吴玮 (Wei Wu)
化学化工学院
ResearcherID:G-4595-2010
ORCID:0000-0002-6139-5443
国家百千万人才工程;国家杰出青年基金
福建省自然科学奖一等奖(2015);教育部中国高校自然科学奖(2000); 厦门市科学技术重大贡献奖(2019)。
已发表成果:
WOK 论文 209 篇;中文核心 10 篇;其它论文 5 篇;图书及章节 1 本;
Nature of ultrafast dynamics in the lowest-lying singlet excited state of [Ru(bpy)<sub>3</sub>]<SUP>2+</SUP>
Hybrid Density Functional Valence Bond Method with Multistate Treatment
Energy decomposition analysis methods for intermolecular interactions with excited states
Planar Four-Membered Diboron Actinide Compound with Double Mo?bius Aromaticity
Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions
Radical Pairing Interactions and Donor-Acceptor Interactions in Cyclobis(paraquat-p-phenylene) Inclusion Complexes
Implementation of molecular symmetry in valence bond calculation
Evidence for pi(CHR) -> d(M) bonding in transition metal carbene compounds (LnM=CHR) and its decisive role in the alpha-agostic effect
Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF
A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules
Exploring the nature of electron-pair bonds: an energy decomposition analysis perspective
Metal-Ligand Bonds in Rare Earth Metal-Biphenyl Complexes
lambda-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods
Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another
Artificial intelligence-enhanced quantum chemical method with broad applicability
Extended Mulliken-Hush Method with Applications to the Theoretical Study of Electron Transfer
N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations
lambda-DFCAS: A Hybrid Density Functional Complete Active Space Self Consistent Field Method
Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods
A Valence-Bond-Based Multiconfigurational Density Functional Theory: The lambda-DFVB Method Revisited
Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide
Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach
XEDA, a fast and multipurpose energy decomposition analysis program
A theoretical perspective of the agostic effect in early transition metal compounds
Ab initio valence bond theory: A brief history, recent developments, and near future
A Novel Valence-Bond-Based Automatic Diabatization Method by Compression
Electronic and structural relations between solid CaB6 and the molecular dianion B6H6(2-): A computational study
Comment on "The 'Inverted Bonds' Revisited. Analysis of 'in Silico' Models and of [1.1.1]Propellane Using Orbital Forces"
Generalized Kohn-Sham energy decomposition analysis and its applications
Two Push–Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds
Core/shell composite microparticles for catalytic reduction of p-nitrophenol: kinetic and thermodynamic study
Energy decomposition analysis based on broken symmetry unrestricted density functional theory
Novel implementation of seniority number truncated valence bond methods with applications to H22 chain
Two-Dimensional Analysis of the Diabatic Transition of a General Vectorial Physical Observable Based on Adiabatic-to-Diabatic Transformation
lambda-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter
Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?
Agostic Interactions in Early Transition-Metal Complexes: Roles of Hyperconjugation, Dispersion, and Steric Effect
Two-Dimensional Analysis of the Diabatic Transition of a General Vectorial Physical Observable Based on Adiabatic-to-Diabatic Transformation
Charge-Shift Bonding: A New and Unique Form of Bonding
How Resonance Modulates Multiple Hydrogen Bonding in Self-Assembled Systems
Two Push-Pull Channels Enhance the Dinitrogen Activation by Borylene Compounds
What kind of neutral halogen bonds can be modulated by solvent effects?
Induction, Resonance, and Secondary Electrostatic Interaction on Hydrogen Bonding in the Association of Amides and Imides
Role of Intramolecular Electron Delocalization in the C-X Bond Strength in CH4-nXn (n = 0-4, X = F, Cl, CN, OCH3)
Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory
Reciprocal transformation of seniority number restricted wave function
Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling
Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation-pi Interactions
Strength of Intramolecular Hydrogen Bonds
The Transition-Metal-Like Behavior of B2(NHC)2 in the Activation of CO: HOMO–LUMO Swap Without Photoinduction
Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions
Performance of the VBSCF method for pericyclic and π bond shift reactions
σ-Aromaticity in a Fully Unsaturated Ring
The Origin of the Non-Additivity in Resonance-Assisted Hydrogen Bond Systems
Unravelling hydrogen bonding interactions of tryptamine-water dimer from neutral to cation
A comparative study on seniority-based MO and VS calculations of the singlet and triplet energy gaps of open-shell molecules
Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions
Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level
Valence Bond Theory Reveals Hidden Delocalized Diradical Character of Polyenes
Dissection of H-bonding interactions in a glycolic acid-water dimer
Hamiltonian Matrix Correction Based Density Functional Valence Bond Method
The driving force for Pi-bond localization and bond alternation in trisannelated benzenes
A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding
A Direct Proof of the Resonance-Impaired Hydrogen Bond (RIHB) Concept
The application of cholesky decomposition in valence bond calculation
Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes
Energy decomposition analysis for intramolecular non-covalent interaction in solvated environment
Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin
Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab lnitio Valence Bond Theory
Electron conjugation versus pi-pi repulsion in substituted benzenes: why the carbon-nitrogen bond in nitrobenzene is longer than in aniline
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
Intramolecular multi-bond strain: The unrecognized side of the dichotomy of conjugated systems
New Landscape of Electron-Pair Bonding: Covalent, Ionic, and Charge-Shift Bonds
The C-O rotation in the gaseous glycine. An energy decomposition analysis study
Seniority Number in Valence Bond Theory
An energy decomposition analysis study for intramolecular non-covalent interaction
XMVB 2.0: A new version of Xiamen Valence Bond program
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
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
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
Internal rotation barrier of the XH3-H3(X, Y = C or Si) molecules.An energy decomposition analysis study
On the Nature of Blueshifting Hydrogen Bonds
On the large sigma-hyperconjugation in alkanes and alkenes
Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories
The Nature of the Fourth Bond in the Ground State of C-2 : The Quadruple Bond Conundrum
Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme
How Solvent Influences the Anomeric Effect: Roles of Hyperconjugative versus Steric Interactions on the Conformational Preference
The V state of ethylene: valence bond theory takes up the challenge
Theory and algorithms for the excited states of large molecules and molecular aggregates
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
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
How the generalized anomeric effect influences the conformational preference
An efficient algorithm for complete active space valence bond self-consistent field calculation
Ab initio nonorthogonal valence bond methods
Free energy decomposition analysis of bonding and nonbonding interactions in solution
Ab Initio Computational Method for Classical Valence Bond Theory
DFVB: A Density-Functional-Based Valence Bond Method
Reply to comment on the paper 'an efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory'
Quadruple bonding in C-2 and analogous eight-valence electron species
VBEFP: A valence bond approach that incorporates effective fragment potential method
Classical Valence Bond Approach by Modern Methods
Sensing or No Sensing: Can the Anomeric Effect Be Probed by a Sensing Molecule?
Bonding Conundrums in the C-2 Molecule: A Valence Bond Study
VBSCF calculations on the bimolecular (E2) elimination reaction. the nature of the transition state
Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase
A new algorithm for inactive orbital optimization in valence bond theory
Valence bond perturbation theory. A valence bond method that incorporates perturbation theory
Parity alternation of interstellar molecules cyanopolyynes HCnN (n=1-17)
Is cyclopropane really the σ-aromatic paradigm?
Charge-shift bonding and its manifestations in chemistry
Density functional theory study of CnF3- (n=1-9) clusters
The inverted bond in [1.1.1]propellane is a charge-shift bond
An efficient algorithm for energy gradients and orbital optimization in valence bond theory
VBSM: A solvation model based on valence bond theory
Density functional theory study of CsCn- (n = 1-10) clusters
A VALENCE BOND APPROACH BASED ON LEWIS STRUCTURES
A valence bond study of the low-lying states of the NF molecule
Heterolytic bond dissociation in water: Why is it so easy for C 4H9Cl but not for C3H9SiCl?
Density embedded VB/MM: A hybrid ab initio VB/MM with electrostatic embedding
The Menshutkin reaction in the gas phase and in aqueous solution: A valence bond study
A valence bond study of the dioxygen molecule
Classical and distonic radical cations: A valence bond approach
Which oxidant is really responsible for sulfur oxidation by cytochrome P450?
The physical origin of large covalent-ionic resonance energies in some two-electron bonds
A valence bond study of electron transfer process in alkane systems
Valence bond study of electron transfer process in alkane systems
Origins of rotational barriers in hydrogen peroxide and hydrazine
Software news & updates XMVB*: A program for ab initio nonorthogonal valence bond computations
Steric strain versus hyperconjugative stabilization in ethane congeners
DFT studies on the Pdn (n=2-13) clusters
DFT studies on the Pd-n(n=2-13) clusters
VBPCM: A valence bond method that incorporates a polarizable continuum model
Applications of graphic method to C20, C60, and achiral single-wall nanotubes
The ground and excited states of polyenyl radicals C2n1H2n+1 (n=2-13): A valence bond study
The magnitude of hyperconjugation in ethane: A perspective from Ab initio valence bond theory
Charge Transfer in the Electron Donor-Acceptor Complex BH 3NH3
A valence bond method study for S(N)2 reaction X-r(-) (X-1 = Xr = F, Cl, Br, I)
VB studies on bonding features of HNCHCN
Ab initio VB studies of the ground and low-lying excited states of BeH and BH
Comparative study of identity proton-transfer reactions between simple atoms or groups by VB methods
VB-MP2: A Hybrid Method Combining Valence Bond Theory and Many-body Perturbation Theory
Electronic structures of osmium dinitrides and dinitrogen molecule activation by the osmium atom
Paired-permanent approach for VB theory (II) - An ab initio spin-free VB program
Configuration interaction in valence bond theory
Using valence bond theory to understand electronic excited states: Application to the hidden excited state (21Ag) of C2nH2n+2 (n = 2-14) polyenes
Origins of nonpenfect synchronization in the lowest-energy path of identity proton transfer reactions leading to delocalized anions: A VBSCF study
A valence bond study of the Bergman cyclization: Geometric features, resonance energy, and nucleus-independent chemical shift (NICS) values
The block-localized wavefunction method and its application
The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4-
Orbital deletion procedure and its applications
An ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F
A theoretical study on geometric structures and electronic properties of cluster ions TinPm+
Visual valence bond rules for chemical reactions
Theoretical study on geometric structures and electronic properties of cluster ions TinPm+
Origins of non-perfect synchronization in the lowest energy path of the identity proton transfer reaction of allyl anion plus propene: a VBSCF study
A Theoretical Study on Geometric Structures and Electronic Properties of Cluster Ions TinP+m
Valence bond theoretical study for chemical reactivity
Efficient algorithm for the spin-free valence bond theory. I. New strategy and primary expressions
Construction and applications of symmetrized valence bond wave functions
Paired-permanent approach to valence bond theory
Bond-distorted orbitals and effects of hybridization and resonance on C-C bond lengths
Recent progress in valence bond theory
Delocalization in allyl cation, radical, and anion
A STUDY OF THE C-LI BOND IN METHYLLITHIUM AND OF THE POTENTIAL-ENERGY SURFACE FOR BOND BREAKING
A new algorithm for the permanent approach to valence bond theory
VALENCE-BOND STRUCTURE-FUNCTION AND BONDED FUNCTION .2. APPLICATION TO WATER MOLECULE
THEORETICAL RESONANCE ENERGIES OF BENZENE, CYCLOBUTADIENE, AND BUTADIENE
THE ORTHOGONAL AND THE NATURAL REPRESENTATION FOR SYMMETRICAL GROUPS
VALENCE-BOND DESCRIPTION FOR THE GROUND-STATE AND SEVERAL LOW-LYING EXCITED-STATES OF LIH
ALL ELECTRON BONDED TABLEAU APPROACH TO PI CONJUGATED SYSTEMS
激发态DNA碱基对分子间相互作用的理论研究
厦门大学学报(自然科学版),0438-0479,2023-09-21.基于完全活性空间自洽场的杂化多组态密度泛函方法λ-DFCAS(英文)
高等学校化学学报,0251-0790,2021-07-09.从头算价键理论的研究进展
厦门大学学报(自然科学版),0438-0479,2021-03-28.优化资源研发具有影响力的电子结构计算软件包
中国科学基金,1000-8217,2018.经典价键理论的从头算计算方法
化学进展,1005-281X,2012.理论与计算化学研究进展
厦门大学学报(自然科学版),0438-0479,2011.自动微分方法在XIAMEN软件优化中的应用
数值计算与计算机应用 ,1000-3266 ,2009.直链烷烃体系电子转移的价键方法研究
高等学校化学学报,0251-0790,2006-01-10.Pd_n(n=2~13)团簇的密度泛函理论研究
高等学校化学学报,0251-0790,2005-01-15.S_N2反应X_l~-+CH_3X_r→X_lCH_3+X_l~-(X_l=X_r=F,Cl,Br,I)的价键方法研究
高等学校化学学报,0251-0790,2004-01-15.激发态DNA碱基对分子间相互作用的理论研究
厦门大学学报(自然科学版),,2023-09-21.价键理论中的Seniority数
中国化学会第30届学术年会摘要集-第十八分会:电子结构理论方法的发展与应用,,2016-07-01.价键方法中的非活性轨道优化新算法
中国科学(B辑:化学) ,1006-9240 ,2009.HNCHCN成键特征的价键理论
中国科学(B辑 化学),1006-9240,2003-06-20.VALENCE-BOND CALCULATIONS OF THE POTENTIAL-ENERGY SURFACE FOR CH4- CH3+H
Journal of Chemical Physics,0021-9606,1994.A Spin-Free Approach for Valence Bond Theory and Its Application. (专著). Elsevier Science, 2002年01月.