Wai-Kee Li

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Thermochemistry of phosphorus fluorides: a Gaussian-3 and Gaussian-3X study

J. Lau, Wai-Kee Li, 2002 .

AB INITIO COMPUTATIONAL INVESTIGATIONS ON THE GAS-PHASE HOMODIMERIZATION AND KETO-ENOL TAUTOMERISM OF THE MONOCHALCOGENOCARBOXYLIC ACIDS CH3C(=O)XH (X = S, Se, Te)

Ying Xue, N. Wong, Yi Ren, 2011 .

Theoretical investigation on carbon-centered tri-s-tetrazine and its 10 derivatives.

Hongwei Zhou, N. Wong, A. Tian, 2007, Journal of molecular graphics & modelling.

A G3(MP2) study on the concerted cycloaddition reactions between ethylene and azines as well as other related heterocyclic systems

Wai-Kee Li, Ho-On Ho, 2005 .

A Gaussian-2 ab initio study of isomeric CH3S2, CH3S2+ and CH3S2−

C. Ng, Yu‐San Cheung, Wai-Kee Li, 1995 .

Ground States of Molecules. XXXI. MINDO/3 Study of CH2, NH2+, and O2

P. Weiner, R. Haddon, M. Dewar, 1975 .

Intramolecular CH⋯N interaction in the more stable conformers of N,N,N′,N′-tetramethylethylenediamine

N. Wong, Xin Wang, A. Tian, 1999 .

Theoretical Study of OH and H2O Addition to SO2

M. Mckee, Wai-Kee Li, 1997 .

A vacuum ultraviolet photoionization mass spectrometric study of acetone.

Lixia Wei, F. Qi, Bin Yang, 2005, The journal of physical chemistry. A.

Investigation of possible structures of silicon nanotubes via density-functional tight-binding molecular dynamics simulations and ab initio calculations.

R. Q. Zhang, B. Teo, Wai-Kee Li, 2005, The journal of physical chemistry. B.

Computational study on the molecular inclusion of andrographolide by cyclodextrin

Zhiqiang Zhang, Hongwei Zhou, Wai-Ping Lai, 2009, J. Comput. Aided Mol. Des..

Concerted or stepwise mechanism? New insight into the water-mediated neutral hydrolysis of carbonyl sulfide.

Yi Ren, K. Lau, Xiao-hong Li, 2014, The journal of physical chemistry. A.

Generalized anomeric effect on N-alkyl-amino cation affinities: a G2(+)M investigation.

N. Wong, Yi Ren, Wai-Kee Li, 2012, The journal of physical chemistry. A.

Cooperative effect of water molecules in the self-catalyzed neutral hydrolysis of isocyanic acid: a comprehensive theoretical study

N. Wong, Yi Ren, Wai-Kee Li, 2011, Journal of molecular modeling.

Comprehensive theoretical studies on the gas phase SN2 reactions of anionic nucleophiles toward chloroamine and N-chlorodimethylamine with inversion and retention mechanisms.

N. Wong, Yi Ren, Wai-Kee Li, 2011, The journal of physical chemistry. A.

Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene

N. Wong, Yi Ren, Wai-Kee Li, 2010 .

Exploring the Reactivity Trends in the E 2 and SN 2 Reactions of X-+ CH 3 CH 2 Cl ( X )

N. Wong, Yi Ren, Wai-Kee Li, 2009 .

The adiabatic electron affinities (EAs) for the heteroatomic molecule SO4: An MP2/CBS study

N. Wong, Wenxu Zheng, K. Lau, 2009 .

The α‐effect exhibited in gas‐phase SN2@N and SN2@C reactions

Yi Ren, Ning-Bew Wong, Wai-Kee Li, 2013, J. Comput. Chem..

Enhanced reactivity of RC[triple bond]CZ- (R = H and Cl; Z = O, S, and Se) and the influence of leaving group on the alpha-effect in the E2 reactions.

N. Wong, Yi Ren, Wai-Kee Li, 2010, The Journal of organic chemistry.

On the structure and stability of the AlH4 radical and its potential energy surface for rearrangement and dissociation: an ab initio MO study

M. Paddon-Row, Wai-Kee Li, Stephen S. Wong, 1991 .

Thermochemistry of hydrochlorofluoromethanes revisited: a theoretical study with the Gaussian-3 (G3) procedure

S. Chien, N. Ma, K. Lau, 1999 .

Application of Gaussian-2 theory for the energetics of XO/XO+ /XO- and XOH/XOH+ (X = F, Cl, Br, I)

N. Ma, C. Ng, Yu‐San Cheung, 1997 .

Experimental and theoretical study of the dissociation energies D0(H2NH) and D0(H2N+H) and other related quantities

F. Qi, Liu-si Sheng, Yunwu Zhang, 1995 .

An ab initio molecular orbital study of the CH3O2 and CH3O2+ potential energy surfaces

Yu‐San Cheung, Wai-Kee Li, 1995 .

Comparison of molecular energy predictions for the neutral and ionic (C, Hn, O; n=0–4) system by ab initio Gaussian-2 and density functional methods

D. Chong, N. Ma, C. Ng, 1994 .

Adiabatic ionization energy and electron affinity of CH2Br

N. Ma, C. Ng, C. Liao, 1993 .

A Gaussian‐2 ab initio study of CH2SH, CH2S−, CH3S−, CH2SH−, CH3SH−, CH3+, and CH3SH+

S. Chiu, C. Ng, W. Tzeng, 1992 .

A G2 ab initio study of C2H5S+ ions: I. Structures, energetics, and unimolecular isomerizations of non-carbenoid isomers

S. Chiu, N. Ma, C. Ng, 1998 .

Nonresonant two-photon pulsed field ionization photoelectron spectroscopic study of CH3SH and CH3CH2SH

S. Chiu, C. Ng, Yu‐San Cheung, 1996 .

Experimental and theoretical studies of isomeric CH3S2 and CH3S+2

C. Ng, C. Liao, T. Baer, 1994 .

A Gaussian‐2 ab initio study of van der Waals dimers R1R2 and their cations R1R+2 (R1, R2=He, Ne, Ar, and Kr)

N. Ma, C. Ng, Wai-Kee Li, 1993 .

Experimental and theoretical studies of isomeric C2H5S and C2H5S

S. Chiu, N. Ma, C. Ng, 1993 .

A G3(MP2) study on the electrocyclic reactions of [12]annulene☆

Wai-Kee Li, Ho-On Ho, 2004 .

A G2 ab initio study of C2H5S isomers: Structures, energetics, and unimolecular reaction pathways

S. Chiu, N. Ma, C. Ng, 1997 .

Vacuum ultraviolet laser pulsed field ionization photoelectron study of trans-2-butene

H. Woo, C. Ng, K. Lau, 2003 .

Structures, Energetics, and Reactions of [C2H3S] Radicals and [C2H3S]+ Ions: A Gaussian-2 ab Initio Study

S. Chiu, K. Lau, Wai-Kee Li, 2000 .

Mindo/3 study of the addition of hydrogen to vinylidene

S. Chiu, Wai-Kee Li, 1980 .

Mindo/3 study of substituted methylenes CCl2, HCCl, and MeCCl

S. M. Rothstein, Wai-Kee Li, 1978 .

Indo study of some cyclic carbenes

Wai-Kee Li, Chow-Kong Lee, 1977 .

GROUND STATES OF MOLECULES PART 31, MINDO/3 STUDY OF CH2, NH2(+), AND O2

P. Weiner, R. Haddon, M. Dewar, 1975 .

Theoretical investigation of four conformations of HNIW by B3LYP method

Jing Wang, N. Wong, A. Tian, 2002 .

An ab initio molecular orbital study of the insertions of difluorocarbene or fluorocarbene into ethene

N. Ma, Wai-Kee Li, Chi-Kin Wong, 1993 .

Atomic electronic states: the L-S and j-j coupling schemes and their correlation

S. M. Blinder, Wai-Kee Li, 2014, 1409.2032.

A bibliography of d-shell computational tools and calculations

Wai-Kee Li, 1971 .

Reduced matrix elements of V(12), V(13) and V(14) for dn configurations

Wai-Kee Li, 1970 .

A Gaussian-2 ab initio study of [C2H5S]+ ions: III. H2 and CH4 eliminations from CH3CHSH+ and CH3SCH2+

S. Chiu, N. Ma, C. Ng, 1999 .

AB INITIO CALCULATIONS OF THE HEATS OF FORMATION FOR (CH)6 ISOMERS

Yu‐San Cheung, Wai-Kee Li, Chi-Kin Wong, 1998 .

A laser photofragmentation time-of-flight mass spectrometric study of acetophenone at 193 and 248 nm

C. Ng, C. Liao, Yu‐San Cheung, 1997 .

Ab initio study of the cycloaddition reaction between hexatriene and ethylene

Wai-Kee Li, Ho-On Ho, 2004 .

A Gaussian-2 study on the structures, energetics, and reactions of C2H3S− anions

S. Chiu, Wai-Kee Li, Chi-Lun Li, 2004 .

A Gaussian-3 study of the C3H6S isomers and the dissociation channels of diradical CH2CH2SCH2 and its radical cation CH2CH2SCH2+

S. Chiu, Wai-Kee Li, Ho-Lam Lee, 2003 .

Structures and energetics of C3H6S+ isomers: a Gaussian-3 ab initio study

S. Chiu, Wai-Kee Li, Ho-Lam Lee, 2003 .

Heats of formation for the boron hydrides: a Gaussian-3 study

C. Lam, Wai-Kee Li, Ho-On Ho, 2002 .

Heats of formation for the azine series: A Gaussian-3 study

C. Lam, Wai-Kee Li, Ho-On Ho, 2002 .

A Gaussian-3 investigation of N7 isomers

N. Wong, Xin Wang, A. Tian, 2001 .

An isomeric study of N5+, N5, and N5−: a Gaussian-3 investigation

S. Chien, N. Wong, Xin Wang, 2000 .

The electronic and geometric structures of some xenon oxyfluorides

C. Ng, Wai-Kee Li, Show-Chee Hsu, 1973 .

Alkyne Oxidations by cis-Dioxoruthenium(VI) Complexes. A Formal [3 + 2] Cycloaddition Reaction of Alkynes with cis-[(Cn*)(CF3CO2)RuVIO2]ClO4 (Cn* = 1,4,7-Trimethyl-1,4,7-triazacyclononane)

C. Che, S. Peng, Wing-Yiu Yu, 2000 .

Doping effects on structural and electronic properties of ladderanes and ladder polysilanes: a density functional theory investigation.

K. Lau, Wai-Kee Li, Xin Wang, 2011, The journal of physical chemistry. A.

A computational study of the charge-delocalized and charge-localized forms of the croconate and rhodizonate dianions☆

Wai-Kee Li, Chi-Lun Li, M. Cheng, 2004 .

Stabilization of D5h and C2v valence tautomers of the croconate dianion.

Jie‐Peng Zhang, Xiao‐Ming Chen, T. Mak, 2004, Chemical communications.

Advanced Structural Inorganic Chemistry

T. Mak, Wai-Kee Li, Gongdu Zhou, 2008 .

Theoretical study of the Diels-Alder reactions between singlet (1Delta g) oxygen and acenes.

S. Chien, K. Lau, Wai-Kee Li, 2005, The journal of physical chemistry. A.

The abnormally long C-C bond in the oxalate ion

Wai-Kee Li, Gongdu Zhou, 1989 .

A Gaussian-2 ab initio study of [C2H5S]+ ions: II. fragmentation pathways of CH3SCH2+ and CH2CHSH2+ revisited

S. Chiu, N. Ma, C. Ng, 1999 .

MINDO/3 study of the hydrogen insertions of cyclopropenylidene and cyclopropylidene

Wai-Kee Li, H. Tsang, 1983 .

Experimental and theoretical study of the photoionization and dissociative photoionizations of carbon tetrachloride

Xing-xiao Ma, Liu-si Sheng, Yunwu Zhang, 1996 .

Linear, bent, and triangular M-O2 bonding in some dioxygen complexes of cobalt

B. Teo, Wai-Kee Li, 1976 .

MNDO study of some cage molecules related to hexamethylenetetramine

T. Mak, Wai-Kee Li, W. Ip, 1983 .

Leo Radom, Dennis J. Underwood, Ross H. Nobes, 1986 .

Magnetic interactions in transition metal ions

Wai-Kee Li, 1970 .

Magnetic Interactions for the Electronic Configuration d5

T. M. Dunn, Wai-Kee Li, 1967 .

Silicon nanotubes: Why not?

Ruiqin Q. Zhang, Shui-Tong Lee, B. Teo, 2002 .

Experimental and Theoretical Studies of the VUV Photoionization of Chloropropylene Oxide

Guohua Wu, F. Qi, Fu-yi Liu, 2001 .

A Vacuum Ultraviolet Photoionization Mass Spectrometric Study of Ethylene Oxide in the Photon Energy Region of 10-40 eV

F. Qi, Fu-yi Liu, K. Lau, 1999 .

193 nm laser photofragmentation time‐of‐flight mass spectrometric study of HSCH2CH2SH

S. Chiu, C. Ng, Yu‐San Cheung, 1996 .

Adiabatic ionization energy of CH3SSCH3

S. Chiu, C. Ng, C. Liao, 1993 .

Rearrangement of the fulminate anion (CNO−) to the cyanate anion (OCN−): possible intermediacy of the oxazirinyl anion

L. Radom, Wai-Kee Li, J. Baker, 1986 .

Structures and rearrangement processes for the prototype alkyl, alkenyl and alkynyl anions: A theoretical study of the ethyl, ethenyl and ethynyl anions

L. Radom, R. Nobes, Wai-Kee Li, 1987 .

Experimental and theoretical study of the photoionization and dissociative photoionizations of dichlorodifluoromethane

F. Qi, Liu-si Sheng, Yunwu Zhang, 1997 .

Combining Theory with Experiment: Assessment of the Thermochemistry of SFn, SFn+, and SFn-, n = 1-6

S. Chiu, C. Ng, Yu‐San Cheung, 1995 .

Energetics and Structures of the Carbonyl Chloride Radical, Oxalyl Chloride, and Their Cations

S. Chien, C. Ng, K. Lau, 1999 .

INDO study of some substituted methylenes

Wai-Kee Li, Chow-Kwong Lee, 1977 .

An ab initio molecular orbital study of the C3H+3 potential energy surface

Wai-Kee Li, N. Riggs, 1992 .

Study of the dissociation of CH3SCH3+ by collisional activation: Evidence of nonstatistical behavior

C. Ng, K. Lau, P. Fenn, 2002 .

MINDO [modified intermediate neglect of differential overlap]/3 study of the bisdehydrobenzenes

M. Dewar, Wai-Kee Li, 1974 .

Silver(I) affinities of amides: a combined ab initio and experimental study

N. Ma, K. Ng, Wai-Kee Li, 2004 .

A 193 nm laser photofragmentation time-of-flight mass spectrometric study of chloroiodomethane.

C. Ng, F. Qi, Wai-Kee Li, 2005, The Journal of chemical physics.

Application of three-center-four-electron bonding for structural and stability predictions of main group hypervalent molecules: the fulfillment of octet shell rule

S. Chiu, C. Ng, Yu‐San Cheung, 2003 .

Theoretical prediction of the ionization energies of the C4H7 radicals: 1-methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals.

N. Wong, Wenxu Zheng, K. Lau, 2007, The Journal of chemical physics.

Identification of isomeric C5H3 and C5H5 free radicals in flame with tunable synchrotron photoionization

Lixia Wei, F. Qi, Bin Yang, 2006 .

EXPERIMENTAL AND THEORETICAL STUDIES OF THE PHOTOIONIZATION AND DISSOCIATIVE PHOTOIONIZATIONS OF VINYL CHLORIDE

F. Qi, Liu-si Sheng, Yunwu Zhang, 1995 .

A study of the dissociation of CH3CH2SH+ by collisional activation: Evidence of nonstatistical behavior

N. Ma, C. Ng, P. Fenn, 1998 .

MINDO/3 STUDY OF THE BISDEHYDROBENZENES

M. Dewar, Wai-Kee Li, 1974 .

Structures and Rearrangement Processes for the Prototype Alkyl, Alkenyl, and Alkynyl Anions: A Theoretical Study of the Ethyl, Ethenyl and Ethynyl Anions

L. Radom, R. Nobes, Wai-Kee Li, 1987 .

Absorption spectra of tri-s-triazines: time dependent density functional theory calculations

N. Wong, Wenxu Zheng, A. Tian, 2006 .

A computational study of the Diels–Alder reactions involving acenes: reactivity and aromaticity

Wai-Kee Li, M. Cheng, 2003 .

A Method for Calculating the Heats of Formation of Medium-Sized and Large-Sized Molecules

Hongwei Zhou, Wai-Kee Li, Fan Yang, 2015 .

Solution of the Schrödinger equation for a particle in an equilateral triangle

S. M. Blinder, Wai-Kee Li, 1985 .

Particle in an equilateral triangle: Exact solution of a nonseparable problem

S. M. Blinder, Wai-Kee Li, 1987 .

A particle in an isoceles right triangle

Wai-Kee Li, 1984 .

Synthesis, acid hydrolysis, and Visible spectra of some bromopentakis(alkylamine)cobalt(III) complexes

Wai-Kee Li, L. Book, O. Lau, 1976 .

DFT INSIGHT INTO THE UV-VIS SPECTRA AND RADICAL SCAVENGING ACTIVITY OF AURANTIO-OBTUSIN

N. Wong, Yi Ren, L. Wan, 2013 .

Identification of molecular point groups

Wai-Kee Li, 1993 .

A Gaussian-2 ab initio study of isomeric CH3O2 and CH3O2+

Yu‐San Cheung, Wai-Kee Li, 1994 .

Theoretical investigation on the cylinder-shaped N66 cage

M. Beuve, Hongwei Zhou, N. Wong, 2013 .

Cooperative effect of solvent in the neutral hydration of ketenimine: an ab initio study using the hybrid cluster/continuum model.

N. Wong, Yi Ren, Wai-Kee Li, 2010, Journal of Physical Chemistry A.

Energetic and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3 (MP2) investigation

Wai-Kee Li, Ho-On Ho, 2005 .

3,4-Didehydrothiophene: Generation, Trapping Reactions, and Ab Initio Study1

H. Wong, Wai-Kee Li, X. Ye, 1996 .

Theoretical Study on the Low-Energy and High-Energy Conformers of the Three Isomers of 1,4-Difluorobutadiene

N. Wong, A. Tian, Wai-Kee Li, 2001 .

Theoretical calculations of structures and properties of one-dimensional silicon-based nanomaterials: Particularities and peculiarities of silicon and silicon-containing nanowires and nanotubes

Shuping Huang, B. Teo, Wai-Kee Li, 2009 .

A theoretical study of the C–H⋯N hydrogen bond in the methane–ammonia complex

N. Wong, Xin Wang, A. Tian, 2000 .

A Gaussian-2 and Gaussian-3 Study of Alkoxide Anion Decompositions. 1. H2and CH4Eliminations of the Methoxide, Ethoxide, Isopropoxide, andtert-Butoxide Anions

S. Chiu, J. Lau, Wai-Kee Li, 2001 .

Introducing Relativity into Quantum Chemistry

S. M. Blinder, Wai-Kee Li, 2011 .

Variational solution for particle in a regular tetrahedron

S. M. Blinder, Wai-Kee Li, 2010 .

Vibrational Spectroscopy

T. Mak, Yu‐San Cheung, D. Ng, 2018, Problems in Structural Inorganic Chemistry.

Application of rank correlation to lanthanide induced shift data

Sik-Yum Lee, Wai-Kee Li, 1980 .

Visible spectra of some chloropentakis(alkylamine)‐cobalt(III) complexes

Wai-Kee Li, L. Book, O. Lau, 1976 .

VISIBLE SPECTRA OF SOME CHLOROPENTAKIS(ALKYLAMINE)COBALT(III) COMPLEXES

Wai-Kee Li, L. Book, O. Lau, 1977 .

Mindo/3 study of 1,2-didehydrocyclooctatetraene and related planar conjugated eight-membered carbocycles

T. Mak, Wai-Kee Li, N. Huang, 1981 .

Intramolecular Proton Transfer in the Tautomers of C8 Oxidative Adenine: A DFT Study

N. Wong, Wai-Kee Li, J. Gu, 2000 .

Is HPC a minimum on the HCP potential surface? A failure of the Møller-Plesset perturbation theory

M. Paddon-Row, N. Ma, Wai-Kee Li, 1993 .

MINDO/3 study of some cyclooctatetraenes containing annelated cyclobutene and cyclobutadiene rings

T. Mak, Wai-Kee Li, 1982 .