Wei Wu

发表

The physical origin of large covalent-ionic resonance energies in some two-electron bonds.

P. Hiberty, Romain Ramozzi, Lingchun Song, 2007, Faraday discussions.

Classical valence bond approach by modern methods.

Sason Shaik, Peifeng Su, P. Hiberty, 2011, Chemical reviews.

Energy decomposition scheme based on the generalized Kohn-Sham scheme.

Wei Wu, Peifeng Su, Zhen Jiang, 2014, The journal of physical chemistry. A.

Quadruple bonding in C2 and analogous eight-valence electron species.

P. Hiberty, Wei Wu, S. Shaik, 2012, Nature chemistry.

Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings.

Lingchun Song, Wei Wu, Y. Mo, 2012, Journal of chemical theory and computation.

Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods.

Clemence Corminboeuf, Yirong Mo, Stephan N Steinmann, 2011, The journal of physical chemistry. A.

The Valence Bond Perspective of the Chemical Bond

P. Hiberty, Wei Wu, S. Shaik, 2014 .

The Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond

Sason Shaik, Jinshuai Song, Philippe C. Hiberty, 2009 .

An excursion from normal to inverted C-C bonds shows a clear demarcation between covalent and charge-shift C-C bonds.

Sason Shaik, David Danovich, Amnon Stanger, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

An energy decomposition analysis study for intramolecular non-covalent interaction

Wei Wu, Peifeng Su, Zuochang Chen, 2015 .

Which oxidant is really responsible for sulfur oxidation by cytochrome P450?

Wei Wu, S. Shaik, Chunsen Li, 2007, Angewandte Chemie.

Novel implementation of seniority number truncated valence bond methods with applications to H22 chain.

Wei Wu, Zhenhua Chen, Chen Zhou, 2019, The Journal of chemical physics.

Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational study.

Wei Wu, Prashant Manohar, Fuming Ying, 2020, Physical chemistry chemical physics : PCCP.

The Menshutkin reaction in the gas phase and in aqueous solution: a valence bond study.

P. Hiberty, Wei Wu, S. Shaik, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another

D. L. Cooper, P. Hiberty, Wei Wu, 2021, Journal of Chemical Education.

A VALENCE BOND APPROACH BASED ON LEWIS STRUCTURES

Lingchun Song, Wei Wu, 吴玮, 2008 .

Ab initio valence bond theory: A brief history, recent developments, and near future.

Wei Wu, Zhenhua Chen, 2020, The Journal of chemical physics.

On the large σ-hyperconjugation in alkanes and alkenes

Wei Wu, Y. Mo, J. Wu, 2014, Journal of Molecular Modeling.

What kind of neutral halogen bonds can be modulated by solvent effects?

Wei Wu, Peifeng Su, Daniel Y. Shen, 2018, Physical chemistry chemical physics : PCCP.

Free energy decomposition analysis of bonding and nonbonding interactions in solution.

Wei Wu, Peifeng Su, Hui Liu, 2012, The Journal of chemical physics.

Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory

Wei Wu, Y. Mo, Huaiyu Zhang, 2018, Tetrahedron.

Valence bond description for structures of O3, SO2 and NO 2−

Wei Wu, Y. Mo, Qianer Zhang, 2010 .

Seniority Number in Valence Bond Theory.

Wei Wu, Chen Zhou, Zhenhua Chen, 2015, Journal of chemical theory and computation.

Reciprocal transformation of seniority number restricted wave function.

Wei Wu, Zhenhua Chen, Chen Zhou, 2018, The Journal of chemical physics.

Valence bond configuration interaction: A practical ab initio valence bond method that incorporates dynamic correlation

Sason Shaik, Zexing Cao, Lingchun Song, 2002 .

Extended Mulliken-Hush Method with Applications to the Theoretical Study of Electron Transfer.

Wei Wu, Zhenhua Chen, Mingxing Ren, 2021, Journal of chemical theory and computation.

λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter

Wei Wu, Peifeng Su, Chen Zhou, 2019, Front. Chem..

Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation-π Interactions.

Wei Wu, Peifeng Su, Fuming Ying, 2018, The journal of physical chemistry. A.

Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling.

Wei Wu, Xin Liu, Zhenhua Chen, 2018, The Journal of chemical physics.

Hamiltonian Matrix Correction Based Density Functional Valence Bond Method.

Wei Wu, Peifeng Su, Chen Zhou, 2017, Journal of chemical theory and computation.

The V state of ethylene: valence bond theory takes up the challenge

P. Hiberty, Wei Wu, S. Shaik, 2014, Theoretical Chemistry Accounts.

Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories.

P. Hiberty, Wei Wu, S. Shaik, 2014, Journal of chemical theory and computation.

DFVB: A Density-Functional-Based Valence Bond Method.

Wei Wu, S. Shaik, Peifeng Su, 2012, Journal of chemical theory and computation.

Identity SN2 reactions X- + CH3X --> XCH3 + X- (X=F, Cl, Br, and I) in vacuum and in aqueous solution: a valence bond study.

P. Hiberty, Lingchun Song, Wei Wu, 2006, Chemistry.

VBCI: A Valence Bond Configuration Interaction Method that Includes Dynamic Correlation

Lingchun Song, Wei Wu, S. Shaik, 2004 .

Origins of Rotational Barriers in Hydrogen Peroxide and Hydrazine.

Yirong Mo, Lingchun Song, Lingchun Song, 2005, Journal of chemical theory and computation.

Using valence bond theory to understand electronic excited states: Application to the hidden excited state (2(1)A(g)) of C2nH2n+2 (n=2-14) polyenes

Sason Shaik, David Danovich, Wei Wu, 2000 .

Valence Bond Theory Reveals Hidden Delocalized Diradical Character of Polyenes.

R. Hoffmann, Wei Wu, S. Shaik, 2017, Journal of the American Chemical Society.

VBDFT(s)—a semi-empirical valence bond method: Application to linear polyenes containing oxygen and nitrogen heteroatoms

Lingchun Song, Wei Wu, S. Shaik, 2001 .

How solvent influences the anomeric effect: roles of hyperconjugative versus steric interactions on the conformational preference.

Wei Wu, Y. Mo, Changwei Wang, 2014, The Journal of organic chemistry.

How the generalized anomeric effect influences the conformational preference.

Wei Wu, Y. Mo, Zhenhua Chen, 2013, Chemistry.

Bond length features of linear carbon chains of finite to infinite size: Visual interpretation from Pauling bond orders

Wei Wu, Z. Cao, Qianer Zhang, 2003 .

II conjugation in the butadiene

Wei Wu, Y. Mo, Qianer Zhang, 2010 .

VBEFP/PCM: a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution

Wei Wu, Jing Huang, Peifeng Su, 2014, Science China Chemistry.

Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes.

Wei Wu, Peifeng Su, J. Knee, 2016, The Journal of chemical physics.

Internal rotation barrier of the XH3YH3 (X, Y = C or Si) molecules. An energy decomposition analysis study

Wei Wu, Peifeng Su, Xin Chang, 2014 .

σ-Aromaticity in a Fully Unsaturated Ring.

Wei Wu, Peifeng Su, Xin Liu, 2018, Chemistry, an Asian journal.

Role of Intramolecular Electron Delocalization in the C-X Bond Strength in CH4-nX n ( n = 0-4, X = F, Cl, CN, OCH3).

Wei Wu, Y. Mo, Xuhui Lin, 2018, The journal of physical chemistry. A.

An energy decomposition analysis for intramolecular non-covalent interaction in solvated environment

Wei Wu, Peifeng Su, Hongjiang Chen, 2016, Science China Chemistry.

The ground and excited states of polyenyl radicals C2n-1H2n + 1 (n = 2-13): a valence bond study.

Lingchun Song, Wei Wu, S. Shaik, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Metal-Ligand Bonds in Rare Earth Metal-Biphenyl Complexes.

Wei Wu, Peifeng Su, Dajiang Huang, 2022, Inorganic chemistry.

A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited

Wei Wu, Peifeng Su, Fuming Ying, 2021, Molecules.

The driving force for Π-bond localization and bond alternation in trisannelated benzenes.

Wei Wu, Zhenhua Chen, Xuhui Lin, 2017, Physical chemistry chemical physics : PCCP.

Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab Initio Valence Bond Theory.

Wei Wu, Y. Mo, Peifeng Su, 2016, The journal of physical chemistry. A.

Sensing or no sensing: can the anomeric effect be probed by a sensing molecule?

Wei Wu, Y. Mo, Changwei Wang, 2011, Journal of the American Chemical Society.

A new algorithm for inactive orbital optimization in valence bond theory

Wei Wu, Qianer Zhang, Zhenhua Chen, 2009 .

Valence bond calculations on the transition state for the E2 reaction of fluoride ion with ethyl fluoride : Implications for the More O'Ferrall - Jencks diagram

Wei Wu, S. Shaik, W. H. Saunders, 2005 .

Comparative study of identity proton-transfer reactions between simple atoms or groups by VB methods

Wei Wu, and Sason Shaik, W. H. Saunders, 2002 .

Stability, metastability, and unstability of three-electron-bonded radical anions. A model ab initio theoretical study.

P. Hiberty, Wei Wu, B. Braïda, 2002, Journal of the American Chemical Society.

Generalized Kohn‐Sham energy decomposition analysis and its applications

Wei Wu, Peifeng Su, Zhen Tang, 2020 .

Xiamen Valence Bond An ab initio Non-orthogonal Valence Bond Program

Lingchun Song, Wei Wu, Y. Mo, 2014 .

Kinetic isotope effect is a sensitive probe of spin state reactivity in C-H hydroxylation of N,N-dimethylaniline by cytochrome P450.

Wei Wu, S. Shaik, Devesh Kumar, 2006, Journal of the American Chemical Society.

Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide.

P. Hiberty, Wei Wu, B. Braïda, 2020, Journal of chemical theory and computation.

The inverted bond in [1.1.1]propellane is a charge-shift bond.

P. Hiberty, Wei Wu, S. Shaik, 2009, Angewandte Chemie.

Spectroscopic constants and bonding features of the low‐lying states of LiB and LiB+: Comparative study of VBSCF and MO theory

Wei Wu, Z. Cao, Qianer Zhang, 1998 .

Valence bond theoretical study for chemical reactivity

Wei Wu, Z. Cao, Qianer Zhang, 1998 .

VALENCE-BOND STUDIES OF N2O4

Wei Wu, Y. Mo, Qianer Zhang, 1994 .

Valence bond study on excited states of molecules

Wei Wu, Z. Cao, Qianer Zhang, 1997 .

Two Push-Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds.

Wei Wu, Y. Mo, Huaiyu Zhang, 2020, Chemistry.

Two Push-Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds.

Wei Wu, Y. Mo, Huaiyu Zhang, 2019, Chemistry.

The Origin of the Non-Additivity in Resonance-Assisted Hydrogen Bond Systems.

Wei Wu, Y. Mo, Xiaoyu Jiang, 2017, The journal of physical chemistry. A.

Paired-permanent approach for VB theory (II)——An ab initio spin-free VB program

Lingchun Song, Wei Wu, Y. Mo, 2001 .

Heterolytic bond dissociation in water: why is it so easy for C4H9Cl but not for C3H9SiCl?

P. Hiberty, Lingchun Song, Wei Wu, 2008, The journal of physical chemistry. A.

Comment on "The 'Inverted Bonds' Revisited. Analysis of 'in Silico' Models and of [1.1.1]Propellane Using Orbital Forces".

P. Hiberty, Wei Wu, S. Shaik, 2020, Chemistry.

Ferromagnetic bonding: high spin copper clusters (n+1)Cu(n); n = 2-14) devoid of electron pairs but possessing strong bonding.

Wei Wu, S. Shaik, P. K. Sharma, 2006, The journal of physical chemistry. A.

Ferromagnetic bonding: Properties of high-spin lithium clusters n+1Lin (n = 2-12) devoid of electron pairs

Wei Wu, S. Shaik, S. P. Visser, 2002 .

NO-PAIR BONDING IN THE HIGH-SPIN 3SIGMA +U STATE OF LI2. A VALENCE BOND STUDY OF ITS ORIGINS

Wei Wu, S. Shaik, D. Danovich, 1999 .

Two-Dimensional Analysis of Diabatic Transition of General Vectorial Physical Observable Based on Adiabatic-to-Diabatic Transformation.

Wei Wu, Zhenhua Chen, Bo Ma, 2019, The journal of physical chemistry letters.

The Transition-Metal-Like Behavior of B2 (NHC)2 in the Activation of CO: HOMO-LUMO Swap Without Photoinduction.

Wei Wu, Y. Mo, Z. Cao, 2018, Angewandte Chemie.

The Transition-Metal-Like Behavior of B2 (NHC)2 in the Activation of CO: HOMO-LUMO Swap Without Photoinduction.

Wei Wu, Y. Mo, Z. Cao, 2018, Angewandte Chemie.

A Direct Proof of the Resonance-Impaired Hydrogen Bond (RIHB) Concept.

Wei Wu, Y. Mo, Xuhui Lin, 2018, Chemistry.

Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding.

Wei Wu, A. Shurki, Avital Sharir-Ivry, 2008, The journal of physical chemistry. A.

An efficient algorithm for evaluating the standard Young-Yamanouchi orthogonal representation with two-column Young tableaux for symmetric groups

Wei Wu, Qianer Zhang, 1992 .

Identity hydrogen abstraction reactions, X-center dot+H-X '-> X-H+X '(center dot) (X = X ' = CH3, SiH3, GeH3, SnH3, PbH3): A valence bond modeling

Sason Shaik, Lingchun Song, Lingchun Song, 2001 .

VB-DFT: a nonempirical hybrid method combining valence bond theory and density functional energies

Sason Shaik, Wei Wu, S. Shaik, 1999 .

Covalent Excited States of Polyenes C2nH2n+2 (n = 2-8) and Polyenyl Radicals C2n-1H2n+1 (n = 2-8): An Ab Initio Valence Bond Study.

Sason Shaik, Wei Wu, S. Shaik, 2008, Journal of chemical theory and computation.

Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types.

Sason Shaik, Lixian Zhang, P. Hiberty, 2009, Chemistry.

The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum.

Henry S Rzepa, Sason Shaik, David Danovich, 2014, Chemistry.

A valence bond study of the low-lying states of the NF molecule.

Sason Shaik, Peifeng Su, P. Hiberty, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Classical and distonic radical cations: a valence bond approach.

P. Hiberty, Wei Wu, G. Bouchoux, 2007, Chemistry.

The B-H...H-P dihydrogen bonding in ion pair complexes [(CF(3))(3)BH(-)][HPH(3-n)(Me)(n)(+)] (n = 0-3) and its implication in H(2) elimination and activation reactions.

Wei Wu, Y. Mo, Shulin Gao, 2009, The journal of physical chemistry. A.

An ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F

Wei Wu, Z. Cao, Qianer Zhang, 1999 .

Theoretical Resonance Energies of Benzene, Cyclobutadiene, and Butadiene

Wei Wu, Y. Mo, Qianer Zhang, 1994 .

Orbital deletion procedure and its applications

Wei Wu, P. Schleyer, Y. Mo, 1999 .

A theoretical perspective of the agostic effect in early transition metal compounds

Wei Wu, Y. Mo, Xuhui Lin, 2020 .

Agostic Interactions in Early Transition-Metal Complexes: Roles of Hyperconjugation, Dispersion, and Steric Effect.

Wei Wu, Y. Mo, Xuhui Lin, 2019, Chemistry.

Intramolecular multi-bond strain: the unrecognized side of the dichotomy of conjugated systems

Wei Wu, Y. Mo, Peifeng Su, 2016, Chemical science.

A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding.

Wei Wu, Y. Mo, Xiaoyu Jiang, 2017, Chemistry.

A comparative study on seniority-based MO and VB calculations of the singlet and triplet energy gaps of open-shell molecules

Wei Wu, Wei Wu, Zhenhua Chen, 2017 .

Steric and Electronic Effects on the Heterolytic H(2)-Splitting by Phosphine-Boranes R(3)B/PR '(3) (R = C(6)F(5), Ph; R ' = C(6)H(2)Me(3), tBu, Ph, C(6)F(5), Me, H): A Computational Study

Wei Wu, Y. Mo, Shulin Gao, 2011 .

Theoretical study of mechanism of cycloaddition reaction between dimethylmethylene carbene and formaldehyde

Wei Wu, Xiuhui Lu, Junfen Han, 2010 .

Theoretical studies of mechanisms of cycloaddition reaction between difluoromethylene carbene and acetone

Wei Wu, Xiuhui Lu, Y. Xu, 2007 .

Bonding Conundrums in the C2 Molecule: A Valence Bond Study.

Sason Shaik, Peifeng Su, P. Hiberty, 2011, Journal of chemical theory and computation.

Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?

R. Hoffmann, Wei Wu, S. Shaik, 2019, Journal of the American Chemical Society.

Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level

Wei Wu, Y. Mo, Huaiyu Zhang, 2017 .

Induction, Resonance, and Secondary Electrostatic Interaction on Hydrogen Bonding in the Association of Amides and Imides.

Wei Wu, Y. Mo, Xiaoyu Jiang, 2018, The Journal of organic chemistry.

VBEFP: a valence bond approach that incorporates effective fragment potential method.

Peifeng Su, Wei Wu, Peifeng Su, 2012, The journal of physical chemistry. A.

New Landscape of Electron-Pair Bonding: Covalent, Ionic, and Charge-Shift Bonds

P. Hiberty, Wei Wu, S. Shaik, 2015 .

The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4

Wei Wu, Qi Zhang, Zhikai Cao, 1999 .

The CO rotation in the gaseous glycine. An energy decomposition analysis study

Wei Wu, Peifeng Su, Zuochang Chen, 2015 .

Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods.

Pavlo O. Dral, O. Isayev, Wei Wu, 2022, The journal of physical chemistry letters.

ELECTRONIC DELOCALIZATION: A QUANTITATIVE STUDY FROM MODERN AB INITIO VALENCE BOND THEORY

Zexing Cao, Yirong Mo, Lingchun Song, 2002 .

ON THE RESONANCE THEORY

Yirong Mo, Wei Wu, Y. Mo, 1993 .

The orthogonal and the natural representation for symmetric groups

Wei Wu, Qianer Zhang, 1994 .

Molecular Dynamics Simulations of the Detoxification of Paraoxon Catalyzed by Phosphotriesterase ( PTE )

Lingchun Song, Wei Wu, Y. Mo, 2011 .

Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin.

Wei Wu, Y. Mo, Gellert Mezei, 2016, Chemistry.

Ab initio nonorthogonal valence bond methods

Peifeng Su, Wei Wu, Peifeng Su, 2013 .

Valence bond description for the ground state and several low-lying excited states of LiH

Wei Wu, Y. Mo, Qianer Zhang, 1993 .

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. IV. The automatic implementation of the Hessian based VBSCF method.

Wei Wu, Wei Wu, Zhenhua Chen, 2014, The Journal of chemical physics.

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions.

Wei Wu, Wei Wu, Zhenhua Chen, 2013, The Journal of chemical physics.

Charge-shift bonding and its manifestations in chemistry.

P. Hiberty, Wei Wu, S. Shaik, 2009, Nature chemistry.

VBDFT(s): a Hückel-type semi-empirical valence bond method scaled to density functional energies. Application to linear polyenes

Wei Wu, S. Shaik, Shijun Zhong, 1998 .

Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions

Donald G. Truhlar, Avital Shurki, Wei Wu, 2017 .

Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference.

Huaiyu Zhang, Wei Wu, Wei Wu, 2014, The Journal of chemical physics.

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method.

Wei Wu, Wei Wu, Zhenhua Chen, 2013, The Journal of chemical physics.

Study of intramolecular electron transfer with a two-state model based on the orbital deletion procedure

Wei Wu, Y. Mo, Qianer Zhang, 2003 .

Chapter 6 - A spin–free approach for valence bond theory and its applications

Zexing Cao, Yirong Mo, Wei Wu, 2002 .

N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations.

Wei Wu, Jinshuai Song, Zhenhua Chen, 2021, Accounts of chemical research.

Electron conjugation versus π-π repulsion in substituted benzenes: why the carbon-nitrogen bond in nitrobenzene is longer than in aniline.

Wei Wu, Y. Mo, Xiaoyu Jiang, 2016, Physical chemistry chemical physics : PCCP.

Planar Four-Membered Diboron Actinide Compound with Double Möbius Aromaticity

Wei Wu, Y. Mo, Xuhui Lin, 2023, Journal of the American Chemical Society.

Is cyclopropane really the sigma-aromatic paradigm?

Wei Wu, P. Schleyer, Y. Mo, 2009, Chemistry.

Applications of graphic method to C20, C60, and achiral single‐wall nanotubes

Wei Wu, Y. Mo, Liling Zhang, 2004 .

The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2).

Jiali Gao, Alessandro Cembran, Wei Wu, 2012, Journal of chemical theory and computation.

XMVB 2.0: A new version of Xiamen valence bond program

Yirong Mo, Lingchun Song, Jinshuai Song, 2015 .

The block-localized wavefunction method and its application

Wei Wu, Menghai Lin, Qianer Zhang, 2000 .

New algorithm for nonorthogonalab initio valence-bond calculations

Wei Wu, Jiabo Li, 1994 .

Dissection of H-bonding interactions in a glycolic acid-water dimer.

Wei Wu, Peifeng Su, Zhijun Yang, 2017, Physical chemistry chemical physics : PCCP.

Selective Chlorination of Substrates by the Halogenase SyrB2 Is Controlled by the Protein According to a Combined Quantum Mechanics/Molecular Mechanics and Molecular Dynamics Study

Wei Wu, S. Shaik, Binju Wang, 2016 .

Charge-Shift Bonding: A New and Unique Form of Bonding.

P. Hiberty, Wei Wu, S. Shaik, 2019, Angewandte Chemie.

Oxidation of tertiary amines by cytochrome p450-kinetic isotope effect as a spin-state reactivity probe.

Wei Wu, S. Shaik, Kyung‐Bin Cho, 2009, Chemistry.

Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods.

Wei Wu, Peifeng Su, R. Friedman, 2021, The Journal of chemical physics.

On the nature of blueshifting hydrogen bonds.

P. Hiberty, Wei Wu, Y. Mo, 2014, Chemistry.

Corrigendum: Which oxidant is really responsible for sulfur oxidation by cytochrome P450? (Angewandte Chemie - International Edition (2007) 46, (8168-8170))

Wei Wu, S. Shaik, H. Hirao, 2008 .

Charge transfer in the electron donor-acceptor complex BH3NH3.

Yirong Mo, Lingchun Song, Lingchun Song, 2004, Journal of the American Chemical Society.

Valence-Bond Calculations of the Potential-Energy Surface for CH4-)Ch3+h

R. Mcweeny, Wei Wu, 1994 .

Valence bond calculations of hydrogen transfer reactions: a general predictive pattern derived from theory.

Sason Shaik, Lingchun Song, Peifeng Su, 2004, Journal of the American Chemical Society.

VBPCM: A Valence Bond Method that Incorporates a Polarizable Continuum Model

Sason Shaik, Lingchun Song, Lingchun Song, 2004 .

Valence bond modeling of barriers in the nonidentity hydrogen abstraction reactions, X'. + H-X → X'-H + X (X' ≠ X = CH3, SiH3, GeH3, SnH3, PbH3)

Sason Shaik, Lingchun Song, Philippe C. Hiberty, 2002 .

Identity Hydrogen Abstraction Reactions, X• + H−X‘ → X−H + X‘• (X = X‘ = CH3, SiH3, GeH3, SnH3, PbH3): A Valence Bond Modeling

Sason Shaik, Philippe C. Hiberty, P. Hiberty, 2001 .

Importance of Electronic Delocalization on the C−N Bond Rotation in HCX(NH2) (X = O, NH, CH2, S, and Se)

Paul von Ragué Schleyer, Jiali Gao, Yirong Mo, 2003 .

A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules.

E. Lindahl, Wei Wu, Peifeng Su, 2022, The Journal of chemical physics.

The magnitude of hyperconjugation in ethane: a perspective from ab initio valence bond theory.

Jiali Gao, Yirong Mo, Lingchun Song, 2004, Angewandte Chemie.

XEDA, a fast and multipurpose energy decomposition analysis program

Wei Wu, Peifeng Su, Yanlin Song, 2021, J. Comput. Chem..

Efficient algorithm for the spin-free valence bond theory. I. New strategy and primary expressions

Anan Wu, Yirong Mo, Menghai Lin, 1998 .

A STUDY OF THE C-LI BOND IN METHYLLITHIUM AND OF THE POTENTIAL-ENERGY SURFACE FOR BOND BREAKING

R. Mcweeny, Wei Wu, 1995 .

Charge‐Shift Bonding: A New and Unique Form of Bonding

P. Hiberty, Wei Wu, S. Shaik, 2019, Angewandte Chemie.

Static polarizabilities of copper cluster monocarbonyls CunCO (n=2-13) and selectivity of CO adsorption on copper clusters

Zexing Cao, Yanjin Wang, Yanjin Wang, 2002 .

Delocalization in allyl cation, radical, and anion

Wei Wu, Y. Mo, Qianer Zhang, 1996 .

How Resonance Modulates Multiply Hydrogen Bonding in Self-Assembled Systems.

Wei Wu, Y. Mo, Xuhui Lin, 2019, The Journal of organic chemistry.

Energy decomposition analysis based on broken symmetry unrestricted density functional theory.

Wei Wu, Peifeng Su, Hongjiang Chen, 2019, The Journal of chemical physics.

Implementation of molecular symmetry in valence bond calculation

Wei Wu, Peifeng Su, Chen Zhou, 2022, Journal of the Chinese Chemical Society (Taipei).

Valence bond perturbation theory. A valence bond method that incorporates perturbation theory.

Sason Shaik, Jinshuai Song, P. Hiberty, 2009, The journal of physical chemistry. A.

VBSM: a solvation model based on valence bond theory.

Donald G Truhlar, Peifeng Su, Christopher J Cramer, 2008, The journal of physical chemistry. A.

An accurate barrier for the hydrogen exchange reaction from valence bond theory: is this theory coming of age?

Sason Shaik, Lingchun Song, David Danovich, 2003, Chemistry.

Bond-Distorted Orbitals and Effects of Hybridization and Resonance on C−C Bond Lengths

Yirong Mo, Zhenyang Lin, Wei Wu, 1996 .

Reciprocal transformation of seniority number restricted wave function.

Wei Wu, Zhenhua Chen, Chen Zhou, 2018, The Journal of chemical physics.

A Novel Valence Bond Based Automatic Diabatisation Method by Compression.

Wei Wu, B. Braïda, Peifeng Su, 2020, The journal of physical chemistry letters.

Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling.

Wei Wu, Xin Liu, Zhenhua Chen, 2018, The Journal of chemical physics.

Steric strain versus hyperconjugative stabilization in ethane congeners.

Lingchun Song, Wei Wu, Y. Mo, 2005, The journal of physical chemistry. A.

Bonding Conundrums in the C2 Molecule: A Valence Bond Study.

P. Hiberty, Wei Wu, S. Shaik, 2011, Journal of chemical theory and computation.

VB studies on bonding features of HNC ↔ HCN

Wei Wu, Y. Mo, Xinli Liao, 2003 .

σ-Aromaticity in a Fully Unsaturated Ring.

Wei Wu, Peifeng Su, Xin Liu, 2018, Chemistry, an Asian journal.

Theory and algorithms for the excited states of large molecules and molecular aggregates

Wei Wu, W. Liang, 2013, Science China Chemistry.