Some Comments
on Chemical Reaction
Theory
M.T. NGUYEN
Faraday Discussions,
110, 207, 210-211,
480-481 (1998)
240. 1,3-Sigmatropic
Shifts in
Carbonylketenes,
Carbonylisocyanates
and Analogous
Compounds
M.T. NGUYEN, L.
LANDUYT and H.M.T.
NGUYEN
European Journal of
Organic Chemistry,
401-407 (1999)
241. Thiol-Thione
Tautomerism in
Thioformic Acid:
Importance of
Specific Solvent
Interactions
D. DELAERE, G.
RASPOET and M.T.
NGUYEN
Journal of Physical
Chemistry, A, 103,
171-177 (1999)
242. Phosphinidene
Transition Metal
Complexes: A
Combined ab initio
MO-DFT Study of
Cr(CO)5-PR
S. CREVE, K.
PIERLOOT, M.T.
NGUYEN and L.G.
VANQUICKENBORNE
European Journal of
Inorganic Chemistry,
107-115 (1999)
243. On the Heats of
Formation of Formyl
Cyanide and
Thioformyl Cyanide
T.L. NGUYEN and M.T.
NGUYEN
Journal of Chemical
Physics, 110,
684-686 (1999)
244. Another Look at
the Mechanism of the
Concerted
1,3-Dipolar
Cycloaddition of
Fulminic Acid to
Acetylene
M.T. NGUYEN, A.K.
CHANDRA, S. SAKAI
and K. MOROKUMA
Journal of Organic
Chemistry, 64, 65-69
(1999)
245. Potential
Energy Surface for
Unimolecular
Dissociations and
Rearrangements on
the Ground State of
[C2,H3,F,O] System
T.L. NGUYEN, R.
SUMATHI and M.T.
NGUYEN
Physical Chemistry -
Chemical Physics, 1,
1013-1024 (1999)
246. On the Heat of
Formation of
Methylketene,
Dimethylketene and
Related Species
M.T. NGUYEN and
H.M.T. NGUYEN
Chemical Physics
Letters, 300,
346-350 (1999)
247. [C2H4OS].+
Radical Cations
Derived from Alkyl
Thioformates: Tandem
Mass Spectrometry
and Molecular
Orbital Calculations
D. LAHEM, R.
FLAMMANG, H.T. LE,
T.L. NGUYEN and M.T.
NGUYEN
Journal of the
Chemical Society,
Perkin Transactions
2, 821-826 (1999)
248. Potential
Energy Surfaces
Related to
Thioxy-hydroxy-carbene
(HS-C-OH) and Its
Radical Cation
H.T. LE, T.L.
NGUYEN, D. LAHEM, R.
FLAMMANG and M.T.
NGUYEN
Physical
Chemistry-Chemical
Physics, 1, 755-760
(1999)
249. Theoretical
Study of
Dithioformic Acid,
Dithiohydroxy-carbene
and Their Radical
Cations:
Unimolecular and
Assisted
Rearrangements.
M.T. NGUYEN, T.L.
NGUYEN and H.T. LE
Journal of Physical
Chemistry, A, 103,
5758-5765 (1999)
250. 1,3-Dipolar
Cycloadditions of
Thionitroso
Compounds (R-N=S): A
Density Functional
Theory Study
T.N. LE, L.T.
NGUYEN, A.K.
CHANDRA, F. DE
PROFT, P. GEERLINGS
and M.T. NGUYEN
Journal of the
Chemical Society,
Perkin Transactions
2, 1249-1255 (1999)
251. Isomerization
of Acetonitrile
N-methylide
[CH3CNCH2].+ and
N-methylketenimine
[CH3NCCH2].+ Radical
Cations in the Gas
Phase: Theoretical
Study of the
[C3,H5,N].+
Potential Energy
Surface
J.Y. SALPIN, M.T.
NGUYEN, G. BOUCHOUX,
P. GERBAUX and R.
FLAMMANG
Journal of Physical
Chemistry, A, 103,
938-946 (1999)
252. Theoretical and
Experimental
(400-10000 cm-1)
Study of the
Vibrational Spectrum
of Pentachlorophenol
B.
CSARNIK-MATUSEWICZ,
A.K. CHANDRA, M.T.
NGUYEN and Th.
ZEEGERS-HUYSKENS
Journal of Molecular
Spectroscopy, 195,
308-316 (1999)
253. Theoretical
Study of the CH3+NS
and Related
Reactions: Mechanism
of HCN Formation.
T.N. LE, L.T. NGUYEN
and M.T. NGUYEN
Molecular Physics,
96, 1817-1822 (1999)
254. Mechanism of
[2+1] Cycloadditions
of Hydrogen
Isocyanide to
Alkynes: Molecular
Orbital and Density
Functional Theory
Study
L.T. NGUYEN, T.N.
LE, F. DE PROFT,
A.K. CHANDRA, W.
LANGENAEKER, M.T.
NGUYEN and P.
GEERLINGS
Journal of the
American Chemical
Society, 121,
5992-6001 (1999)
255. Mechanism and
Kinetics of the
Reaction of
Acetylene and Nitric
Oxide
H.M.T. NGUYEN, R.
SUMATHI and M.T.
NGUYEN
Journal of Physical
Chemistry, A, 103,
5015-5022 (1999)
256. A Density
Functional Study of
the Dimerization of
Phosphaalkynes in
the Presence of
Transition Metal
Fragments
`S. CREVE, M.T.
NGUYEN and L.G.
VANQUICKENBORNE
European Journal of
Organic Chemistry,
1281-1289 (1999)
257. The Hydration
Mechanism of Ketene:
15 Years Later
M.T. NGUYEN and G.
RASPOET
Canadian Journal of
Chemistry, 77,
817-829 (1999)
258. Necessity to
Consider a
Three-Water Chain in
Modeling the
Hydration of Ketene
Imines and
Carbodiimides
M.T. NGUYEN, G.
RASPOET and L.G.
VANQUICKENBORNE
Journal of the
Chemical Society,
Perkin Transactions
2, 813-820 (1999)
259. Regiochemistry
of 1,3-Dipolar
Cycloadditions
between Azides and
Substituted
Ethylenes: A
Theoretical Study
A.K. CHANDRA, T.
UCHIMARU and M.T.
NGUYEN
Journal of the
Chemical Society,
Perkin Transactions
2, 2117-2121 (1999)
260. Protonation and
Deprotonation
Enthalpies of
Guanine and Adenine
and Implications for
the Structure and
Energy of their
Complexes with
Water. Comparison
with Uracil, Thymine
and Cytosine
A.K. CHANDRA, M.T.
NGUYEN, T. UCHIMARU
and T.
ZEEGERS-HUYSKENS
Journal of Physical
Chemistry A, 103,
8853-8862 (1999)
261. A Quantum
Chemical Study of
Three Isomers of N20
T.K. HA, O.
SULEIMENOV and M.T.
NGUYEN
Chemical Physics
Letters, 315,
327-334 (1999)
262. Contrasting
Mechanism of the
Hydration of Carbon
Suboxide and Ketene.
A Theoretical Study
M.T. NGUYEN, G.
RASPOET and L.G.
VANQUICKENBORNE
Journal of Physical
Organic Chemistry,
13, 46-56 (2000)
263. Calculated
Properties and
Ring-Chain
Rearrangements of
Triphosphirane
(P3H3)
M.T. NGUYEN, A.
DRANSFELD, L.
LANDUYT, L.G.
VANQUICKENBORNE and
P.V.R. SCHLEYER
European Journal of
Inorganic Chemistry,
103-112 (2000).
264. Theoretical
Study of the
Protonation and
Deprotonation of
Cytosine.
Implications for the
Interaction of
Cytosine with Water
A.K. CHANDRA, M.T.
NGUYEN and TH.
ZEEGERS-HUYSKENS
Journal of Molecular
Structure, 519, 1-11
(2000)
265. Theoretical
Study of the
Pentanitrogen Cation
(N5+)
M.T. NGUYEN and T.K.
HA
Chemical Physics
Letters, 317,
135-141 (2000)
266. Electronic
Structure
Calculations on the
Reaction of Vinyl
Radical with Nitric
Oxide
R. SUMATHI, H.M.T.
NGUYEN, M.T. NGUYEN
and J. PEETERS
Journal of Physical
Chemistry A, 104,
1905-1914 (2000)
267.
Para-phenylbisphosphinidene
and its Carbene and
Nitrene Analogues:
an ab initio study
M. FLOCK,
K.PIERLOOT, M.T.
NGUYEN and L.G.
VANQUICKENBORNE
Journal of Physical
Chemistry A, 104,
4022-4029 (2000)
268. Theoretical
Study of
Structure-Property
Relationship in
Phosphole Monomers
D. DELAERE, A.
DRANSFELD, M.T.
NGUYEN and L.G.
VANQUICKENBORNE
Journal of Organic
Chemistry, 65,
2631-2636 (2000)
269. HP4- and
(CH2)P3- Anions Form
Four-membered Rings
with an Allyl
Moiety. An ab initio
/ NMR Study.
A. DRANSFELD, M.
FLOCK and M.T.
NGUYEN
Journal of Molecular
Modelling, 6,
289-298 (2000)
270. Collisional
Interaction of
Ionized Pyridine
N-oxides with
Various Targets in a
New Hybrid Mass
Spectrometer
R. FLAMMANG, V.
HENROTTE, P. GERBAUX
and M.T. NGUYEN
European Journal of
Mass Spectrometry,
6, 3-9 (2000)
271. Dehalogenation
of Protonated
1,2,4-Triazoles:
Synthesis of New
Heterocyclic
Carbenic and Ylide
Radical Cations and
Contrasting
Behaviour of
Collision Gases
R. FLAMMANG, M.
BARBIEUX-FLAMMANG,
H.T. LE, M.T.
NGUYEN, J. BERTHELOT
and J. TORTAJADA
International
Journal of Mass
Spectrometry, 199,
221-233 (2000)
272. On the
Triplet-Singlet
Energy Gap of
Acetylene
H.T. LE, M. FLOCK
and M.T. NGUYEN
Journal of Chemical
Physics, 112,
7008-7010 (2000)
273. DFT Study of
the Interaction
between Guanine and
Water
A.K. CHANDRA, M.T.
NGUYEN, T. UCHIMARU
and Th.
ZEEGERS-HUYSKENS
Journal of Molecular
Structure, 555,
61-66 (2000)
274. Theoretical
Study of the Solvent
Effect on the
Hydrogen Abstraction
Reaction of Methyl
Radical with
Hydrogen Peroxide
A. DELABIE, S.
CREVE, B. COUSSENS
and M.T. NGUYEN
Journal of the
Chemical Society,
Perkin Transactions
2, 977-981 (2000)
275. Density
Functional
Calculations on
Simple Carbonyl
Bases: Protonation
and Hydrogen Bond
Formation with Water
A.K. CHANDRA, M.T.
NGUYEN and Th.
ZEEGERS-HUYSKENS
Chemical Physics,
255, 149-163 (2000)
276. Calculated
Heats of Formation
of Simple
Phosphinidenes
(Phasphanylidenes,
R-P)
D. SZIEBERTH, T.
VESZPREMI and M.T.
NGUYEN
Journal of Molecular
Structure, 556,
143-149 (2000)
277. Collisional
Activation of
Protonated
Halogenopyridines:
Different Behaviour
of Target Gases.
H.T. LE, P. GERBAUX,
R. FLAMMANG and M.T.
NGUYEN
Chemical Physics
Letters, 323, 71-78
(2000)
278. Condensation
Reactions between
1,3-Butadiene
Radical Cation and
Acetylene in the Gas
Phase
G. BOUCHOUX, M.T.
NGUYEN and J.-Y.
SALPIN
Journal of Physical
Chemistry A, 104,
5778-5786 (2000)
279.
Characterization of
Ionized Carbenes in
the Gas Phase
R. FLAMMANG, M.T.
NGUYEN, G. BOUCHOUX
and P. GERBAUX
International
Journal of Mass
Spectrometry, 202,
A8-A25 (2000)
280. Are
RR’C-PR”(BH3)2
‘Electron-Poor’
Phosphorus Ylides?
An ab initio – NMR
study.
A. DRANSFELD, A.
FORRO, T. VESZPREMI,
M. FLOCK and M.T.
NGUYEN
Journal of the
Chemical Society –
Perkin Transactions
2, 2475-2482 (2000)
281. Experimental
and Theoretical
Study of the Gas
phase Reaction of
Ethynyl Radical with
Methane (HCºC + CH4)
B. CEURSTERS, H.M.T.
NGUYEN, J. PEETERS
and M.T. NGUYEN
Chemical Physics
Letters, 329,
412-420 (2000)
282. Experimental
and Theoretical
Study of the Ethynyl
Radical with
Acetylene
(HC≡C+HC≡CH)
B. CEURSTERS, H.M.T.
NGUYEN, J. PEETERS
and M.T. NGUYEN
Chemical Physics,
262, 243-252 (2000)
283. Triplet-Singlet
Energy Gaps in
Iodo-Carbenes
(I-C-X): Remarkable
Discrepancy between
Theory and
Experiment
B. HAJGATO, H.M.T.
NGUYEN, T. VESZPREMI
and M.T. NGUYEN
Physical Chemistry –
Chemical Physics, 2,
5041-5045 (2000)
284. Low-Energy
Barrier Proton
Transfer in
Protonated
Benzene-Water
Complex
E.S. KRYACHKO and
M.T. NGUYEN
Journal of Physical
Chemistry A, 105,
153-155 (2001)
285. Evidence for
the Production of
Propene Ion in the
Gas phase. Reaction
of Ionized
Dichlorocarbene with
Acetone.
R. FLAMMANG, Y. VAN
HAVERBEKE, P.
GERBAUX and M.T.
NGUYEN
Tetrahedron Letters,
42, 669-671 (2001)
286. A Theoretical
Study on the
Molecular and
Electronic Structure
of Heteroaromatic
Bowl-shaped
Molecules
D. DELAERE, M.T.
NGUYEN and L.G.
VANQUICKENBORNE
Chemical Physics
Letters, 333 , 103 –
112 (2001)
287. High-energy
Collisional
Activation of the
Molecular Ions of
Thiophene-2-one with
Different Target
Gases.
P. GERBAUX, V.
SCIAMANNA, R.
FLAMMANG and M.T.
NGUYEN
Journal of Mass
Spectrometry, 36, 97
- 101 (2001)
288. How the
Fourteen Most Stable
CH4P2 Isomers
Interconvert – An Ab
Initio / NMR Study.
A. DRANSFELD, L.
LANDUYT, M. FLOCK,
M. T. NGUYEN and
L.G. VANQUICKENBORNE
Journal of Physical
Chemistry A, 105,
838 - 848 (2001)
289. Decomposition
Mechanism of the
Polynitrogen N5 and
N6 Clusters and
Their Ions
M.T. NGUYEN and T.K.
HA
Chemical Physics
Letters, 335, 311 –
320 (2001)
290. Theoretical
Study of the
Electronic Structure
of XCCP Molecules (X
= H, F, Cl, Br, I):
Carbene vs.
Phosphinidene.
B. HAJGATO, T.
VESZPREMI and M.T.
NGUYEN
Physical Chemistry –
Chemical Physics, 3,
895 – 900 (2001)
291. Theoretical
Study of Tautomeric
Forms of Uracil. I.
Relative Order of
Stabilities and
their Relation to
Proton Affinities
and Deprotonation
Enthalpies
E.S. KRYACHKO, M.T.
NGUYEN and Th.
ZEEGERS-HUYSKENS
Journal of Physical
Chemistry, A, 105,
1288 - 1295 (2001)
292. Theoretical
Study of Uracil
Tautomers. II.
Interaction with
Water
E.S. KRYACHKO, M.T.
NGUYEN and Th.
ZEEGERS-HUYSKENS
Journal of Physical
Chemistry, A, 105,
1934 – 1943 (2001)
293. Thiouracils:
Acidity, Basicity
and Interaction with
Water
E.K. KRYACHKO, M.T.
NGUYEN and Th.
ZEEGERS-HUYSKENS
Journal of Physical
Chemistry A, 105,
3379 – 3387 (2001)
294. Density
Functional
Calculations on
Protonated and
Deprotonated
Thiouracils and
their
Complexes with Water
E.K. KRYACHKO, M.T.
NGUYEN and TH.
ZEEGERS-HUYSKENS
Chemical Physics,
264, 21 – 35 (2001)
295. Thiouracils:
Structures,
Tautomerism,
Interaction with
Water, and
Functioning in RNA
and Modified DNA
Base Pairs.
E.K. KRYACHKO and
M.T. NGUYEN
Advances in Quantum
Chemistry, 40, 80 –
102 (2001). ISBN
0-12-034840-3.
296 Theoretical
Study of the Ring
Opening of
Phosphirane and
Silirane:
Constrasting
Mechanisms of
Hydrogen Migration
N.N. PHAM-TRAN,
H.M.T. NGUYEN, T.
VESZPREMI and M.T.
NGUYEN
Journal of the
Chemical Society –
Perkin Transactions
2, 766 – 773 (2001)
297 . Another Look
at the Electron
Attachment to
Nitrous Oxide.
E.S. KRYACHKO, C.
VINCKIER and M. T.
NGUYEN
Journal of Chemical
Physics, 114, 7911 -
7917 (2001)
298. Theoretical
Study of
Cyano-phosphapropyne
(NCCP),
isocyano-phosphapropyne
(CNCP)
and their isomers:
Stabilities and
Properties.
N.N. PHAM-TRAN, B.
HAJGATO, T.
VESZPREMI and M.T.
NGUYEN
Physical Chemistry –
Chemical Physics, 3,
1588 – 1597 (2001)
299. Kinetic
Stability of Novel
Nitrile Ylides
A.F. HEGARTY, S.J.
EUSTACE, N.M. TYNAN,
N.N. PHAM-TRAN and
M.T. NGUYEN
Journal of the
Chemical Society,
Perkin Transactions
2, 1239 - 1246
(2001)
300. Hydrogen
Bonding in
Benzonitrile – Water
Complexes
E.S. KRYACHKO and M.
T. NGUYEN
Journal of Chemical
Physics, 115, 833 –
841 (2001)
301. Mechanism of
the Ring-Chain
Rearrangement in
Phosphiranes:
Hydrogen versus
Halogen
Migration
J. MATRAI, A.
DRANSFELD, T.
VESZPREMI and M.T.
NGUYEN
Journal of Organic
Chemistry, 66, 5671
– 5678 (2001)
302. Theoretical
Study of
Cyclopropenones and
Cyclopropenethiones:
Decomposition via
Intermediates
L. T. NGUYEN, F. DE
PROFT, M.T. NGUYEN
and P. GEERLINGS.
Journal of the
Chemical Society,
Perkin Transactions
2, 898 - 905 (2001)
303. The Reaction of
C2H radicals with
C2H6: Absolute Rate
Coefficient
Measurements for
T = 295 – 800 K, and
Quantum Chemical
Study of the
Molecular Mechanism.
B. CEURSTERS, H.
M.T.. NGUYEN, M. T.
NGUYEN, J. PEETERS
and L. VEREECKEN,
Physical Chemistry
Chemical Physics, 3,
3070 – 3074 (2001)
304. Mononuclear
h2(4e)-bonded
Phosphaalkyne
Complexes: Selective
Formation of a
1,2-Diphosphaacyclobutaadiene
Tantalum Complex.
D. BURROWS, A.
DRANSFELD, M. GREEN,
J. C. JEFFERY, C.
JONES,
J. M. LYNAM and M.
T. NGUYEN,
Angewandte Chemie,
International
Edition English, 40,
3221 - 3224 (2001)
305. A Quantum
Chemical Study on
the Potential Energy
Surface of Mg (1S) +
N2O Reaction.
KIRAN, C. VINCKIER
and M. T. NGUYEN,
Chemical Physics
Letters, 344, 213 -
220 (2001)
306. Theoretical
Study of [2+1]
Cycloaddition of CO
and CS to Acetylenes
forming
Cyclopropenones and
Cyclopropenthiones.
L. T. NGUYEN, F. DE
PROFT, M.T. NGUYEN
and P. GEERLINGS.
Journal of the
Organic Chemistry,
66, 4316 – 4326
(2001)
307. Protonation of
Gaseous Halogenated
Phenols and Anisols
and its
Interpretation using
DFT-based Local
Reactivity Indices.
O. TISHCHENKO, N. N.
PHAM-TRAN, E. S.
KRYACHKO and M.T.
NGUYEN
Journal of Physical
Chemistry, A, 105,
8709 – 8717 (2001).
308. Experimental
and Theoretical
Investigation of the
Protonation
Thermochemistry of
Haloethanes.
G. BOUCHOUX, F.
CAUNAN, D. LEBLANC,
M. T. NGUYEN and J.
Y. SALPIN.
ChemPhysChem, 604 –
610 (2001)
309. Ionized
Benzonitrile and its
Distonic Isomers in
the Gas Phase.
R. FLAMMANG, M.
BARBIEUX-FLAMMANG,
E. GUALANO, P.
GERBAUX,
H. T. LE, M. T.
NGUYEN, F. TURECEK
and S. VIVEKANANDA,
Journal of Physical
Chemistry, A, 105,
8579 - 8587 (2001)
310. Nitrous Oxide
(N2O) as a
1,3-Dipole: A
Theoretical Study of
its Cycloaddition
Mechanism.
L. T. NGUYEN, A. K.
CHANDRA, F. De
PROFT, T. UCHIMARU,
P. GEERLINGS and
M. T. NGUYEN,
Journal of Organic
Chemistry, 66, 6096
- 6103 (2001)
311. Collisional
Activation of
Protonated
Halogenopyrazoles.
R. FLAMMANG, M.
BARBIEUX-FLAMMANG,
P. GERBAUX, H. T.
LE, J. ELGUERO
and M. T. NGUYEN,
Chemical Physics
Letters, 347, 465 -
472 (2001)
312. PCCP and Its
Isomers: A
Theoretical Study.
B. HAJGATO, N. N.
PHAM-TRAN, T.
VESZPREMI and M.T.
NGUYEN
Physical Chemistry
Chemical Physics, 4,
5158 - 5164 (2001)
313. Skeletal
Rearrangements of
Protonated
Hydrocarbons:
Para-Xylenium-,
7-Methyldihydrotropylium
and
6,6-Dimethylfulvenium
Ions.
D. KUCK, M. MORMANN,
J. Y. SALPIN and M.
T. NGUYEN,
Advances in Mass
Spectrometry, 15,
715 – 716 (2001)
314. Ionized Phenol
and its Isomers in
the Gas Phase.
H. T. LE, R.
FLAMMANG, P.
GERBAUX, G. BOUCHOUX
and M. T. NGUYEN,
Journal of Physical
Chemistry, A, 105,
11528 - 11539 (2001)
315. From Localized
to Delocalized
Annulenes: How Ring
Strain Enhances
Delocalization in
Higher Annulenes.
B. KIRAN and M. T.
NGUYEN
Chemical Physics
Letters, 349, 307 –
312 (2001)
316. A Theoretical
Reevaluation of the
Heat of Formation of
Phenylcarbene.
T. L. NGUYEN, G-S.
KIM, A. M. MEBEL and
M. T. NGUYEN,
Chemical Physics
Letters, 349, 571 -
577 (2001)
317. Comment on the
Electronic
Reorganisation in
1,3-Dipolar
Cycloaddition of
Fulminic Acid
to Acetylene
M.T. NGUYEN, A. K.
CHANDRA, T. UCHIMARU
and S. SAKAI
Journal of Physical
Chemistry, A, 105,
10843 - 10945
(2001).
318. Isomerisation
and Dissociation of
Ionized Dimethyl
Sulfoxide: A
Theoretical Insight.
G. BOUCHOUX, H. T.
LE and M. T. NGUYEN,
Journal of Physical
Chemistry, A, 105,
11128 - 11133
(2001).
319. Influence of
Building Block
Aromaticity in the
Determination of
Electronic
Properties
of Five-membered
Heterocyclic
Oligomers
DELAERE, M. T.
NGUYEN and L. G.
VANQUICKENBORNE,
Physical Chemistry
Chemical Physics, 4,
1522 - 1530 (2002)
320.
Structure-Property
Relationships in
Phosphole Oligomers:
A Theoretical
Insight.
DELAERE, M. T.
NGUYEN and L. G.
VANQUICKENBORNE,
Journal of
Organometallic
Chemistry, 643-644,
194 - 201 (2002).
321. Density
Functional Study on
N-Fused Porphyrin:
Electronic, Magnetic
and Metal Binding
Properties.
B. KIRAN and M.T.
NGUYEN,
Journal of
Organometallic
Chemistry, 643-644,
265 - 271 (2002).
322. The Reaction of
C2H with H2:
Absolute Rate
Coefficient
Measurements and Ab
initio Study.
J. PEETERS, B.
CEURSTERS, H. M. T.
NGUYEN and M. T.
NGUYEN,
Journal of Chemical
Physics, 116, 3700 -
3709 (2002)
323. Experimental
and Theoretical
Study of
Dicyanocarbene
C(CN)2
B. HAJGATO, R.
FLAMMANG, T.
VESZPREMI and M.T.
NGUYEN
Molecular Physics,
100, 1693 – 1702
(2002)
324. Key properties
of Monohalogen
Substituted Phenols:
Interpretation in
Terms of Electron
Localization
Function
B. SILVI, E. S.
KRYACHKO, O.
TISCHENKO, F. FUSTER
and M. T. NGUYEN,
Molecular Physics,
100, 1659 – 1675
(2002)
325. Hydrogen
Bonding between
Phenol and
Acetonitrile.
E. S. KRYACHKO and
M. T. NGUYEN,
Journal of Physical
Chemistry, A, 106,
4267 - 4271 (2002).
326. Use of Local
Softness for the
Interpretation of
Reaction Mechanisms
A. K. CHANDRA and M.
T. NGUYEN,
International
Journal of Molecular
Sciences, 3, 310 –
323 (2002).
327. Collisional
Induced Loss of NO2
Radical from
Protonated
Nitroimidazoles and
Nitropyrazoles
R. FLAMMANG, J.
ELGUERO, H. T. LE,
P. GERBAUX and M. T.
NGUYEN
Chemical Physics
Letters, 356, 259 -
266 (2002).
328. Distonic
Isomers of Ionized
Benzaldehyde
R. FLAMMANG, M.
BARBIEUX-FLAMMANG,
E. GUALANO, P.
GERBAUX,
H. T. LE, M. T.
NGUYEN and F.
TURECEK
International
Journal of Mass
Spectrometry, 217,
65 - 73 (2002)
329. Ionized Aniline
and Its Distonic
Radical Cations
Isomers.
H. T. LE, R.
FLAMMANG, M.
BARBIEUX-FLAMMANG,
P. GERBAUX and
M. T. NGUYEN,
International
Journal of Mass
Spectrometry, 217,
45-54 (2002)
330. Mechanism of
the Oxidation
Reaction of N2O with
Cu via Nonadiabatic
Electron
Transfer.
O. TISHCHENKO, E. S.
KRYACHKO and M. T.
NGUYEN,
International
Journal of Quantum
Chemistry, 89, 329 -
340 (2002).
331. Synthesis,
Reactivity and
Theoretical Studies
of the h2(4e)-Bonded
Phosphaalkyne
Complex
[CpMo{P(OMe)3}2h2(4e).PºCbut}][B(C6F5)4]:
Stepwise formation
of
[CpMo{P(OMe)3}2h4-1,3-P2C2But2}]-[B(C6F5)4]
and the
Molybdenum-Mediated
Cyclocotrimerization
of Alkyne and
Phosphaalkyne
Ligands.
A. D. BURROWS, N.
CARR, M. GREEN, J.
M. LYNAM, M. F.
MAHON,
M. MURRAY, B. KIRAN,
M. T. NGUYEN and C.
KONES,
Organometallics, 21,
3076 - 3078 (2002)
332. Low Energy
Barriers of H-Atom
Abstraction from
Phenols
O. TISHCHENKO, E. S.
KRYACHKO and M. T.
NGUYEN,
Journal of Molecular
Structure, 615, 247
– 250 (2002)
333. Theoretical
Vibrational Analysis
of Monohalogenated
Phenols.
O. TISHCHENKO, E. S.
KRYACHKO and M. T.
NGUYEN,
Spectrochimica Acta
A, 58, 1951 – 1969
(2002).
334. Unnatural
Covalent DNA Base
Pairing: Quantum
Chemical Study.
E. S. KRYACHKO and
M. T. NGUYEN,
Journal of Physical
Chemistry A, 106,
9319 – 9324 (2002).
335. Phenol: A
Succinct Essay about
Its Bonding Ability
in Three Examples.
E. S. KRYACHKO and
M. T. NGUYEN
Polish Journal of
Chemistry, 76, 1233
- 1242 (2002).
336. 4,4-p-Biphenyl
bis-Phosphinidene:
Generation of a
bis-W(CO)5 Complex
and Ab
initio Calculation
of its Electronic
Structure.
N.H. TRAN-HUY, H. T.
LE, F. MATHEY and M.
T. NGUYEN
Journal of Chemical
Society, Perkin
Transactions 2, 2140
- 2145 (2002).
337. Theoretical
Study of the
Molecular Mechanism
of the Li(2S1/2) +
N2O(X 1S+) Reaction.
O. TISHCHENKO, E. S.
KRYACHKO, C.
VINCKIER and M. T.
NGUYEN
Chemical Physics
Letters, 363, 550 –
558 (2002).
338. Structure –
Property
Relationship in
Phosphole-containing
Pi-Congugated
Systems:
a Quantum Chemical
Study.
D. DELAERE, M. T.
NGUYEN and L. G.
VANQUICKENBORNE
Journal of Physical
Chemistry A, 107,
838 – 846 (2003).
339. An Ab
initio/RRKM study of
the Potential Energy
Surface of Triplet
Ethylene and
Product Branching
Ratios of the C(3P)
+ CH4 Reaction.
G.S. KIM, T. L.
NGUYEN, A. M. MEBEL,
S. H. LIN and M. T.
NGUYEN
Journal of Physical
Chemistry A, 107,
1788 – 1796 (2003).
340. Nitromethane –
Methyl Nitrite
Rearrangement: A
Persistent
Discrepancy between
Theory and
Experiment.
M. T. NGUYEN, H. T.
LE, B. HAJGATO, T.
VESZPREMI and M. C.
LIN
Journal of Physical
Chemistry A, 107,
4286 - 4291 (2003).
341. Azido-Nitrene
is Probably the N4
Species Observed in
Mass Spectrometric
Experiments.
M. T. NGUYEN, T. L.
NGUYEN, A. M. MEBEL
and R. FLAMMANG
Journal of Physical
Chemistry A, 107,
5452 – 5460 (2003).
342. Ab Initio Study
of Spectral and
Thermochemical
Properties of
1H-Phospholes.
D. DELAERE, N.N.
PHAM-TRAN and M. T.
NGUYEN
Journal of Physical
Chemistry A, 107,
7514 - 7523 (2003).
343. Nitrous Oxide:
Electron Attachment
and Possible
Scenario of Its
Reactions with ns
Metal Atoms,
O. TISHCHENKO, E. S.
KRYACHKO and M. T.
NGUYEN
in “Fundamental
World of Quantum
Chemistry”, edited
by E. J. Brändas and
E. S. Kryachko, Vol
II,
p. 393 - 423 (2003),
Kluwer Academic
Publishers, The
Netherlands. ISBN
344. Density
Functional Study of
the Decomposition
Pathways of
Nitroethane and 2-
Nitropropane
P. A. DENIS, O. N.
VENTURA, H. T. LE,
M. T. NGUYEN
Physical Chemistry
Chemical Physics, 5,
1730 – 1738 (2003).
345. A Density
Functional Study of
the Ground State
Electronic Structure
of
Phosphorus-Porphyrins,
D. DELAERE and M. T.
NGUYEN,
Chemical Physics
Letters, 376, 329 –
337 (2003).
346. Molecular and
Electronic Structure
of Zwitterionic
Diamino-Meta-quinonoid
Molecules.
H. T. LE, P. C. NAM,
V. L. DAO, T.
VESZPREMI and M. T.
NGUYEN
Molecular Physics,
101, 2347 – 2355
(2003).
347. The Ring
Closure of Ethylene
Phosphites is a New
P(III)-Insertion
Reaction. A
Computational Study.
J. KANETI, S. M.
BAKALOVA and M. T.
NGUYEN
Journal of Molecular
Structure
(Theochem), 633, 35
– 48 (2003).
348. Protonation and
Methylation of
Thiophenol,
Thioanisole and
their Halogenated
Derivatives: Mass
Spectrometric and
Computational Study.
P. C. NAM, R.
FLAMMANG, H. T. LE,
P. GERBAUX and M. T.
NGUYEN
International
Journal of Mass
Spectrometry, 228,
151 - 165 (2003).
349. An Experimental
and Theoretical
Study of the
Reaction of Ethynyl
Radicals with
Nitrogen Dioxide
(HC≡C + NO2).
S. A. CARL, H. M. T.
NGUYEN, M. T. NGUYEN
and J. PEETERS
Journal of Chemical
Physics, 118, 10996
– 11008 (2003).
350. A Quantum
Chemical Study of
the Protonation of
Phenylphosphine and
Its Halogenated
Derivatives.
P.C. NAM, P. GERBAUX
and M. T. NGUYEN
European Journal of
Mass Spectrometry,
9, 257 – 266 (2003).
351. The Gas Phase
Basicity and Proton
Affinity of
1,3,5-Cycloheptatriene
– Energetics,
Structure and
Interconversion of
Dihydrotropylium
Ions.
J.Y. SALPIN, M.
MORMANN, J.
TORTAJADA, M. T.
NGUYEN and D. KUCK
European Journal of
Mass Spectrometry,
9, 361 – 376 (2003).
352. General and
Theoretical Aspects
of Phenols.
M. T. NGUYEN, E. S.
KRYACHKO and L. G.
VANQUICKENBORNE
in “The Chemistry of
Phenols”, Patai
Series The Chemistry
of Functional
Groups, Wiley,
Volume Editor: Z.
Rappoport, Part 1,
pp. 1 – 198 (2003).
ISBN 0-471-49737-1.
353. Polynitrogen
Compounds: 1.
Structure and
Stability of N4 and
N5 Systems.
M. T. NGUYEN
Coordination
Chemistry Reviews,
93, 93 – 113 (2003).
354. A Theoretical
Approach to the
Regioselectivity in
1,3-Dipolar
Cycloaddition of
Diazoalkanes,
Hydrazoic Acid and
Nitrous Oxide to
Acetylenes,
Phosphaalkynes and
Cyanides
L. T. NGUYEN, F. De
PROFT, V. L. DAO, M.
T. NGUYEN and P.
GEERLINGS
Journal of Physical
Organic Chemistry,
16, 615 – 625
(2003).
355. The S-H Bond
Dissociation
Enthalpies and
Acidities of Para
and Meta Substituted
Thiophenols:
A Quantum Chemical
Study.
A. K. CHANDRA, P. C.
NAM and M. T. NGUYEN
Journal of Physical
Chemistry A, 107,
9182 - 9188 (2003).
356. Theoretical and
Experimental Study
of the Conformation
and Vibrational
Frequencies of
N-Acetyl-L- Alanine
and
N-Acetyl-L-Alaninate.
C. BRUYNEEL, N. N.
PHAM-TRAN, M. T.
NGUYEN and Th.
ZEEGERS-HUYSKENS
Spectroscopy
Letters, 36, 533 -
545 (2003).
357. Electronic
Structure of
Zwiterionic
Diamino-Meta-Quinonoid
Molecules: Identity
of UV Absorption
Bands.
D. DELAERE, P. C.
NAM and M. T. NGUYEN
Chemical Physics
Letters, 382, 349 –
354 (2003).
358. Remarkable
Influence of
Fluorine
Substitution on
Electronic and
Thermochemical
Properties of
Phospholes.
D. DELAERE, N. N.
PHAM-TRAN and M. T.
NGUYEN
Chemical Physics
Letters, 383, 138 –
142 (2004).
359. Ring versus
Nitrogen Protonation
of Anilines.
R. FLAMMANG, N.
DECHAMPS, L. PASCAL,
Y. VAN HAVERBEKE, P.
GERBAUX, P. C. NAM
and M. T. NGUYEN
Letters in Organic
Chemistry, 1, 21 –
28 (2004).
360. Use of
DFT-Based Reactivity
Descriptors for
Rationalizing
Radical Reactions: A
Critical Analysis.
H. M. T. NGUYEN, J.
PEETERS. M. T.
NGUYEN and A. K.
CHANDRA
Journal of Physical
Chemistry A, 108,
484 - 489 (2004).
361. Comment on
“Theoretical
Estimations of the
298K Gas Phase
Acidities of the
Pyrimidine-Based
Nucleobases Uracil,
Thymine and
Cytosine”.
Th.
ZEEGERS-HUYSKENS, A.
K. CHANDRA and M. T.
NGUYEN
Journal of Physical
Chemistry A, 108,
1101 – 1101 (2004).
362. Oxidation of
Alkali-Metal Atoms
with Nitrous Oxide:
Molecular Mechanisms
from First
Principles
Calculations.
O. TISHCHENKO, C.
VINCKIER and M. T.
NGUYEN
Journal of Physical
Chemistry A, 108,
1268 – 1274 (2004).
363. Theoretical
Study of
Hydrogenation of
Thiouracils and
their Base Pairs
with Adenine.
L. A. ERIKSSON, E.
S. KRYACHKO and M.
T. NGUYEN
International
Journal of Quantum
Chemistry, 99, 841 –
853 (2004).
364. Gas Phase
Nitrosation of
Substituted
Benzenes.
P. GERBAUX, N.
DECHAMPS, R.
FLAMMANG, G.
BOUCHOUX, P. C. NAM
and M. T. NGUYEN
International
Journal of Mass
Spectrometry, 232,
31 – 40 (2004).
365. Ab initio and
Density Functional
Study of Thionitroso
XNS and Thiazyl
Isomers XSN, X = H,
F, Cl, Br, OH, SH,
NH2, CH3, CF3 and
SiF3.
P. A. DENIS, O. N.
VENTURA, H. T. MAI
and M. T. NGUYEN
Journal of Physical
Chemistry A, 108,
5073 - 5080 (2004).
366. Direct ab Inito
Dynamics Studies of
the Reactions of HNO
with H and OH
Radicals.
H. M. T. NGUYEN, S.
ZHANG, J. PEETERS,
T. N. TRUONG and M.
T. NGUYEN
Chemical Physics
Letters, 388, 94 –
99 (2004).
367. Ab Initio Study
of Small Graphitic
Cones with Triangle,
Square and Pentagon
Apex.
S. COMPERNOLLE, B.
KIRAN, L. F.
CHIBOTARU, M. T.
NGUYEN and A.
CEULEMANS
Journal of Chemical
Physics, 121, 2326 –
2336 (2004).
368. Singlet -
Triplet Energy Gaps
of Gas Phase RNA and
DNA Bases: A Quantum
Chemical Study.
M. T. NGUYEN, R.
ZHANG, P. C. NAM and
A. CEULEMANS
Journal Physical
Chemistry A, 108,
6554 – 6561 (2004).
369. Theoretical
Study of Reactions
of Ethynyl Radical
with Amonia (C2H +
NH3): Hydrogen
Abstraction versus
Condensation.
H. M. T. NGUYEN, S.
A. CARL, J. PEETERS
and M. T. NGUYEN
Physical Chemistry
Chemical Physics, 6,
4111 – 4117 (2004).
370. The
5-Dehydro-m-Xylylene
(DMX) Triradical and
Its Nitrogen and
Phosphorus
Derivatives:
Open-shell Doublet
versus Quartet
Ground State.
H. M. T. NGUYEN, G.
GOPAKUMAR, J.
PEETERS and M. T.
NGUYEN
Journal of Physical
Chemistry A, 108,
8411 - 8418 (2004).
371. Theoretical
Determination of the
Electronic
Mechanisms of
1,3-Dipolar
Cycloadditions of
Fulminic Acid and
Diazomethane.
S. SAKAI and M. T.
NGUYEN
Journal of Physical
Chemistry A, 108,
9169 – 9179 (2004).
372. Distonic
Isomers and
Tautomers of Adenine
Cation Radical in
the Gas Phase and
Aqueous Solution.
X. CHEN, E. A.
SYRSTAD, M. T.
NGUYEN, P. GERBAUX
and F. TURECEK
Journal of Physical
Chemistry A, 108,
9283 - 9293 (2004).
373. The Triplet
State of Cytosine
and Its Derivatives:
Electron Impact and
Quantum Chemical
Study.
R. ABOUAF, J.
POMMIER, H. DUNET,
P. QUAN, P. C. NAM
and M. T. NGUYEN
Journal of Chemical
Physics, 121, 11668
– 11674 (2004).
374. Theoretical
Study of the
Interaction Between
Methylfluoride,
Methylchloride and
Methylbromide
with Hydrogen
Peroxide.
H. M. T. NGUYEN, M.
T. NGUYEN, J.
PEETERS and Th.
ZEEGERS-HUYSKENS
Journal of Physical
Chemistry A, 108,
11101 - 11108 (2004)
375. Effect of
Substituents on the
P-H Bond
Dissociation
Enthalpies of
Phenylphosphines and
Proton Affinities of
Phenylphosphine
Anions: A DFT Study.
P. C. NAM, M. T.
NGUYEN and A. K.
CHANDRA
Journal Physical
Chemistry A, 108,
11362 – 11368
(2004).
376. A Specific Gas
Phase Substitution
Reaction Between
Enol Radical Cations
and t-Butyl Nitrite.
P. GERBAUX, P.
WANTIER, P. C. NAM,
M. T. NGUYEN, G.
BOUCHOUX and R.
FLAMMANG
European Journal of
Mass Spectrometry,
10, 889 – 898
(2004).
377. Potential
Energy Surfaces.
M. T. NGUYEN
Encyclopedia of Mass
Spectrometry, Vol 4:
Fundamentals of and
Applications to
Organic and
Organometallic
Compounds. Editors:
M. L. Gross, R. M.
Caprioli, N. M. M.
Nibbering, Elsevier
Amsterdam,
Nederland, Chapter
1, 29 – 39 (2005).
ISBN 0-08-043846-6.
378. Use of
Potential Energy
Surfaces to
Understand
Decomposition.
M. T. NGUYEN
Encyclopedia of Mass
Spectrometry, Vol 4:
Fundamentals of and
Applications to
Organic and
Organometallic
Compounds. Editors:
M. L. Gross, R. M.
Caprioli, N. M. M.
Nibbering, Elsevier
Amsterdam,
Nederland, Chapter
3, 297 – 306 (2005).
ISBN 0-08-043846-6.
379. Spin-philicity
and Spin-donicity of
Simple Nitrenes and
Phosphinidenes.
J. OLAH, T.
VESZPREMI and M. T.
NGUYEN
Chemical Physics
Letters, 401, 337 –
341 (2005).
380. Theoretical
Study of Hyperfine
Coupling Constants
of Uracil, Cytosine
and Their
Halogenated
Derivatives in
Triplet State.
X. J. HOU and M. T.
NGUYEN
Chemical Physics,
310, 1 - 9 (2005).
381. A Theoretical
Study of Uracil and
Its Tautomers in
their Lowest-Lying
Triplet State.
R. ZHANG, A.
CEULEMANS and M. T.
NGUYEN
Molecular Physics,
103, 983 – 994
(2005).
382. Theoretical
Study of the
Kinetics of Hydrogen
Abstraction in
Reactions of Simple
Hydrogen Compounds
with Triplet
Difluorocarbene.
X. J. HOU, T. L.
NGUYEN, S. A. CARL,
J. PEETERS and M. T.
NGUYEN
Chemical Physics
Letters, 402, 460 –
467 (2005).
383. Quantum
Chemical Study of
the Electronic
Structure of the
1-Methylene-3,5-didehydrobenzene
Triradical (C7H5).
H. M. T. NGUYEN, T.
T. HUE, J. PEETERS
and M. T. NGUYEN
Chemical Physics
Letters, 404, 150 –
155 (2005).
384. Theoretical and
Experimental
Re-evaluation of the
Basicity of l3-
Phosphinine.
N.N. PHAM-TRAN, G.
BOUCHOUX, D. DELAERE
and M. T. NGUYEN
Journal of Physical
Chemistry A, 109,
2957 – 2963 (2005).
385. A Concerted
Mechanism of Proton
Transfer in Green
Fluorescent Protein.
A Theoretical Study.
R. ZHANG, M,. T.
NGUYEN and A.
CEULEMANS
Chemical Physics
Letters, 404, 250 –
256 (2005).
386. Quenching of
the Magnetic Moment
of a Transition
Metal Dopant in
Silver Clusters.
E. JANSSENS, S.
NEUKERMANS, P.
LIEVENS, H. M. T.
NGUYEN an M. T.
NGUYEN,
Physics Review
Letters, 94, 11304-1
– 11304-4 (2005)
387. Pulsed Laser
Photolysis and
Quantum
Chemical-Statistical
Study of the
Reaction of the
Ethynyl Radical with
Water Vapor.
S. A. CARL, H. M. T.
NGUYEN, R. I. M.
ELSAMRA, J. PEETERS
and M. T. NGUYEN
Journal of Chemical
Physics, 122,
114307-1 – 114307-12
(2005).
388. Electronic
Structure of
1,3,5-Triaminobenzene
Trication and
Related Triradicals:
Doublet versus
Quartet Ground
State.
H. M. T. NGUYEN, A.
DUTTA, K. MOROKUMA
and M. T. NGUYEN
Journal of Chemical
Physics, 122,
154308-1 – 154308-11
(2005).
389. Netropsin
Interactions in the
Minor Groove of
d(GGCCAATTGG)
Studied by a
Combination of
Resolution
Enhancement and Ab
Initio Calculations.
K. VAN HECK, P. C.
NAM, M. T. NGUYEN
and L. VAN MEERVELT
FEBS Journal
(European Journal of
Biochemistry), 272,
3531 – 3541 (2005).
390. Theoretical
Study on the Group 2
Atoms + N2O
Reactions.
O. TISHCHENKO, C.
VINCKIER, A.
CEULEMANS and M. T.
NGUYEN,
Journal of Physical
Chemistry A, 109,
6099 – 6103 (2005).
391. Potential
Energy Surfaces,
Product
Distributions and
Thermal Rate
Coefficients of the
Reaction of O(3P)
with C2H4(X1Ag): A
Comprehensive
Theoretical Study.
T. L. NGUYEN, L.
VEREECKEN, X. J.
HOU, M. T. NGUYEN
and J. PEETERS
Journal of Physical
Chemistry A, 109,
7489 – 7499 (2005).
392. Hydrogen
Bonding to p-System
of Indole and
1-Methylindole: Is
there Any OH-Phenyl
Bond?
R. ZHANG, K. R. F.
SOMERS, E. S.
KRYACHKO, M. T.
NGUYEN, Th.
ZEEGERS-HUYSKENS and
A. CEULEMANS,
Journal of Physical
Chemistry A, 109,
8028 – 8034 (2005).
393. Adenine
Radicals in the Gas
Phase. An
Experimental and
Computational Study
of Hydrogen Atom
Adducts to Adenine.
X. CHEN, E. A.
SYRSTAD, M. T.
NGUYEN, P. GERBAUX
and F. TURECEK
Journal of Physical
Chemistry A, 109,
8121 – 8132 (2005).
394. Effect of
Protonation on the
Electronic Structure
of
1,3,5-Trimethylenebenzene
Triradical
H. M. T. NGUYEN, T.
T. HUE and M. T.
NGUYEN
Chemical Physics
Letters, 411, 450 –
456 (2005).
395. Interaction of
Triplet Uracil and
Thymine with Water
R. ZHANG, Th.
ZEEGERS-HUYSKENS, A.
CEULEMANS and M. T.
NGUYEN
Chemical Physics,
316, 35 – 44 (2005).
396. Energetics and
Chemical Bonding of
the
1,3,5-Tridehydrobenezene
Triradical and Its
Protonated Form.
H. M. T. NGUYEN, T.
HÖLTZL, G.
GOPAKUMAR, T.
VESZPREMI, J.
PEETERS and M. T.
NGUYEN
Chemical Physics,
316, 125 – 140
(2005).
397. Book Review:
“The Electron
Capture Detector and
the Study of
Reactions with
Thermal Electrons”
by E. C. M. Chen and
E. S. D. Chen,
M. T. NGUYEN,
ChemPhysChem, 6,
1949 – 1950 (2005).
398. Chemical
Bonding in
Zwitterionic
Diamino-meta-quinonoids
and their Isomers.
T. HÖLTZL, T.
VESZPREMI and M. T.
NGUYEN
Journal of Physical
Organic Chemistry,
18, 1123 – 1131
(2005).
399. Theoretical
Study of the
Reaction of Ketenyl
and Nitrogen Dioxide
Radicals (HCCO +
NO2)
M. T. HIEN, T. L.
NGUYEN, S. A. CARL
and M. T. NGUYEN
Chemical Physics
Letters, 416, 199 –
205 (2005).
400. The C-H and
a(C-X) Bond
Dissociation
Enthalpies of
Toluene, C6H5-CH2X
(X=F,Cl), and Their
Substituted
Derivatives: A DFT
Study.
P. C. NAM, M. T.
NGUYEN and A. K.
CHANDRA
Journal of Physical
Chemistry A, 109,
10342 – 10347
(2005).
401. Theoretical
Study of Low-Lying
Triplet States of
Aniline.
X. J. HOU, P. QUAN,
T. HÖLTZL, T.
VESZPREMI and M. T.
NGUYEN
Journal of Physical
Chemistry A, 109,
10396 - 10402
(2005).
402. Decomposition
Mechanism of the
Anions Generated by
Atmospheric Pressure
Chemical Ionization
of Nitroanilines.
V. S. NGUYEN, C.
VINCKIER, T. T. HUE
and M. T. NGUYEN
Journal of Physical
Chemistry A, 109,
10954 - 10960
(2005).
403. Quantum
Chemical Study of
Hydrogen Abstraction
Reactions of the
Ethynyl Radical with
Hydrogen Compounds
(C2H + HX).
H. M. T. NGUYEN, A.
CHANDRA, S. A. CARL
and M. T. NGUYEN
Journal of Molecular
Structure, Theochem,
732, 219 – 224
(2005).
404. Internal Energy
Effects of Charge
Stripping Spectra of
[C7H8]·+ and
[C5H6]·+ Radical
Cations.
N. DECHAMPS, R.
FLAMMANG, P.
GERBAUX, P. C. NAM
and M. T. NGUYEN,
Chemical Physics
Letters, 419, 139 –
143 (2006).
405.
Characterization of
a Distonic Isomer
C6H5C+(OH)OCH2· of
Methyl Benzoate
Radical Cation by
Associative
Ion-Molecule
Reactions.
N. DECHAMPS, R.
FLAMMANG, P.
GERBAUX, P. C. NAM
and M. T. NGUYEN,
International
Journal of Mass
Spectrometry,
249-250, 484 – 492
(2006).
406. Decarboxylation
of Metastable Methyl
Benzoate Molecular
Ions.
N. DECHAMPS, R.
FLAMMANG, P.
GERBAUX, P. C. NAM
and M. T. NGUYEN,
Journal of the
American Society of
Mass Spectrometry,
17, 807 – 814
(2006).
407. On the Nature
of the CP group
Adjacent to a
Valence-deficient
Atom: Phosphaethynyl
Substituent versus
Phosphorus Center.
N. N. PHAM-TRAN, X.
J. HOU and M. T.
NGUYEN
Journal of Physical
Organic Chemistry,
19, 167 – 172
(2006).
408.
1-Boryl-3,4-Dimethyl
Phosphole Trimer.
Synthesis, Crystal
Structure and
Quantum Chemical
Calculations.
N.N. PHAM-TRAN, N.
H. TRAN-HUY, P. C.
NAM, L. RICARD and
M. T. NGUYEN
Journal of
Organometallic
Chemistry, 691, 4058
- 4064 (2006).
409. The Geometric,
Electronic and
Magnetic Properties
of Ag5X+ (X = Sc,
Ti, V, Cr, Mn, Fe,
Co and Ni) Clusters.
E. JANSSENS, X. J.
HOU, M. T. NGUYEN
and P. LIEVENS
Journal of Chemical
Physics, 124, 184319
(8 pages) (2006).
410. Theoretical
Study of the
Geometric and
Electronic Structure
of Neutral and
Anionic Doped Silver
Clusters, Ag5X0 , --
with X = Sc, Ti, V,
Cr, Mn, Fe, Co, and
Ni.
X. J. HOU, E.
JANSSENS, P. LIEVENS
and M. T. NGUYEN
Chemical Physics,
330, 365 - 379
(2006).
411. Interaction of
Diatomic Germanium
with Lithium Atoms:
Electronic Structure
and Stability.
G. GOPAKUMAR, P.
LIEVENS and M. T.
NGUYEN
Journal of Chemical
Physics, 124, 214312
(12 pages) (2006).
412. Methyl and
Phenyl Substitution
Effect on the Proton
Affinities of
Hydrides of First
and Second Row
Elements and
Substituent Effects
on the Proton
Affinities of Ring
Carbons in Benzene:
A DFT Study.
P. C. NAM, M. T.
NGUYEN and A. K.
CHANDRA
Journal of Physical
Chemistry A, 110,
4509 – 4515 (2006).
413. Theoretical
Study of the
Substituent Effects
on the S-H Bond
Dissociation Energy
and Ionization
Energy
of 3-Pyridinethiol:
Prediction of Novel
Antioxidant.
P. C. NAM, M. T.
NGUYEN and A. K.
CHANDRA
Journal of Physical
Chemistry A, 110,
10904 - 10911
(2006).
414. Heats of
Formation and
Singlet-Triplet
Separations of
Hydroxymethylene and
1-Hydroxyethylidene.
M. H. MATUS, M. T.
NGUYEN and D. A.
DIXON
Journal of Physical
Chemistry A, 110,
8864 – 8871 (2006).
415. Formation of
Phosphaethyne
Dimers: A
Mechanistic Study.
T. HÖLTZL, D.
SZIEBERTH, M. T.
NGUYEN and T.
VESZPRÉMI
Chemistry, A
European Journal,
12, 8044 – 8055
(2006).
416. General and
Theoretical Aspects
of Anilines.
M. T. NGUYEN
in “The Chemistry of
Anilines”, Patai
Series: The
Chemistry of
Functional Groups,
Wiley, Chichester,
UK.
Volume Editor: Zvi
Rappoport, Part I,
Chapter 2, 92 pages
(2007).
417. Use of
DFT-based Reactivity
Descriptors for
Rationalizing
Radical Addition
Reactions:
Applicability and
Difficulties.
A. K. CHANDRA and M.
T. NGUYEN
Faraday Discussion,
135, 191 – 201
(2007).
418. Theoretical
Prediction of the
Heats of Formation
of C2H5O• Radicals
Derived from Ethanol
and of
the Kinetics of
β-C–C Scission in
the Ethoxy Radical.
M. H. MATUS, M. T.
NGUYEN and D. A.
DIXON
Journal of Physical
Chemistry A, 111,
113 - 126 (2007).
419. Molecular
Mechanism for H2
Release from BH3NH3,
Including the
Catalytic Role of
the Lewis
Acid BH3.
M. T. NGUYEN, V. S.
NGUYEN, M. H. MATUS,
G. GOPAKUMAR and D.
A. DIXON
Journal of Physical
Chemistry A, 111,
679 – 690 (2007).
420. Heats of
Formation of
Diphosphene,
Phosphinophosphinidene,
Diphosphine and
their Methyl
Derivatives,
and Mechanism of the
Borane-Assisted
Hydrogen Release.
M. H. MATUS, M. T.
NGUYEN and D. A.
DIXON
Journal of Physical
Chemistry A, 111,
1726 – 1736 (2007).
421. On the Loss of
a Methyl Radical
from Metastable
Dimethyl
Terephthalate
Molecular Ions
R. FLAMMANG, M.
DECHAMPS, M.
BOULVIN, P. GERBAUX,
P. C. NAM and M. T.
NGUYEN
International
Journal of Mass
Spectrometry, 261,
134 – 139 (2007).
422. Mono-, Di-,
Tri- and
Tetraphosphatriafulvenes:
Electronic Structure
and Aromaticity
T. HÖLTZL, M. T.
NGUYEN and T.
VESZPRÉMI
Journal of Molecular
Structure, Theochem,
in press (2007).
(Special Issue in
“Computational
Organic Chemistry”).
423. Molecular
Mechanism of
Hydrogen Release
Reactions:
Topological Analysis
using the Electron
Localization
Function.
G. GOPAKUMAR, V. S.
NGUYEN and M. T.
NGUYEN
Journal of Molecular
Structure, Theochem,
in press (2007).
(Special Issue in
“Computational
Organic Chemistry”).
424. Quantum
Chemical and
Statistical Rate
Investigation of the
CF2(a3B1) + NO(X2P)
Reaction: A Fast
Chemical Quenching
Process.
T. L. NGUYEN, S. A.
CARL, M. T. NGUYEN
and J. PEETERS
Journal of Physical
Chemistry A, ASAP
web (2007).
425. Interaction of
Triatomic Germanium
with Lithium Atoms:
Electronic Structure
and Stability of
Ge3Lin Clusters.
G. GOPAKUMAR, P.
LIEVENS and M. T.
NGUYEN
Journal of Physical
Chemistry A,
accepted (2007).
426. The Exchange
Coupling in Cr3On (n
= 0 – 3) Clusters.
E. JANSSENS, X. J.
HOU, S. NEUKERMANS,
X. WANG, R. E.
SILVERANS, P.
LIEVENS and
M. T. NGUYEN
Journal of Physical
Chemistry A,
accepted (2007).
427. Ammonia
Triborane:
Theoretical Study of
the Mechanism of
Hydrogen Release.
V. S. NGUYEN, M. H.
MATUS, M. T. NGUYEN
and D. A. DIXON
Journal of Physical
Chemistry A,
accepted (2007).
Manuscripts
Submitted for
Publication
428. Chromium-doped
Germanium Clusters
CrGen (n = 1-5):
Geometry, Electronic
Structure and
Topology of Chemical
Bonding.
X. J. HOU, G.
GOPAKUMAR, P.
LIEVENS and M. T.
NGUYEN
ChemPhysChem,
submitted (2007).
429. Sc@Cu16+, A
Stable Dopant
Encapsulated Copper
Fullerene:
Experimental
Observation
and Computational
Identification
N. VELDEMAN, S.
NEUKERMANS, T.
MEYLAERS, P.
LIEVENS, T. HÖLTZL,
T. VESZPRÉMI and M.
T. NGUYEN
Physics Reviews
Letters, submitted
(2007).
430. OCCO.+, NNCO.+
and NNNN.+ Radical
Cations.
R. FLAMMANG, R.
SRINIVAS, M. T.
NGUYEN and P.
GERBAUX
European Journal of
Mass Spectrometry,
submitted (2007).
431. Alane as an
Efficient Catalyst
for Hydrogen Release
from Ammonia Borane.
M. T. NGUYEN, V. T.
NGAN and V. S.
NGUYEN
Journal of the
American Chemical
Society, submitted
(2007)
432. Heats of
Formation of Some
Boron Hydride Anions
and Dianions and
Their Ammonium Salts
[BnHmy-][NH4+]y,
with y = 1 – 2.
M. T. NGUYEN, M. H.
MATUS and D. A.
DIXON
Inorganic Chemistry,
submitted (2007).
433. The H2 Release
from Ammonia Borane
Dimer (BH3-NH3)2 and
Its Zwitterionic
Isomers: a Quantum
Chemical
Investigation.
V. S. NGUYEN, M. H.
MATUS, D. J. GRANT,
M. T. NGUYEN and D.
A. DIXON
Journal of Physical
Chemistry A,
submitted (2007).
434. Effets of
Fluorine
Substitution on the
Molecular Properties
of Dimethyl Ethers.
A Theoretical
Investigation.
P. C. NAM, M. T.
NGUYEN, Th.
ZEEGERS-HUYSKENS
Chemical Physics,
submitted (2007).
435. Gas Phase
Nitrosation of
Ethylene.
P. GERBAUX, N.
DECHAMPS, R.
FLAMMANG, M. T.
NGUYEN, P. C. NAM,
F. DJAZI,
F. BERRUYER and G.
BOUCHOUX
International
Journal of Mass
Spectrometry,
(2007).
436. The
Boron-Nitrogen-Hydrogen
Compounds and their
Use in Chemical
Hydrogen Storage.
M. T. NGUYEN, M. H.
MATUS, D. A. DIXON,
D. CAMAIONI
Chemical Reviews,
(2007)
437. The Sulflowers:
Electronic Structure
and Aromaticity.
G. GOPAKUMAR, T.
HÖLTZL, T. VESZPRÉMI
and M. T. NGUYEN
Journal of Physical
Chemistry A, (2007).
438. The Triplet
State of Indigo:
Electronic Structure
Calculations.
V. T. NGAN, G.
GOPAKUMAR and M. T.
NGUYEN
Chemical Physics
Letters, (2007).
