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1976 - 1979 TOP OF PAGE1.
Etude Théorique de la Cycloaddition de l'Ylure de
carbonyle sur l'Ethylène. 2.
Theoretical Study of the Vinyl Azide-v-Triazole
Isomerization. 3. Etude Théorique de la Cycloaddition de la Nitrone
sur l'Ethylène. 4.
Contribution to the Theoretical Study of Reaction Mechanisms. 5.
Etude Théorique de la Formation, de l'Isomérisation
et de la Décomposition des Molécules de 6. Theoretical Study on the Reactions of Dipoles-1,3
with Nucleophiles. | ||
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1980 - 1989 TOP OF PAGE 7.
Theoretical Study on the Reaction of Water with the
1,3-Dipoles Fulminic Acid and 8. Etude Théorique de l'Isomérization Z-E des Oximes
C-substituées. 9.
Réactivité de l'Acide Fulminique : Transfert
Intramoléculaire du Proton et Protonation des 10.
Can Hexazine (N6) Be Stable ? 11.
Theoretical Study of Ketenimine : Geometry, Electronic
Properties, Force Constants 12.
An Ab Initio SCF and CI Study of Ketene Imine. 13.
Note sur le Mécanisme Réactionnel de la Transposition de
Dimroth. Une Etude Ab Initio. 14.
A Theoretical Study of Molecular Structures and Electronic
Properties of Aldoximes : 15.
A Statistical Analysis of the Theoretical Results Obtained
for Concerted 1,3-Dipolar Cycloadditions. 16.
Ab Initio Calculations of the Molecular Structures and the
Electronic Properties of 17.
Ab Initio Calculations of the Molecular Structures and the
Electronic Properties of 18.
Ab Initio Calculations of the Molecular Structures and the
Electronic Properties of 19.
Ab Initio CI Study in the Singlet-Triplet Separation of
Ethylidene, CH3CH. 20.
Ab Initio Calculation of Molecular Properties of
Cyanopolyynes H-(C_C)n-CN. 21.
Etude théorique de la Structure
et de la Réactivité de l'Anion du Pentazole. 22.
Localized MO Analysis of the 1,2-Hydrogen Shift Mechanism. 23.
The Reaction Pathway for the Hydration of Ketenimine by
Water Dimer. An Ab Initio Study. 24.
An Ab Initio Study of the Formation and Structure of
H2CN+.N2. 25.
Ab Initio Study of the Hydration of Ketenimine (CH2=C=NH) by
Water and Water Dimer. 26.
Ab Initio Calculation of the Molecular Structure and
Electronic Properties of 27.
A Comparative Ab Initio Study of the Molecular Structures
and Electronic Properties of 28.
An Ab Initio SCF Study on the Stability and Structure of
H2CN+.nN2 Clusters. 29.
Ab Initio SCF Study of Trisulfur Trinitride Anion (S3N3)-. 30.
An Analysis of Reactant Approach in Concerted 1,3-Dipolar Cycloaddition by 31.
Is N6 an Open-chain Molecule ? 32.
Scaling Factors for the Calculated Ab Initio Force Field of
Ketenimine. 33.
Ab Initio Calculations of the Molecular Structures and the
Electronic Properties of 34.
A Theoretical Study of the Formation of Carbonic Acid from the Hydration of
Carbon Dioxide : 35.
Molecular Orbital Study on the Hydrolysis of Ketene by Water Dimer :
36.
Ab Initio SCF Study of The Molecular Structure and Relative
Stabilities of 37.
An Ab Initio CI Study of the Stability and Electronic
Structure of NiCO and CuCO. 38.
Comparative SCF Study of the Nature of the Carbon-Phosphorus
Bond in Phospha-alkynes, 39.
Diphosphene (HP=PH) and Phosphino-phosphinidene (H2P-P) : 40.
Ab Initio CI Study of the Ground and Excited States of CuF2
and CuCl2. 41.
An Ab Initio SCF Study of Molecular Structures and
Electronic Properties of 42.
Hypothesized Structures for the CH3O2+ Cation Isomers in
Several Ion-Neutral Reactions. 43.
Triaziridines. Part III. Triaziridine, Azimine and Triazene
: 44.
Protonation of Nitrous Acid and Formation of the Nitrosating
Agent NO+ : 45.
Protonation of Nitric Acid and Formation of NO2+ : An Ab
Initio Study. 46.
Singlet 1A" Methylnitrene : A Possible Intermediate in
the Photochemical 47.
An Ab Initio Study of the Electronic Spectrum of
Dichlorocarbene, CCl2. 48.
An Ab Initio Study of the Formation and Structure of
NO+.(N2)n (n=1 and 2) Clusters. 49.
Stereoelectronic Effect in Anionic 1,1-Addition to
Isocyanides. 50.
Structure and Relative Energies of Some Nitrogen-containing
Radical 51.
Structure and Properties of Phosphaketene (H-P=C=O) :
52.
Structure and Properties of 1-Phospha-allene (H2C=C=PH) :
53.
Structures and Properties of Carboimidophosphene (HP=C=NH)
and Carbodiphosphene (HP=C=PH). 54.
Structure, Stability and Vibrational Spectrum of the
Fluoroformate Anion. 55.
Can 1,2,3-Oxadiazole be Stable ? 56.
Can the Pentazole Anion (N5-) Be Isolated and/or Trapped in
Metal Complexes ? 57.
An Ab Initio Study of the Ground and Excited States of HPO. 58.
A Theoretical Study of the Phosphinonitrene (H2P=N) - Iminophosphane (HP=NH) Rearrangement. 59.
An Ab Initio Calculation of the Electronic Structure of
Copper Dioxide. 60.
An Ab Initio Study of the Ground and Excited States of
CuH2 and CuH2+. 61.
On the Preferred Protonation Site in Furan and Vinyl
Alcohol. An Ab Initio Study. 62.
The Structure and Bonding of the Lithium Metaborate (LiBO2)
Molecule. An Ab Initio Study. 63.
Imidate Anions : E/Z Interconversion by Rotation vs.
Nitrogen Inversion ? 64.
Can the Cyclic Hexaphosphabenzene (P6) Exist ? 65.
An Ab Initio Calculation of the Barrier to Inversion in
NF3+. 66. An Ab Initio Study of the Electronic Spectrum of
Dichlorosilylene. SiCl2 67.
Ab Initio Calculation of the Geometries and Electronic
Structures of Phosphaalkynes Cations, 68.
R2PCR : *3-Phosphinocarbene vs. *5-Phosphaacetylene.
Theoretical Study of the CH3P Isomers. 69.
On the E-Z Isomerization in Phosphaalkene Metal Complexes. 70.
A Theoretical Characterization of some Diatomic Copper Species. 71.
An Ab Initio Study on the McLafferty-type Rearrangement in
the Butanal 72. A Theoretical Calculation of some Low-Lying Electronic
States of BO2+. 73.
Ab Initio Study of Insertion of Unsaturated Carbenes.
Transition Structure and 74.
Ab Initio Calculation on Low-Lying Electronic States of the
PX, PX+ and 75.
Structures and Relative Stabilities between RCP and their
Energetically Higher-lying 76.
Low-coordinated Phosphorus-Phosphorus Compounds.
77.
Triazene : An Ab Initio Molecular Orbital Study of
Structure, Properties and Hydrogen 78.
Phosphonitrenium, Phosphonitrilium and Aminophosphenium
Cations. 79.
An Ab Initio Study of the Mechanism of the *-Alkynone
Cyclization. 80.
An Ab Initio Study of the Diadic Prototropic
Tautomerism H3PX ¸ H2PXH (X = O, NH and CH2). 81. An Ab Initio Calculation of the Acid-catalysed Hydrolysis of
N-Nitrosoamines. 82.
Mechanism of the Curtius-type Rearrangement in the Boron
Series. 83.
Ab Initio Study of the Hydration of Carbon Dioxide :
Additional Comments Based on 84.
A Curtius-type Rearrangement in Silicon Series : an Ab
Initio Study of the Model Silylnitrene 85.
Non-stereospecificity in Neutral 1,1-Addition to
Isocyanides. An Ab Initio Study of the Reactions of 86.
Ionization Potential and Hyperfine Splitting Constant of the
F2-.. Radical Anion. 87.
The Protonation of Diphosphene (HP=PH) and
Phosphinophosphinidene (H2P-P). 88.
Structures and Stabilities of the Radical Anions [H2P2]-.,
[H2PN]-. and [H2N2]-.. 89.
Comment on "Ab Initio Quantum-mechanical Study of the
Unimolecular Pyrolysis 90.
Ab Initio Calculation of the Ionization Potentials,
Hyperfine Splitting Constants of 91.
Structures and Energies in the Simplest Compounds with P=S
bond : HPS, HPS+., HSP and HSP+.. 92.
Structures and Energies of the two lowest-lying Electronic
States in the Sulphido-borons 93.
Effect of the Interacting Lithium Atom on the Vinylidene-Acetylene Rearrangement. 94.
An Ab Initio Study of the Hydrogen Addition to Methyl
Isocyanide (CH3N*C) and 95.
Intermediacy of Nitrene in the Curtius-type Rearrangement of
Phosphinic Azides. 96.
Calculations on the Electron Affinity of Silylene (SiH2). 97.
On the Geometry, Ionization and Dissociation Energies of the Formyl Anion (HCO-). 98.
Molecular Structure and Spectroscopic Properties of Carbodiimide (HN=C=NH). 99.
Calculations on the Electron Affinities of the Phosphorus
Atom and its Hydrides (PHn, n=0-4). 100.
Structures and Energies in some Simple Germylenes, GeXY (X,
Y = H, F, Cl). 101.
A Theoretical Study of the (HP2)+ Cation and (H2P2)2+ Dications : Stable Bridged Structures. 102.
Structures and Energies of the Simplest Phosphinoyl (H2PO).
and 103.
A Theoretical Investigation of the Intermediacy of Alkylidene Carbenes and
104.
Structures and Energies of the (BH2P) Isomers and Interaction
of Borylphosphinidene with 105.
Molecular Orbital Study of the Complexation of P5 and P6
Rings with Arenemetal Fragments. 106.
1,3-Hydrogen Shifts in Formic and Thioformic Acid Radical
Cations. 107.
Isocyanogen (NCNC) and Diisocyanogen (CNNC) : 108.
1,2-Hydrogen Shifts in Thioformaldehyde (H2C=S),
Phosphazene (HP=NH) and 109.
Comment on "The Radical Cation of Ethyl
Dithioacetate" 110.
Facile 1,3-Hydrogen Shifts in the *-State of Radical Cations : |
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1990 - 1995 TOP OF PAGE 111.
Stereospecificity in Anionic 1,1-Addition to Isocyanides. 112.
Theoretical Prediction of the Stereochemistry and Regiochemistry in
113.
An Ab Initio Study of the Cyclisation and Rearrangement of
Vinyl-, Imidoyl- and Formyl-Ketene. 114.
Calculated Properties of the Weak Complexes between Methane
and Hydrogen Cyanide. 115.
Comments on the Stable Points on the N6 Energy Hypersurface. 116.
Elimination Reactions of Hydrazonium Salts : Experimental
and Theoretical Evidence for 117.
F2P*N : A Remarkably Stable Species. 118.
Contrasting Behaviour of Hydrogen Fluoride and Hydrogen
Chloride in 119.
How Reliable Are Ab Initio Calculations ? The Structure and
Conformation of 120.
Nucleophilic Addition to Nitrile Oxides : Concerted or
Stepwise ? 121.
Fulminic Acid (HCNO) : Bent versus Linear Equilibrium
Structure ? 122. 1,3-Hydrogen Shift in Propene Radial Cation : a Facile
Antarafacial Rearrangement 123.
Unimolecular Rearrangements Connecting Hydroxyethylidene
(CH3-C-OH), Acetaldehyde 124.
Stability and Chemical Properties of Thiiranimine. 125
The Distonic HC;+(OH)OC;.H2 Radical Cation : A Stable Isomer
of Ionized Methyl Formate. 126
Ionized Methyl Formate (CH3OCHO+.) and Its Distonic Isomer (C;.H2OC;+HOH) 127
Heats of Formation of Isomeric [C,H4,O]+., [C,H3,N]+. and
[C,H5,N]+. Radical Cations. 128
Calculated Properties of some Oxoborons R-B=O (R=H,F,Cl
and CH3) and 129
Remarkable Effect of the Fluorine and Chlorine Atoms on the
Stability of 1H-Phosphinene. 130
Structure, Infrared and Raman Spectra, and Thermochemistry
of Trithia [1,1,1] propellane. 131
An Ab Initio Study of a Retro-Wolff Rearrangement : From
Diazafulvenone to 132
Hydration of Bis(pentamethylphenyl)- and
Bismesityl-ketenes leading to Ene-1,1-diols 133
The identity of the Six Nitrogen atoms (N6) Species. 134
Comment on the Accurate Theoretical Determination of Heats
of Formation 135
Molecular Orbital Study of the Triphosphorus Species (P3)
and 136
The LiC2H2 and NaC2H2 Adducts. Is Sodium-vinylidene Observed
in Matrix Reaction 137
Unimolecular Chemistry of the Protonated Ethyl Cyanide and
Ethyl Isocyanide : 138
A Mass Spectrometric and Ab Initio Molecular Orbital
Characterization of 139
Heats of Formation and Proton Affinities of some Oxoborons
(R-B*O) and Sulfidoborons 140
Theoretical Study of the Dimerization of Phosphoethyne
(H-C*P) : 141
On the Energy Barrier for 1,2-Elimination of Methane from
the Dimethyloxonium Cation 142
A Theoretical Study of the O=S-B*O Radical 143
The Structure and Conformation of Chlorosulfonylisocyanate
and Cyclopropylisocyanate 144
Mechanism of the Beckmann Rearrangement of Formaldehyde Oxime and
145
1,3-Hydrogen Shift in Phosphapropenes : Suprafacial
Sigmatropic Rearrangements 146
Unimolecular Chemistry of Ionized Vinylamine [CH2CHNH2]+. :
147
Theoretical Evidence of a Singlet *-Oxocarbene Intermediate
in 148
Theoretical Characterization of the Reaction Between Nitric
Oxide and Ketenyl Radicals 149
Experimental Investigation of the Reaction between Nitric
Oxide and Ketenyl Radicals 150
Effect of Fluorine and Chlorine Atoms on the Stability of Phosphino-substituted Nitrenes
151
Calculated Properties of Triphospha[1,1,1]-propellane 152
A Theoretical Comparison of the Phosphino and Amino Groups
in 153
Ring-Chain Rearrangements of Phosphirane 154
Concerning the Heats of Formation of the [C,H3,N]+. Radical Cations 155
Effect of Fluorine and Chlorine Substituents on Stabilities
of Diphosphaallene, Diphosphirene and 156
Hydrogen Cyanide Loss from [C,H5,N2]+ Cations :
1,2-Elimination versus Beckmann Rearrangement. 157
C2B7H9 : Snap-shots of a Rearranging Carborane 158
The Thionitrosyl Free Radical (H2NS) and Its Ionic
Counterparts (H2NS+ and H2NS-). 159
Classical and Non-Classical Silicon Radical Cations :
HnSiX+. Species (X = N, O, F, P, S and Cl) 160
A Photoionization and Molecular Orbital Study of
Cyclobutanol and 161
Mechanism of the Cycloaddition of Isocyanide to Silene :
Siliranimine versus Silaziridine 162
Formation of CH(a4*-and/or X2*) in the Reaction of Ketenyl
Radicals with Oxygen Atoms. 163
Reaction of Phosphaethene with Hydrogen Isocyanide : [2+1]
versus ]2+2] Cycloaddition 164
A Theoretical Study of the Reaction of SiH2 with C2H2 and
C2D2 165
Theoretical Study of the Thermal Decomposition of Acetic
Acid : 166
The Gas Phase Nitrogen Disulfide Radical (SNS) 167 Theoretical Characterization of Free
N-(Methoxycarbonyl)Glycine and Its Interaction with Water 168
Important Role of the Beckmann Rearrangement in the Gas
Phase Chemistry of Protonated 169
Can Silacetylene Be Observed ? A Theoretical Treatment
of the Tunneling Effect. 170.
Some Comments on the Calculations of Vibrational Circular
Dichroism Spectra |
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1996 - 1998 TOP OF PAGE 171
Gas Phase Chemistry of Protonated Ethylamine : 172
Opening the Aziridinimine Ring : A Theoretical Study. 173
Reaction of Isocyanic Acid and Hydrogen Atom (H+HNCO) :
Theoretical Characterization 174
Theoretical Analysis of the Methane Elimination from Oxonium
Cations [R3O]+, R = H, CH3 175
Theoretical Analysis of Reactions between Phosphanylnitrenes
and Boranes : 176
Kinetic Analyses Combining Quantum Chemical and Quantum
Statistical Methods : 177
Kinetic Study in a Microwave-Induced Plasma Afterglow of the
Cu(42S) 178
Another Look at the Decomposition of Methylazide and Methanimine:
How Is HCN Formed? 179
Some Calculated Properties of Phenylphosphinidene (C6H5P) 180
In Search of Singlet Phosphinidenes 181
Properties of Phosphorus Compounds by Density Functional
Theory : 182
Azidopentazole is Probably the Lowest-Energy N8 Species. A Theoretical Study. 183
A Theoretical Study of Thionitrosyl Azide (N3-N=S), Thiazyl
Azide (N3-SºN) and 184
A Search for Thionitrosyl Chloride (Cl-N=S) in the Gas Phase 185
Is Acetylene Radical Anion with a Trans-Bent Form Observed
in Matrix Experiment? 186 Ab Initio Calculation and Kinetic Analysis of the Reaction
of Silylene with 187
Difficulties of Density Functional Theory in
Investigating Addition Reactions of the Hydrogen Atom 188
The Fluorine Effect on the Stability of Phosphaalkenes,
Phosphasilenes, Oxophosphorane, 189
A Theoretical Investigation of Cycloadditions of Hydrogen
Isocyanide to 190
Theoretical Characterization of the Hydrogen Bond
Interaction between 191
Ab Initio Calculations on the Hydrogen Bond Interaction
between Diacetamide and Ammonia 192
A New Look at the Classical Beckmann Rearrangement : A Strong Case of Active
Solvent Effect 193
Mechanism of the Beckmann Rearrangement in Sulfuric Acid Solution 194
Ab initio Calculations and Quantum Statistical RRK Analysis of
the SiH3 + NO Reaction 195.
On the Loss of SH from the Molecular Ions of S-alkyl
Thioformates : 196
Calculation of the Hyperfine Constants of Phosphorus
Containing Radicals 197
Efficient Calculation of Isotropic Hyperfine Constants of Phosphorus Radicals
198
Quantum Chemical Study of Hydrogen-bonded C4H2…HCl Complexes 199
Theoretical Studies on the H2O…ClF Complex 200
How Many Water Molecules Are Actively Involved in the Neutral Hydration of
Carbon Dioxide ? 201
Regioselectivity of Oxetane Formation in the
Photocycloaddition of 202
On the Asynchronism of Isocyanide Addition to Dipolarophiles
: Application of Local Softness 203
New Look at Free Radical Addition to Olefins Using Local
Reactivity Indices 204
Observation of Thiohydroxy-hydroxy-carbene [HS-C-OH] when
Searching 205
Mechanisms of NH2 + CO2 Formation in OH + HNCO Reaction :
206
On the Geometry and Inversion Process of PF3+ (X 2A1) 207
Why a-Azido Five-membered Heterocycles Decompose So
Fast? 208
Novel b-Distonic Radical Cations [CnH2n+2S].+ (n=2,3) Formed
upon Decarbonylation 209
A Theoretical Study of the Beckmann Rearrangement Involving
Aliphatic and 210
On the Loss of Water from the Molecular Ions of S-Alkyl Thioformates
211
Thionitrosyl Cyanide (NCNS) 212
Mechanism of the Beckmann Rearrangement: 213
Unimolecular Chemistry of the Gaseous Cyclopropylamine
Radical Cation 214
Formation and Characterization of Acetonitrile N-methylide
[CH3CNCH2].+. 215
The Gas Phase RnX-NO+ (X = O,N,S) Cations: 216
Theoretical Studies on C2H+NO Reactions: Mechanism for HCN+CO and HCO+CN Formation 217
Theoretical Investigations of the Gas Phase Pre-reactive
Complexes of Oxirane 218
Approach to Regiochemistry using Local Softness in
1,3-Dipolar Cycloadditions 219
A Density Functional Study of Weakly Bound Hydrogen Bonded
Complexes 220
Theoretical Study on Unimolecular Reactions of Acetyl
Cyanide and Acetyl Isocyanide 221
Theoretical Analysis of Reactions Related to the HNO2 Energy
Surface: OH + NO and H + NO2 222
Protonation and Deprotonation Energies of Uracil :
Implications for the Uracil-Water Complex 223
Theoretical Study of the H2+NO and Related Reactions of [H2NO]
Isomers 224 Theoretical Studies on the C2H + O2 Reaction:
225
Stabilization of Phosphinidenes by Metal Complexation: A
Theoretical Study of Cr(CO)5-PH 226
Theoretical Studies on the CH3CO+Cl Reaction:
227
A Theoretical Study of the CH2N System: 228
Inversion Processes in Phosphines and their Radical Cations:
229
Theoretical Study of the Interaction between Thymine
and Water. 230
Density Functional Approach to Regiochemistry,
Activation Energy and 231
Theoretical Investigations of the Gas-Phase Dimers
(CH4,HX), X = F, Cl, Br 232
On the Formation of the .CH2CH2CH=NH2+ Distonic Radical
Cation upon Ionization of 233
Experimental and Theoretical Evidence for a Concerted Catalysis by 234
The Alcoholysis Reaction of Isocyanates Giving Urethanes:
235
Regional Matching of Atomic Softnesses in Chemical
Reactions: 236
The Gas Phase Sulfur-Containing Distonic Radical
Cation HC+(OH)SC.H2 237
Theoretical Study of the Potential Energy Surface Related to H2N+NS Reaction:
238
Amination of Ketenes: Evidence for a Mechanism Involving Enols
of Amides as Intermediates 239
Some Comments on Chemical Reaction Theory |
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1999 - 2000 TOP OF PAGE 240
1,3-Sigmatropic Shifts in Carbonylketenes,
Carbonylisocyanates and Analogous Compounds 241
Thiol-Thione Tautomerism in Thioformic Acid: Importance of
Specific Solvent Interactions 242
Phosphinidene Transition Metal Complexes: A Combined ab
initio MO-DFT Study of Cr(CO)5-PR 243
On the Heats of Formation of Formyl Cyanide and Thioformyl
Cyanide 244
Another Look at the Mechanism of the Concerted 1,3-Dipolar Cycloaddition of Fulminic Acid to Acetylene 245
Potential Energy Surface for Unimolecular Dissociations and
Rearrangements on 246
On the Heat of Formation of Methylketene, Dimethylketene and
Related Species 247
[C2H4OS].+ Radical Cations Derived from Alkyl Thioformates:
Tandem Mass Spectrometry and 248
Potential Energy Surfaces Related to Thioxy-hydroxy-carbene
(HS-C-OH) and Its Radical Cation 249
Theoretical Study of Dithioformic Acid,
Dithiohydroxy-carbene and Their Radical Cations: 250
1,3-Dipolar Cycloadditions of Thionitroso Compounds (R-N=S):
A Density Functional Theory Study 251
Isomerization of Acetonitrile N-methylide
[CH3CNCH2].+ and N-methylketenimine [CH3NCCH2].+
252
Theoretical and Experimental (400-10000 cm-1) Study of the Vibrational Spectrum of Pentachlorophenol 253
Theoretical Study of the CH3+NS and Related Reactions:
Mechanism of HCN Formation. 254
Mechanism of [2+1] Cycloadditions of Hydrogen Isocyanide to
Alkynes: 255
Mechanism and Kinetics of the Reaction of Acetylene and Nitric Oxide 256
A Density Functional Study of the Dimerization of
Phosphaalkynes in 257
The Hydration Mechanism of Ketene: 15 Years
Later 258
Necessity to Consider a Three-Water Chain in Modeling the
Hydration of Ketene Imines and Carbodiimides 259
Regiochemistry of 1,3-Dipolar Cycloadditions between Azides
and Substituted Ethylenes: A Theoretical Study 260 Protonation and Deprotonation Enthalpies of Guanine and
Adenine and Implications for the Structure 261
A Quantum Chemical Study of Three Isomers of N20 262
Contrasting Mechanism of the Hydration of Carbon Suboxide
and Ketene. A Theoretical Study 263
Calculated Properties and Ring-Chain Rearrangements of Triphosphirane (P3H3) 264
Theoretical Study of the Protonation and Deprotonation of
Cytosine. 265
Theoretical Study of the Pentanitrogen Cation (N5+) 266
Electronic Structure Calculations on the Reaction of Vinyl
Radical with Nitric Oxide 267 Para-phenylbisphosphinidene and its Carbene and Nitrene
Analogues: an ab initio study 268
Theoretical Study of Structure-Property Relationship in Phosphole Monomers 269 HP4- and (CH2)P3- Anions Form Four-membered
Rings with an Allyl Moiety. An ab initio / NMR Study. 270
Collisional Interaction of Ionized Pyridine N-oxides with
Various Targets in a New Hybrid Mass Spectrometer 271
Dehalogenation of Protonated 1,2,4-Triazoles: Synthesis of
New Heterocyclic Carbenic and 272
On the Triplet-Singlet Energy Gap of Acetylene 273
DFT Study of the Interaction between Guanine and Water 274
Theoretical Study of the Solvent Effect on the Hydrogen
Abstraction Reaction 275
Density Functional Calculations on Simple Carbonyl Bases: Protonation and
276
Calculated Heats of Formation of Simple Phosphinidenes
(Phasphanylidenes, R-P) 277
Collisional Activation of Protonated Halogenopyridines:
Different Behaviour of Target Gases. 278
Condensation Reactions between 1,3-Butadiene Radical Cation
and Acetylene in the Gas Phase 279
Characterization of Ionized Carbenes in the Gas Phase 280
Are RR’C-PR”(BH3)2 ‘Electron-Poor’ Phosphorus Ylides?
An ab initio – NMR study. 281
Experimental and Theoretical Study of the Gas phase Reaction
of 282
Experimental and Theoretical Study of the Ethynyl Radical
with Acetylene (HC=C+HC=CH) 283
Triplet-Singlet Energy Gaps in Iodo-Carbenes (I-C-X):
Remarkable Discrepancy |
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2001 - 2002 TOP OF PAGE
284
Low-Energy Barrier Proton Transfer in Protonated Benzene-Water Complex
285
Evidence for the Production of Propene Ion in the Gas phase.
286
A Theoretical Study on the Molecular and Electronic Structure of Heteroaromatic
287
High-energy Collisional Activation of the Molecular Ions of Thiophene-2-one
288 How the Fourteen Most Stable CH4P2 Isomers Interconvert – An Ab Initio
/ NMR Study.
289
Decomposition Mechanism of the Polynitrogen N5 and N6 Clusters and Their
Ions
290
Theoretical Study of the Electronic Structure of XCCP Molecules (X = H,
F, Cl, Br, I):
291
Theoretical Study of Tautomeric Forms of Uracil. I. Relative Order
of Stabilities and
292
Theoretical Study of Uracil Tautomers. II. Interaction with Water
293
Thiouracils: Acidity, Basicity and Interaction with Water
294
Density Functional Calculations on Protonated and Deprotonated Thiouracils
and
295
Thiouracils: Structures, Tautomerism, Interaction with Water, and
Functioning in
296 Theoretical Study of the Ring Opening of Phosphirane and Silirane: Constrasting
297
Another Look at the Electron Attachment to Nitrous Oxide.
298
Theoretical Study of Cyano-phosphapropyne (NCCP), isocyano-phosphapropyne
(CNCP)
299
Kinetic Stability of Novel Nitrile Ylides
300
Hydrogen Bonding in Benzonitrile – Water Complexes
301
Mechanism of the Ring-Chain Rearrangement in Phosphiranes:
302
Theoretical Study of Cyclopropenones and Cyclopropenethiones:
303
The Reaction of C2H radicals with C2H6: Absolute Rate Coefficient Measurements
for
304
Mononuclear 2(4e)-bonded Phosphaalkyne Complexes: Selective Formation of a
305
A Quantum Chemical Study on the Potential Energy Surface of Mg (1S) + N2O Reaction.
306 Theoretical Study of [2+1] Cycloaddition of CO and CS to Acetylenes forming
307 Protonation of Gaseous Halogenated Phenols and Anisols and its Interpretation using
308
Experimental and Theoretical Investigation of the Protonation Thermochemistry
of Haloethanes.
309
Ionized Benzonitrile and its Distonic Isomers
in the Gas Phase.
310
Nitrous Oxide (N2O) as a 1,3-Dipole: A Theoretical Study of
its Cycloaddition Mechanism.
311 Collisional Activation of Protonated Halogenopyrazoles.
312
PCCP and Its Isomers: A Theoretical Study.
313
Skeletal Rearrangements of Protonated Hydrocarbons:
314
Ionized Phenol and its Isomers in the Gas Phase.
315
From Localized to Delocalized Annulenes: How Ring Strain Enhances Delocalization
in Higher Annulenes.
316
A Theoretical Reevaluation of the Heat of Formation of Phenylcarbene.
317
Comment on the Electronic Reorganisation in 1,3-Dipolar Cycloaddition of
Fulminic Acid to Acetylene
318
Isomerisation and Dissociation of Ionized Dimethyl Sulfoxide: A Theoretical
Insight.
319
Influence of Building Block Aromaticity
in the Determination of Electronic Properties 320
Structure-Property Relationships
in Phosphole Oligomers: A Theoretical Insight. 321
Density Functional Study on N-Fused Porphyrin: Electronic, Magnetic and
322
The Reaction of C2H with H2: Absolute
Rate Coefficient Measurements and Abinitio Study. 323
Experimental and Theoretical
Study of Dicyanocarbene C(CN)2 324
Key properties of Monohalogen
Substituted Phenols: Interpretation in Terms of 325
Hydrogen Bonding between
Phenol and Acetonitrile. 326
Use of Local Softness for the Interpretation of Reaction Mechanisms 327
Collisional Induced Loss of NO2
Radical from Protonated Nitroimidazoles and Nitropyrazoles 328
Distonic Isomers of Ionized
Benzaldehyde 329
Ionized Aniline and Its Distonic
Radical Cations Isomers. 330
Mechanism of the Oxidation Reaction of
N2O with Cu via Nonadiabatic Electron Transfer. 331
Synthesis, Reactivity and Theoretical
Studies of the
η2(4e)-Bonded
Phosphaalkyne 332
Low Energy Barriers of H-Atom
Abstraction from Phenols 333
Theoretical Vibrational Analysis of
Monohalogenated Phenols. 334
Unnatural Covalent DNA Base
Pairing: Quantum Chemical Study. 335
Phenol: A Succinct Essay about
Its Bonding Ability in Three Examples. 336
4,4-p-Biphenyl bis-Phosphinidene:
Generation of a bis-W(CO)5 Complex and
337
Theoretical Study of the Molecular
Mechanism of the Li(2S1/2) + N2O(X 1S+) Reaction. |
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2003 - 2009 TOP OF PAGE
338.
Structure
– Property Relationship in Phosphole-containing Pi-Congugated Systems:
339.
An Ab
initio/RRKM study of the Potential Energy Surface of Triplet Ethylene and
340.
Nitromethane – Methyl Nitrite Rearrangement: A Persistent Discrepancy between
Theory and Experiment.
341.
Azido-Nitrene is Probably the N4 Species Observed in Mass Spectrometric
Experiments.
342.
Ab Initio
Study of Spectral and Thermochemical Properties of 1H-Phospholes.
343.
Nitrous
Oxide: Electron Attachment and Possible Scenario of Its Reactions with ns Metal
Atoms,
344.
Density
Functional Study of the Decomposition Pathways of Nitroethane and 2-
Nitropropane
345.
A Density
Functional Study of the Ground State Electronic Structure of
Phosphorus-Porphyrins,
346.
Molecular
and Electronic Structure of Zwitterionic Diamino-Meta-quinonoid Molecules.
347.
The Ring
Closure of Ethylene Phosphites is a New P(III)-Insertion Reaction. A
Computational Study.
348.
Protonation and Methylation of Thiophenol, Thioanisole and their Halogenated
Derivatives:
349.
An
Experimental and Theoretical Study of the Reaction of Ethynyl Radicals
350.
A Quantum
Chemical Study of the Protonation of Phenylphosphine and Its Halogenated
Derivatives.
351.
The Gas
Phase Basicity and Proton Affinity of 1,3,5-Cycloheptatriene – Energetics,
352.
General
and Theoretical Aspects of Phenols.
353.
Polynitrogen Compounds: 1. Structure and Stability of N4 and N5 Systems.
354.
A
Theoretical Approach to the Regioselectivity in 1,3-Dipolar Cycloaddition of
Diazoalkanes,
355.
The S-H
Bond Dissociation Enthalpies and Acidities of Para and Meta Substituted
Thiophenols:
356.
Theoretical and Experimental Study of the Conformation and Vibrational
Frequencies
357.
Electronic
Structure of Zwiterionic Diamino-Meta-Quinonoid Molecules: Identity of UV
Absorption Bands. 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, M. T. HIEN 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 and 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, N. 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, 811, 27 – 35 (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, 811, 77 – 89 (2007). (Special Issue in “Computational Organic Chemistry”). 424. 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, 111, 4355 – 4361 (2007). 425. 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, 111, 4150 – 4157 (2007). 426. 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 C, 111, 9603 – 9613 (2007). 427. Experimental Observation and Computational Identification of Sc@Cu16+, a Stable Dopant- Encapsulated Copper Cage. N. VELDEMAN, T. HÖLTZL, S. NEUKERMANS, T. VESZPRÉMI, M. T. NGUYEN and P. LIEVENS Physical Review A, 76, 011201 (Rapid Communication, 4 pages) (2007). 428. OCCO·+, NNCO·+ and NNNN·+ Radical Cations. R. FLAMMANG, R. SRINIVAS, M. T. NGUYEN and P. GERBAUX European Journal of Mass Spectrometry, 13, 173 - 175 (2007). 429. Ion-Molecule Reactions Involving Methyl Isocyanide and Methyl Cyanide. N. NOEMIE, R. FLAMMANG, M. BOULVIN, L. LAMOTE, P. GERBAUX, V. T. NGAN and M. T. NGUYEN European Journal of Mass Spectrometry, 13, 385 – 395 (2007). 430. 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, 111, 6628 – 6636 (2007). 431. Computational Study of the Release of H2 from Ammonia Borane Dimer (BH3NH3)2 and Its Ion Pair Isomers. V. S. NGUYEN, M. H. MATUS, D. J. GRANT, M. T. NGUYEN and D. A. DIXON Journal of Physical Chemistry A, 111, 8844 – 8856 (2007). 432. Heats of Formation of 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, 46, 7561 – 7570 (2007). 433. Effets of Fluorine Substitution on the Molecular Properties of Dimethyl Ethers. A Theoretical Investigation. P. C. NAM, M. T. NGUYEN, Th. ZEEGERS-HUYSKENS Journal of Molecular Structure, Theochem, 821, 71 - 81 (2007). 434. Heats of Formation of the Criegee Formaldehyde Oxide and Dioxirane. M. T. NGUYEN, T. L. NGUYEN, V. T. NGAN and H. M. T. NGUYEN Chemical Physics Letters, 448, 183 – 188 (2007). 435. The Triplet State of Indigo: Electronic Structure Calculations. V. T. NGAN, G. GOPAKUMAR, T. T. HUE and M. T. NGUYEN Chemical Physics Letters, 449, 11 - 17 (2007). 436. 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 Journal of Physical Chemistry A, 111, 13544 – 13553 (2007). 437. The Boron Buckyball has an Unexpected Th Symmetry. G. GOPAKUMAR, M. T. NGUYEN and A. CEULEMANS Chemical Physics Letters, 450, 175 – 177 (2008). 438. Energetics and Mechanism of Decomposition of Trifluoromethanol. M. T. NGUYEN, M. H. MATUS, V. T. NGAN, R. HAIGES, K. O. CHRISTE and D. A. DIXON Journal of Physical Chemistry A, 112, 1218 - 1231 (2008). 439. Heats of Formation of Triplet Ethylene, Ethylidene and Acetylene. M. T. NGUYEN, M. H. MATUS, W. A. LESTER Jr. and D. A. DIXON Journal of Physical Chemistry A, 112, 2082 – 2087 (2008). 440. Theoretical Study of the Hydrogen Release from Ammonia Alane and the Catalytic Effect of Alane. V. S. NGUYEN, M. H. MATUS, V. T. NGAN, M. T. NGUYEN and D. A. DIXON Journal of Physical Chemistry C, 112, 5662 – 5671 (2008). 441. Isomeric Recognition by Associative Ion/Molecule Reactions: The Phenol-Cyclohexadienone Case. L. TRUPIA, N. DECHAMPS, R. FLAMMANG, G. BOUCHOUX, M. T. NGUYEN, P. GERBAUX Journal of American Society of Mass Spectrometry, 19, 126 - 137 (2008). 442. Ion-Molecule Reactions Involving Ionized Toluene or Ionized Methyl Benzoate and Neutral Methyl Isocyanide. N. NOEMIE, R. FLAMMANG, M. BOULVIN, L. LAMOTE, P. GERBAUX, P. C. NAM and M. T. NGUYEN International Journal of Mass Spectrometry, 270, 101 – 110 (2008). 443. Tuning the Geometrical Structure by Doping the Silicon Clusters. P. GRUENE, A. FIELICKE, G. MEIJER, E. JANSSENS, V. T. NGAN, M. T. NGUYEN and P. LIEVENS ChemPhysChem, 9, 811 – 816 (2008). 444. The Cu7Sc Cluster is a Stable σ-Aromatic Seven-Membered Ring. T. HÖLTZL, E. JANSSENS, N. VELDEMAN, T. VESZPRÉMI, P. LIEVENS and M. T. NGUYEN ChemPhysChem, 9, 833 – 838 (2008). 445. The Cyclohexadienylidenemethanone Radical Cation Is a More Stable Distonic Isomer of Ionized Benzaldehyde. R. FLAMMANG, N. DECHAMPS, P. GERBAUX, P. C. NAM and M. T. NGUYEN Chemical Physics Letters, 456, 141 - 145 (2008). 446. Thermochemical Parameters of CHFO and CF2O. M. H. MATUS, M. T. NGUYEN, D. A. DIXON and K. O. CHRISTE Journal of Physical Chemistry A, 112, 4973 – 4981 (2008). 447. A Unified Perspective on the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces as Exemplified by the Reaction Between Phenols and Radicals. O. TISHCHENKO, D. G. TRUHLAR, A. CEULEMANS and M. T. NGUYEN Journal of the American Chemical Society, 130, 7000 – 7010 (2008). 448. Gas Phase Nitrosation of Ethylene and Related Events at the C2H4NO+ Landscape. P. GERBAUX, N. DECHAMPS, R. FLAMMANG, P. C. NAM, M. T. NGUYEN, F. DJAZI, F. BERRUYER and G. BOUCHOUX Journal of Physical Chemistry A, 112, 5418 – 5428 (2008). 449. Crystal Structure and ab initio Calculations of a Cyano-carbamimidic Acid Ethyl Ester. K. VAN HECKE, V. T. NGAN, P. NOCKEMANN, B. THIJS, M. T. NGUYEN, K. BINNEMANS and L. VAN MEERVELT Journal of Molecular Structure, 885, 97 – 103 (2008). 450. Unimolecular Chemistry of Metastable Dimethyl Isophthalate Radical Cations. R. FLAMMANG, N. NOEMIE, P. GERBAUX, P. C. NAM and M. T. NGUYEN International Journal of Mass Spectrometry, 275, 110 – 116 (2008). 451. Theoretical Study of the Interaction Between HNZ ( Z = O, S) and H2XNH2 (X = B, Al). Conventional and Dihydrogen Bonds. N. T. TRUNG, T. T. HUE, M. T. NGUYEN and Th. ZEEGERS-HUYSKENS Physical Chemistry Chemical Physics, 10, 5105 – 5113 (2008). 452. Chemical Bonding in the Boron Buckyball. A. CEULEMANS, J. TSHISHIMBI MUYA, G. GOPAKUMAR and M. T. NGUYEN Chemical Physics Letters, 461, 226 – 228 (2008). 453. ClClO2 Is the Most Stable Isomer of Cl2O2.. Accurate Coupled Cluster Energetics and Electronic Spectra of Cl2O2 Isomers. M. H. MATUS, M. T. NGUYEN, D. A. DIXON, K. A. PETERSON and J. S. FRANCISCO Journal of Physical Chemistry A , 112, 9623 – 9627 (2008). 454. Reactions of Diborane with Ammonia and Ammonia Borane: Catalytic Effects in Multiple Pathways for Hydrogen Release V. S. NGUYEN, M. H. MATUS, M. T. NGUYEN and D. A. DIXON Journal of Physical Chemistry C, 112, 9946 – 9954 (2008). 455. Mechanism of the Hydration of Carbon Dioxide: Direct Participation of H2O versus Microsolvation. M. T. NGUYEN, M. H. MATUS, V. E. JACKSON, V. T. NGAN, J. R. RUSTAD and D. A. DIXON Journal of Physical Chemistry A, 112, 10386 – 10398 (2008). 456. Carboxyl-functionalized task-specific ionic liquids for solubilizing metal oxides. P. NOCKEMANN, B. THIJS, T. PARAC-VOGT, K. VAN HECKE, L. VAN MEERVELT, I. HARTENBACH, T. SCHLEID, V. T. NGAN, M. T. NGUYEN and K. BINNEMANS Inorganic Chemistry, 47, 9987 – 9999 (2008). 457. Electronic Structure of Germanium Monohydrides GenH, n = 1-3. G. GOPAKUMAR, V. T. NGAN, P. LIEVENS and M. T. NGUYEN Journal of Physical Chemistry A, 112, 12187 – 12195 (2008). 458. Fluctionality and s-Aromaticity of Small Yttrium Doped Gold Clusters. L. LIN, T. HÖLTZL, P. GRUENE, P. CLAES, G. MEIJER, A. FIELICKE, P. LIEVENS and M. T. NGUYEN ChemPhysChem, 9, 2471 – 2474 (2008). 459. Internal Energy Effects on the Ion / Molecule Reactions of Ionized Methyl Isocyanides. R. FLAMMANG, J. DE WINTER,, P. GERBAUX, V. S. NGUYEN and M. T. NGUYEN European Journal of Mass Spectrometry, 14, 299 – 309 (2008). 460. Growing Mechanisms and Chemical Bonding in Scandium-Doped Copper Clusters: A Combined Experimental and Theoretical Study. T. HÖLTZL, N. VELDEMAN, J. De HAECK, T. VESZPREMI, P. LIEVENS and M. T. NGUYEN Chemistry, a European Journal, 15, 3970 – 3982 (2009). 461. Cu6Sc+ and Cu5Sc: Stable, High Symmetry and Aromatic Scandium-doped Coinage Metal Clusters. T. HÖLTZL, N. VELDEMAN, T. VESZPREMI, P. LIEVENS and M. T. NGUYEN Chemical Physics Letters, 469, 304 – 307 (2009). 462. Interaction of CHX3 (X = F, Cl, Br) with HNO Induces Remarkable Blue Shifts of Both C-H and N-H Bonds N. T. TRUNG, T. T. HUE and M. T. NGUYEN Physical Chemistry Chemical Physics, 11, 926 – 933 (2009). 463. Remarkable Blue Shifts of C-H and N-H Stretching Frequencies in the Interaction of Monosubstituted Formaldehyde and Thioformaldehyde with Nitrosyl Hydride N. T. TRUNG, T. T. HUE and M. T. NGUYEN Journal of Physical Chemistry A, 113, 3245 – 3253 (2009). 464. Fukui Function and Local Softness as Reactivity Descriptors. A. K. CHANDRA and M. T. NGUYEN In “Chemical Reactivity Theory: A Density Functional View”, Editor: P. K. Chattaraj, CRC Press, Boca Raton, Florida, U.S.A., Chapter 12, 163 – 178 (2009). 465. Thermochemistry and Electronic Structure of Small Boron and Boron Oxides Clusters and Their Anions. M. T. NGUYEN, M. H. MATUS, V. T. NGAN, D. J. GRANT and D. A. DIXON Journal of Physical Chemistry A, 113, 4895 – 4909 (2009). 466. Calculations Suggest Facile Hydrogen Release From Water Using Boranes and Alanes as Catalysts S. SWINNEN, V. S. NGUYEN, S. SAKAI and M. T. NGUYEN Chemical Physics Letters, 472, 175 – 180 (2009). 467. Electronic Structure of the Mixed Aluminum and Sodium Cluster Al2Na. L. LIN, Y. KITA, T. UDAGAWA, S. SAKAI and M. T. NGUYEN Chemical Physics Letters, 476, 236 – 239 (2009). 468. Lithium-Doped Germanium Nanowire? Experimental and Theoretical Indication. G. GOPAKUMAR, X. WANG, L. LIN, J. DE HAECK, P. LIEVENS and M. T. NGUYEN Journal of Physical Chemistry C, 113, 10858 – 10867 (2009). 469. Experimental Detection and Theoretical Characterization of Germanium-doped Lithium Clusters LinGe (n = 1 – 7). V. T. NGAN, J. DE HAECK, L. H. THUY, G. GOPAKUMAR, P. LIEVENS and M. T. NGUYEN Journal of Physical Chemistry A, 113, 9080 - 9091 (2009). 470. The Effect of the NH2 Substituent on NH3: Hydrazine as an Alternative for Ammonia in Hydrogen Release in the Presence of Boranes and Alane V. S. NGUYEN, S. SWINNEN, M. H. MATUS, M. T. NGUYEN and D. A. DIXON Physical Chemistry Chemical Physics, 11, 6339 -6344 (2009). 471. Hydrolysis of Aspartic Acid Phosphoramidate Nucleotides: A Comparative Quantum Chemical Study. S. MICHIELSSENS, N. T. TRUNG, M. FROEYEN, P. HERDEWIJN, M. T. NGUYEN and A. CEULEMANS Physical Chemistry Chemical Physics, 11, 7274 - 7285 (2009). 472. Fundamental Thermochemical Properties of Ammonia Borane and Dehydrogenated Derivatives (BNHn, n = 0-6) M. H. MATUS, D. J. GRANT, M. T. NGUYEN and D. A. DIXON Journal of Physical Chemistry C, 113, 16553 - 16560 (2009). 473. Resonance Structures of N-Heterocyclic Carbenes. T. HÖLTZL, V. T. NGAN, M. T. NGUYEN and T. VESZPRÉMI, Chemical Physics Letters, 481, 54 – 57 (2009). 474. Computational Study of Molecular Complexes Based on Ammonia Alane for Chemical Hydrogen Storage. V. S. NGUYEN, S. SWINNEN, M. T. NGUYEN and D. A. DIXON Journal of Physical Chemistry C, 113, 18914 – 18926 (2009). 475. Production of Hydrogen from Reactions of Methane with Boranes. S. SWINNEN, V. S. NGUYEN, S. SAKAI and M. T. NGUYEN Physical Chemistry Chemical Physics, 11, 9703 – 9709 (2009). 476. Origin of the Unusual Stability of B12 and B13+ Clusters. B. KIRAN, G. GOPAKUMAR, M. T. NGUYEN, A. K. KANDALAM and P. JENA Inorganic Chemistry, in press (2009). 477. In Search of Aromatic Seven-membered Rings. L. LIN, P. LIEVENS and M. T. NGUYEN Journal of Molecular Structure, Theochem, in press (2009). Invited Paper for the Special Issue on "Conceptual Insights from Density Functional Theory". 478. Quantum Chemistry Study of Symmetric Methyne Substitution Patterns in the Boron Buckyball J. T. MUYA, M. T. NGUYEN and A. CEULEMANS Chemical Physics Letters, in press (2009). 479. Study of the Adsorption Step in the Oxidative Dehydrogenation of Propane on V2O5(001) Using Calculations of Electronic Density of States N. N. HA, T. T. HUE and M. T. NGUYEN Interdisciplinary Sciences: Computational Sciences, in press (2009). 480. Density Functional Theory Study of the Oxidative Dehydrogenation of Propane on the (001) Surface of V2O5. N. N. HA, T. T. HUE, M. T. NGUYEN and M. C. LE International Journal of Quantum Chemistry, in press (2009). 481. Structure and electron delocalization of the boron oxide cluster B3(BO)3 and its anion and dianion T. B. TAI and M. T. NGUYEN Chemical Physics Letters, in press (2009). 482. Comment on “Tuning Magnetic Moments by 3d Transition-Metal-Doped Au6 Clusters” T. HÖLTZL, P. LIEVENS, T. VESZPREMI and M. T. NGUYEN Journal of Physical Chemistry C, accepted (2009). 483. Thermochemical Parameters of Caffeine, Theophylline and Xanthine N. T. CUONG, T. B. TAI, V. T. T. HA and M. T. NGUYEN Journal of Chemical Thermodynamics, accepted (2009). 484. Mercury Dications: Linear Form is More Stable than Aromatic Ring T. VESZPRÉMI, T. HÖLTZL and M. T. NGUYEN Physical Chemistry Chemical Physics, accepted (2009). 485. Thermochemistry and Electronic Structure of Small Boron Clusters Bn (n = 5-13) and Their Anions. T. B. TAI, D. J. GRANT, M. T. NGUYEN and D. A. DIXON Journal of Physical Chemistry A, accepted (2009). 486. Formation of Phosphaalkyne Trimers: A Mechanistic Study T. HÖLTZL, M. T. NGUYEN and T. VESZPREMI Organometallics, accepted (2009). 487. Phenomenological Shell Model and Aromaticity in Metal Clusters T. HÖLTZL, T. VESZPRÉMI, P. LIEVENS and M. T. NGUYEN Invited book chapter in “Aromaticity of Metal Clusters”, Editor: P. K. Chattaraj, CRC Press, Boca Raton, Florida, USA, in press (appeared in April 2010). 488. Endohedrally Doped Silicon Clusters. N. VELDEMAN, P. GRUENE, A. FIELICKE, P. CLAES, V. T. NGAN, M. T. NGUYEN and P. LIEVENS Invited book chapter in “Handbook of Nanophysics” (seven volume set), edited by Klaus D. Sattler, CRC Press, Boca Raton, Florida, USA, in press (appeared in May 2010) Manuscripts Submitted for Publication 489. Potential Hydrogen Storage of Lithium Amidoboranes and Derivatives S. SWINNEN, V. S. NGUYEN and M. T. NGUYEN International Journal of Hydrogen Energy, submitted (September 2009). 490. Thermochemistry and Electronic Structure of Boron Oxide Clusters BnOm (n = 5-10, m = 1-2) and Their Anions. T. B. TAI, M. T. NGUYEN and D. A. DIXON Journal of Physical Chemistry A, submitted (September 2009). 491. Far Infrared Spectra of the Ytrium-Doped Gold Clusters AunY, n = 1-9 L. LIN, P. CLAES, P. GRUENE, G. MEIJER, A. FIELECKE, M. T. NGUYEN and P. LIEVENS ChemPhysChem submitted (October 2009). 492. Thermochemistry and Bonding of Lithium Doped Boron Clusters BnLi (n = 1-8 ) and Their Anions. T. B. TAI and M. T. NGUYEN Physical Chemistry Chemical Physics, submitted (October 2009). 493. Tuning the Position of Unpaired Electrons and Doublet-Quartet Gap of the 1,3,5-Trimethylenebenzene Triradical by Nitrogen and Phosphorus Substitution T. HÖLTZL, T. VESZPRÉMI and M. T. NGUYEN Chemical Physics Letters, submitted (October 2009). 494. Metastable Dimethyl Phthalate Molecular Ions: Does the Loss of a Methoxyl Radical Proceed With Or Without Anchimeric Assistance?. R. FLAMMANG, J. De WINTER, P. GERBAUX, V. S. NGUYEN and M. T. NGUYEN International Journal of Mass Spectrometry, submitted (October 2009). 495. Contrasting Effects of Cu and V on Structures of Exo-Hedral Transition Metal Doped Silicon Clusters: A Combined Far-Infrared Spectrometric and Computational Study V. T. NGAN, P. GRUNE, P. CLAES, E. JANSSENS, G. MEIJER, A. FIELICKE, M. T. NGUYEN and P. LIEVENS Chemistry, a European Journal, submitted (November 2009) 496. A Comparative study of n- and p-type Materials Based on Oligomers of Fluorinated Thiophenes and 1H-Phospholes N. N. PHAM-TRAN and M. T. NGUYEN Comptes Rendus Chimie de l’Academie des Sciences, submitted (November 2009) Invited paper for the Special Issue on "Phosphorus Chemistry Today” 497. Theoretical Analysis of the Red and Blue Shift of N-H Stretching Frequencies in the Dimers (HNZ)2, Z = O, S. N. T. TRUNG and M. T. NGUYEN Canadian Journal of Chemistry, submitted (November 2009). Invited paper for a special issue in honor of Russel Boyd. 498. Electronic Structure, Stability and Thermochemical Properties of Lithium Clusters with Boron and Aluminum as Impurities (LinX, n = 1-12; X = B, Al) in both Cationic and Neutral States T. B. TAI, P. V. NHAT and M. T. NGUYEN Physical Chemistry Chemical Physics, submitted (November 2009). Ph. D. Theses Prepared at the KULeuven 1. Inge DELVAUX (May 1993): Theoretische Beschouwingen bij de Stabiliteit en Reaktiviteit van Imine-Gesubstitueerde Heterodriringen. 2. Marie Rose HAJNAL (March 1994): Een ab initio Studie van Enkele Isocyanaten en hun Reakties. 3. Hans VANSWEEVELT (November 1994): Een ab initio Moleculaire Orbitaal Studie van Heterocyclische Iminocyclopropaananalogen 4. Luc LANDUYT (September 1995): A Contribution to ab initio Molecular Orbital Study of Low-Coordinated Phosphorus Compounds. 5. Annik VAN KEER (February 1996): An ab initio Molecular Orbital Study of Small Low-Coordinated Organic Phosphorus Compunds. 6. Greet RASPOET (May 1998): Simulating Solvent Effects in Organic Reactions. 7. Steven CREVE (December 1998): Density Functional Theory: a Useful Tool for Studying Phosphorus Chemistry. 8. Balazs HAJGATO (January 2001, Promoter: Tamas Veszpremi, University of Technology, Budapest, Hungary; presented in Budapest): Theoretical Study of Silicon-Containing Compounds 9. Loc Thanh NGUYEN (October 2002, (co)promoter: P. Geerlings, Vrije Universiteit Brussel, Belgium; presented at the VUBrussel) A Density Functional Theory Study on Structure and Mechanism of Some Isomerization and Cycloaddition Reactions 10. David DELAERE (December 2002): Computational Quantum Chemical Study of the Structure – Property Relationships in Phosphole-Containing Π-Conjugated Molecules. 11. Oksana TISHCHENKO (September 2004): On the Nature and Origins of the Reaction Barriers in Atom-Transfer Reactions: Insights from First Principles Calculations. 12. Hue Minh Thi NGUYEN (January 2005; Co-promoter: J. Peeters, KULeuven): Theoretical Study of Reaction Mechanisms of the Ethynyl Radical. 13. Nguyen-Nguyen PHAM-TRAN (November 2005): Theoretical Study of Some Compounds Containing Carbon – Phosphorus Bonds. 14. Pham Cam NAM (November 2006): Computational Study of Thermochemical Parameters and Gas Phase Reactivity of Benzene Derivatives. 15. G. GOPAKUMAR (May 2008): Computational Studies of Doped Germanium Nanoclusters. 16. Nguyen Tien TRUNG (October 2009; Co-promoter: Tran Thanh Hue, National University of Education, Hanoi, Vietnam; presented in Hanoi): A Theoretical Study of the Blue-Shifted Hydrogen Bond Complexes. 17. Nguyen Ngoc HA (November 2009; Co-promoter: Tran Thanh Hue, National University of Education, Hanoi, Vietnam, presented in Hanoi): A Theoretical Study of the Oxidative Dehydrogenation of Propane on the (001) Surface of V2O5. 18. Nguyen Vinh SON (November 2009): Computational Study of Materials for Chemical Hydrogen Storage.
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