- Protonation of Gaseous Halogenated Phenols and Anisoles and Its Interpretation Using DFT-Based Local Reactivity Indices
- NITROUS OXIDE: ELECTRON ATTACHMENT AND POSSIBLE SCENARIO OF THE REACTION
- Thiol-Thione Tautomerism in Thioformic Acid: Importance of Specific Solvent Interactions
- TETRAHEDRON Tetrahedron Letters 42 (2001) 669671Pergamon
- Theoretical Study of the H2 + NO and Related Reactions of [H2NO] Isomers Raman Sumathi, Debasis Sengupta, and Minh Tho Nguyen*
- On the tripletsinglet energy gap of acetylene Hung Thanh Le
- Ab Initio Study of Spectral and Thermochemical Properties of 1H-Phospholes David Delaere, Nguyen-Nguyen Pham-Tran, and Minh Tho Nguyen*
- Hydrogen Bonding between Phenol and Acetonitrile Eugene S. Kryachko and Minh Tho Nguyen*
- 5 February 1999 Z .Chemical Physics Letters 300 1999 346350
- Density functional study of the decomposition pathways of nitroethane and 2-nitropropaney
- Isomerization of Acetonitrile N-Methylide [CH3CNCH2]+ and N-Methylketenimine [CH3NCCH2]+ Radical Cations in the Gas Phase: Theoretical Study of the [C3,H5,N]+
- J. Chem. Soc., Perkin Trans. 2, 1997 821 Mechanism of the Beckmann rearrangement in sulfuric acid solution
- Theoretical Study of the Interaction between Thymine and Water. Protonation and Deprotonation Enthalpies and Comparison with Uracil
- On the Asynchronism of Isocyanide Addition to Dipolarophiles: Application of
- A Theoretical Study of the CH2N System: Reactions in both Lowest Lying Doublet and Quartet States
- Gas-Phase Chemistry of Protonated Ethylamine: A Mass Spectrometric and Molecular Orbital Study
- Reaction of Isocyanic Acid and Hydrogen Atom (H + HNCO): Theoretical Characterization
- Kinetic Analyses Combining Quantum Chemical and Quantum Statistical Methods: Some Case Studies
- In Search of Singlet Phosphinidenes Minh Tho Nguyen,* Annik Van Keer, and Luc G. Vanquickenborne
- Mo l e c u l a r Ph y s i c s , 1996, Vo l . 89, No . 5, 1567 1576 Ab initio calculation and kinetic analysis of the reaction of silylene with
- Efficient Calculation of Isotropic Hyperfine Constants of Phosphorus Radicals Using Density Functional Theory
- How Many Water Molecules Are Actively Involved in the Neutral Hydration of Carbon Minh Tho Nguyen,* Greet Raspoet, and Luc G. Vanquickenborne
- Regioselectivity of Oxetane Formation in the Photocycloaddition of Lowest 3(n,*)
- J. Chem. Soc., Perkin Trans. 2, 1997 1415 New look at free radical addition to olefins using local reactivity
- Mechanism of NH2 CO2 formation in OH HNCO reaction: Rate constant evaluation via ab initio calculations and statistical theory
- 18 July 1997 Z .Chemical Physics Letters 273 1997 199204
- Unimolecular Chemistry of the Gaseous Cyclopropylamine Radical Guy Bouchoux,*, Christian Alcaraz, Odile Dutuit, and Minh Tho Nguyen
- Formation and Characterization of Acetonitrile N-Methylide [CH3CNCH2]+ and N-Methylketenimine [CH3NCCH2]+ Radical Cations in the Gas Phase
- 13 February 1998 Z .Chemical Physics Letters 283 1998 357362
- 30 January 1998 Z .Chemical Physics Letters 283 1998 9196
- Theoretical Study on Unimolecular Reactions of Acetyl Cyanide and Acetyl Isocyanide R. Sumathi*, and Minh Tho Nguyen*
- Protonation and deprotonation energies of uracil Implications for the uracilwater complex
- Inversion Processes in Phosphines and Their Radical Cations: When Is a Pseudo-Jahn-Teller Effect Operative?
- 21 August 1998 Z .Chemical Physics Letters 293 1998 9096
- Regional Matching of Atomic Softnesses in Chemical Reactions: A Two-Reactant Charge Sensitivity Study
- Theoretical study of the potential-energy surface related to reaction: vs. eliminationH
- Another Look at the Mechanism of the Concerted 1,3-Dipolar Cycloaddition of Fulminic Acid to Acetylene
- Potential energy surface for unimolecular dissociations and rearrangements of the ground state of systems[C
- Theoretical Study of Dithioformic Acid, Dithiohydroxy Carbene and Their Radical Cations: Unimolecular and Assisted Rearrangements
- MOLECULAR PHYSICS, 1999, VOL. 96, NO. 12, 1817 1822 RESEARCH NOTE
- Mechanism of [2 + 1] Cycloadditions of Hydrogen Isocyanide to Alkynes: Molecular Orbital and Density Functional Theory Study
- A Density Functional Study of the Dimerization of Phosphaalkynes in the Presence of Transition Metal Fragments
- J. Chem. Soc., Perkin Trans. 2, 1999, 813820 813 Necessity to consider a three-water chain in modelling the
- J. Chem. Soc., Perkin Trans. 2, 1999, 21172121 2117 This journal is The Royal Society of Chemistry 1999
- Contrasting mechanism of the hydration of carbon suboxide and ketene. A theoretical study
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- p-Phenylbisphosphinidene and Its Carbene and Nitrene Analogues: An ab Initio Study Michaela Flock, Kristine Pierloot, Minh Tho Nguyen,* and Luc G. Vanquickenborne
- Theoretical Study of the Structure-Property Relationship in Phosphole Monomers
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- Calculated heats of formation of simple phosphinidenes (phosphanylidenes, RP)
- 9 June 2000 Z .Chemical Physics Letters 323 2000 7178
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- DOI: 10.1039/b005090n J. Chem. Soc., Perkin Trans. 2, 2000, 24752482 2475 This journal is The Royal Society of Chemistry 2000
- Low Energy Barrier Proton Transfer in Protonated Benzene-Water Complex Eugene S. Kryachko and Minh Tho Nguyen*
- How the Fourteen Most Stable CH4P2 Isomers InterconvertsAn ab Initio/NMR Study Alk Dransfeld, Luc Landuyt, Michaela Flock, Minh Tho Nguyen,*, and
- Theoretical Study of Tautomeric Forms of Uracil. 1. Relative Order of Stabilities and Their Relation to Proton Affinities and Deprotonation Enthalpies
- Theoretical Study of Uracil Tautomers. 2. Interaction with Water Eugene S. Kryachko, Minh Tho Nguyen, and There`se Zeegers-Huyskens*
- Thiouracils: Acidity, Basicity, and Interaction with Water Eugene Kryachko, Minh Tho Nguyen, and There`se Zeegers-Huyskens*
- Density functional calculations on protonated and deprotonated thiouracils and their complexes with water
- Hydrogen bonding in benzonitrilewater complexes Eugene S. Kryachkoa)
- Ionized Benzonitrile and Its Distonic Isomers in the Gas Phase Robert Flammang,* Monique Barbieux-Flammang, Emmanuel Gualano, and Pascal Gerbaux
- Nitrous Oxide as a 1,3-Dipole: A Theoretical Study of Its Cycloaddition Mechanism
- From localized to delocalized annulenes: how ring strain enhances delocalization in higher annulenes
- Comment on the Electronic Reorganization in 1,3-Dipolar Cycloaddition of Fulminic Acid to
- Influence of building block aromaticity in the determination of electronic properties of five-membered heterocyclic oligomers
- Journal of Organometallic Chemistry 643644 (2002) 194201 www.elsevier.com/locate/jorganchem
- Journal of Organometallic Chemistry 643644 (2002) 265271 www.elsevier.com/locate/jorganchem
- Collisionally induced loss of NO2 radical from protonated nitroimidazoles and nitropyrazoles
- International Journal of Mass Spectrometry 217 (2002) 6573 Distonic isomers of ionized benzaldehyde
- International Journal of Mass Spectrometry 217 (2002) 4554 Ionized aniline and its distonic radical cation isomers
- Mechanism of the Oxidation Reaction of Cu with N2O via Nonadiabatic Electron
- 4,4-p-Biphenyl bis-phosphinidene: generation of a bis-W(CO)5 complex and ab initio calculation of its electronic structure
- Structure-Property Relationships in Phosphole-Containing -Conjugated Systems: A Quantum Chemical Study
- Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching Ratios of the C(3P) + CH4 Reaction
- International Journal of Mass Spectrometry 228 (2003) 151165 Protonation and methylation of thiophenol, thioanisole
- An experimental and theoretical study of the reaction of ethynyl radicals with nitrogen dioxide ,,HCCCNO2...
- Polynitrogen compounds 1. Structure and stability of N4 and N5 systems
- A New Look at the Classical Beckmann Rearrangement: A Strong Case of Active Solvent Effect
- J. Chem. Soc., Perkin Trans. 2, 1999, 821826 821 [C2H4OS] Radical cations derived from alkyl thioformates
- Theoretical Investigations of the Gas-Phase Dimers (CH4, HX), X ) F, Cl, Br Asit K. Chandra* and Minh Tho Nguyen*
- A Quantum chemical study on the potential energy surface S N2O reaction
- 898 J. Chem. Soc., Perkin Trans. 2, 2001, 898905 DOI: 10.1039/b100709m This journal is The Royal Society of Chemistry 2001
- Unnatural Covalent DNA Base Pairing: Quantum Chemical Study Eugene S. Kryachko* and Minh Tho Nguyen
- 28 January 2000 Z .Chemical Physics Letters 317 2000 135141
- Thiouracils: Structures, Tautomerism, Interaction with Water, and
- Density functional calculations on simple carbonyl bases: protonation and hydrogen bond formation with water
- Molecular and electronic structure of zwitterionic diamino-meta-quinonoid molecules
- Theoretical Study of [2 + 1] Cycloaddition of CO and CS to Acetylenes Forming Cyclopropenones and Cyclopropenethiones
- Decomposition mechanism of the polynitrogen N5 and N6 clusters and their ions
- Tripletsinglet energy gaps in iodo-carbenes (ICX): Remarkable discrepancy between theory and experiment
- On the Loss of SH. from the Molecular Ions of
- Synthesis, Reactivity, and Theoretical Studies of the 2(4e)-Bonded Phosphaalkyne Complex
- Nitromethane-Methyl Nitrite Rearrangement: A Persistent Discrepancy between Theory and Experiment
- Amination of Ketenes: Evidence for a Mechanism Involving Enols of Amides as Intermediates
- 604 WILEY-VCH-Verlag GmbH, D-69451 Weinheim, 2001 1439-4235/01/02/10 $ 17.50+.50/0 CHEMPHYSCHEM 2001, No. 10 [20] P. J. MacDougall, M. B. Hall, Trans. Am. Cryst. Assoc. 1990, 26, 105.
- Novel -Distonic Radical Cations [CnH2n+2S]+ (n ) 2, 3) Formed upon Decarbonylation of Ionized S-Alkyl Thioformates: A Mass Spectrometric and ab Initio Study
- To the Editor-in Chief The gas phase sulfur-containing
- Ionized Phenol and Its Isomers in the Gas Phase Hung Thanh Le,, Robert Flammang, Pascal Gerbaux, Guy Bouchoux,| and
- Density Functional Approach to Regiochemistry, Activation Energy, and Hardness Profile in 1,3-Dipolar Cycloadditions
- Electronic Structure Calculations on the Reaction of Vinyl Radical with Nitric Oxide Raman Sumathi
- Phosphinidene Transition Metal Complexes: A Combined Ab Initio MO-DFT Study of Cr(CO)5PR
- Experimental and theoretical study of the reaction of the ethynyl radical with acetylene (HCBC HCBCH)
- Another Look at the Decomposition of Methyl Azide and Methanimine: How Is HCN Minh Tho Nguyen* and Debasis Sengupta
- COMMUNICATIONS Angew. Chem. Int. Ed. 2001, 40, No. 17 WILEY-VCH Verlag GmbH, D-69451 Weinheim, 2001 1433-7851/01/4017-3221 $ 17.50+.50/0 3221
- 766 J. Chem. Soc., Perkin Trans. 2, 2001, 766773 DOI: 10.1039/b009918j This journal is The Royal Society of Chemistry 2001
- A theoretical study on the molecular and electronic structure of heteroaromatic bowl-shaped molecules
- 27 March 1998 Z .Chemical Physics Letters 285 1998 429437
- 1,3-Sigmatropic Shifts in Carbonylketenes, Carbonyl Isocyanates and Analogous Compounds
- J. Mol. Model. 2000, 6, 289 298 Springer-Verlag 2000FULL PAPER
- Dehalogenation of protonated C-halogeno-1,2,4-triazoles: synthesis of new heterocyclic carbenic and ylid radical cations
- Theoretical study of cyanophosphapropyne (NCCP), isocyanophosphapropyne (CNCP) and their isomers
- Theoretical study of the electronic structure of XCCP molecules (X = H, F, Cl, Br, I): carbene vs. phosphinidene
- Low energy barriers of H-atom abstraction from phenols Oksana Tishchenko, Eugene S. Kryachko*,1
- The thionitroxyl free radical (H2NS) and its ionic counterparts (H2NS+ and H2NS): A theoretical and experimental study
- Potential energy surfaces related to thioxy-hydroxy-carbene (HSwCwOH) and its radical cation
- Kinetic stability of novel nitrile ylides Anthony F Hegarty,*a
- Spectrochimica Acta Part A 58 (2002) 19511969 Theoretical vibrational analysis of monohalogenated phenols
- Theoretical Studies on the CH3CO + Cl Reaction: Hydrogen Abstraction versus CO Displacement
- The reaction of radicals with Absolute rate coefficientC measurements for T = 295800 K, and quantum chemical study of
- 6 February 1998 Z .Chemical Physics Letters 283 1998 152160
- The reaction of C2H with H2 : Absolute rate coefficient measurements and ab initio study
- Isomerization and Dissociation of Ionized Dimethyl Sulfoxide: A Theoretical Insight Guy Bouchoux,*,,| Hung Thanh Le,, and Minh Tho Nguyen,|
- A theoretical re-evaluation of the heat of formation of phenylcarbene
- Theoretical and Experimental (40010 000 cm 1 of the Vibrational Spectrum of Pentachlorophenol
- Int. J. Mol. Sci. 2002, 3, 310-323 International Journal of
- A density functional study of the ground state electronic structure of phosphorusporphyrins
- MOLECULAR PHYSICS, 2002, VOL. 100, NO. 11, 16591675 Key properties of monohalogen substituted phenols: interpretation
- Mechanism of the Ring-Chain Rearrangement in Phosphiranes: Hydrogen versus Halogen Migration
- On the heats of formation of formyl cyanide and thioformyl cyanide Thanh Lam Nguyen
- Condensation Reactions between 1,3-Butadiene Radical Cation and Acetylene in the Gas Guy Bouchoux,*, Minh Tho Nguyen, and Jean-Yves Salpin,
- Mechanism and Kinetics of the Reaction of Acetylene and Nitric Oxide Hue Minh Thi Nguyen,, Raman Sumathi, and Minh Tho Nguyen*,
- The hydration mechanism of ketene: 15 years later
- Another look at the electron attachment to nitrous oxide Eugene S. Kryachko, Chris Vinckier, and Minh Tho Nguyena)
- Difficulties of Density Functional Theory in Investigating Addition Reactions of the Hydrogen Atom
- Theoretical characterization of the hydrogen-bond interaction of diacetamide with water and methanol
- 31 December 1999 Z .Chemical Physics Letters 315 1999 327334
- J. Chem. Soc., Perkin Trans. 2, 1999, 12491255 1249 1,3-Dipolar cycloadditions of thionitroso compounds (RN S)
- PCCP and its isomers: a theoretical studyy Bala zs Hajgato ,ab
- 216 J. CHEM. RESEARCH (S), 1997 J. Chem. Research (S),
- The Alcoholysis Reaction of Isocyanates Giving Urethanes: Evidence for a Multimolecular Mechanism
- Properties of phosphorus compounds by density functional theory: CH3P species as a test case
- 24 April 1998 Z .Chemical Physics Letters 287 1998 109118
- Experimental and theoretical study of the gas phase reaction of ethynyl radical with methane HCBC CH4
- Is acetylene radical anion with a transbent form observed in matrix experiment? An ab initio study
- The ring closure of ethylene phosphites is a new P(III)-insertion reaction. A computational study
- MOLECULAR PHYSICS, 1997, VOL. 91, NO. 3, 537 550 Calculation of the hyper ne constants of phosphorus-containing
- MOLECULAR PHYSICS, 2002, VOL. 100, NO. 11, 16931702 Experimental and theoretical study of dicyanocarbene C(CN)2
- Collisional activation of protonated C-halogenopyrazoles Robert Flammang a,*, Monique Barbieux-Flammang a
- Kinetic Study in a Microwave-Induced Plasma Afterglow of the Cu(2S) Atom Reaction with CH3Cl in the Temperature Range 389-853 K
- Azido-Nitrene Is Probably the N4 Molecule Observed in Mass Spectrometric Experiments Minh Tho Nguyen,*, Thanh Lam Nguyen,, Alexander M. Mebel,*, and Robert Flammang*,
- Thiouracils: Structures, Tautomerism, Interaction with Water, and
- Theoretical study of the molecular mechanism of S1=2 N2OX1
- Approach to Regiochemistry Using Local Softness in 1,3-Dipolar Cycloadditions
