Wenjian Liu

发表

The Ground State Electronic Energy of Benzene.

Daniel S. Levine, Ali Alavi, Ning Zhang, 2020, The journal of physical chemistry letters.

Iterative Configuration Interaction with Selection.

M. Hoffmann, Ning Zhang, Wenjian Liu, 2019, Journal of chemical theory and computation.

First order nonadiabatic coupling matrix elements between excited states: implementation and application at the TD-DFT and pp-TDA levels.

Bingbing Suo, Wenjian Liu, Wenjian Liu, 2014, The Journal of chemical physics.

SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER

Wenjian Liu, Xiangyuan Li, Ke-Xiang Fu, 2010 .

Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer.

Zhigang Shuai, Qian Peng, Yuanping Yi, 2015, The journal of physical chemistry. A.

Benchmark four-component relativistic density functional calculations on Cu2, Ag2, and Au2

Wenjian Liu, Fan Wang, 2005 .

Tuning mesomorphic properties and handedness of chiral calamitic liquid crystals by minimal modification of the effective core.

Wenjian Liu, Jiaxi Cui, Qiming Sun, 2011, Chirality.

Further Development of iCIPT2 for Strongly Correlated Electrons.

M. Hoffmann, Ning Zhang, Wenjian Liu, 2020, Journal of chemical theory and computation.

Relativistic MCSCF by means of quasidegenerate direct perturbation theory. II. Preliminary applications

Wenjian Liu, W. Kutzelnigg, C. Wüllen, 2000 .

On the spin separation of algebraic two-component relativistic Hamiltonians: molecular properties.

Wenjian Liu, Yunlong Xiao, Zhendong Li, 2014, The Journal of chemical physics.

BDF: A relativistic electronic structure program package.

Ning Zhang, Wenjian Liu, Yunlong Xiao, 2020, The Journal of chemical physics.

Spin Separation of Relativistic Hamiltonians

Wenjian Liu, Zhendong Li, 2015 .

No-Pair Relativistic Hamiltonians: Q4C and X2C

Wenjian Liu, 2015 .

Relativistic Theory of Nuclear Spin-Rotation Tensor

Wenjian Liu, Yunlong Xiao, K. Ruud, 2015 .

Going beyond "no-pair relativistic quantum chemistry".

Wenjian Liu, I. Lindgren, 2013, The Journal of chemical physics.

On the spin separation of algebraic two-component relativistic Hamiltonians.

Wenjian Liu, Yunlong Xiao, Zhendong Li, 2012, The Journal of chemical physics.

Perspectives of relativistic quantum chemistry: the negative energy cat smiles.

Wenjian Liu, 2012, Physical chemistry chemical physics : PCCP.

Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations

Wenjian Liu, W. Kutzelnigg, Qiming Sun, 2011 .

Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation.

Wenjian Liu, W. Kutzelnigg, 2009, The Journal of chemical physics.

Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis

Wenjian Liu, W. Kutzelnigg, 2008 .

Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches.

Wenjian Liu, Yunlong Xiao, Lan Cheng, 2007, The Journal of chemical physics.

Four-component relativistic theory for nuclear magnetic shielding constants: the orbital decomposition approach.

Wenjian Liu, Yunlong Xiao, Daoling Peng, 2007, The Journal of chemical physics.

A quantum chemical definition of electron–nucleus correlation

Wenjian Liu, B. Suo, P. Cassam-Chenaï, 2017, Theoretical Chemistry Accounts.

Relativistic Theories of NMR Shielding

Wenjian Liu, Yunlong Xiao, J. Autschbach, 2015 .

Exact two-component relativistic theory for nuclear magnetic resonance parameters.

Wenjian Liu, Yunlong Xiao, Qiming Sun, 2009, The Journal of chemical physics.

NO2-catalyzed deep oxidation of methanol : Experimental and theoretical studies

Wenjian Liu, N. Yan, Y. Kou, 2006 .

Iterative Configuration Interaction with Selection.

M. Hoffmann, Ning Zhang, Wenjian Liu, 2019, Journal of chemical theory and computation.

Comparison of Different Polarization Schemes in Open‐shell Relativistic Density Functional Calculations

Wenjian Liu, Fan Wang, 2003 .

Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI.

Wenjian Liu, Wenli Zou, 2006, The Journal of chemical physics.

Electronic coupling matrix elements of U-shaped donor-bridge-acceptor molecules and influence of mediated benzene solvent

Wenjian Liu, Xiangyuan Li, Shen-Zhuang Lu, 2005 .

Theoretical study of low-lying excited states of molecular aggregates. I. Development of linear-scaling TD-DFT

Wenjian Liu, Jing Ma, 2013, Science China Chemistry.

Electronic transitions of tantalum monofluoride

Wenjian Liu, Wenli Zou, A. Cheung, 2017 .

Perspective: Simultaneous treatment of relativity, correlation, and QED

Wenjian Liu, 2022, WIREs Computational Molecular Science.

Perspective:"Relativity + Correlation + QED = Experiment''

Wenjian Liu, 2022, 2210.03470.

Response to “Comment on ‘Quasirelativistic theory equivalent to fully relativistic theory’ ” [J. Chem. Phys. 123, 241102 (2005)]

Wenjian Liu, W. Kutzelnigg, 2006 .

Relativistic MCSCF by means of quasidegenerate direct perturbation theory. I. Theory

Wenjian Liu, W. Kutzelnigg, 2000 .

He@Mo(6)Cl(8)F(6): a stable complex of helium.

Yang Liu, Wenli Zou, James E. Boggs, 2010, Journal of Physical Chemistry A.

Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions.

Zhendong Li, Wenjian Liu, Wenjian Liu, 2016, Journal of chemical theory and computation.

Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds.

Bingbing Suo, Wenjian Liu, Wenjian Liu, 2017, The journal of physical chemistry. A.

Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH3)2Cl2

Wenjian Liu, Robert Franke, Wenjian Liu, 2002, J. Comput. Chem..

NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings.

Wenjian Liu, Zikuan Wang, Chenyu Wu, 2021, Accounts of chemical research.

Excited states of OsO4: A comprehensive time‐dependent relativistic density functional theory study

Yong Zhang, Wenjian Liu, Wenhua Xu, 2010, J. Comput. Chem..

Excited states of ReO-4 : A comprehensive time-dependent relativistic density functional theory study

Wenli Zou, Volker Staemmler, Daoling Peng, 2009 .

Advances in relativistic molecular quantum mechanics

Wenjian Liu, 2014 .

Exact two-component Hamiltonians revisited.

Daoling Peng, Wenjian Liu, Wenjian Liu, 2009, The Journal of chemical physics.

Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule".

Lan Cheng, Yunlong Xiao, Daoling Peng, 2007, The Journal of chemical physics.

Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory.

Daoling Peng, Wenjian Liu, Wenjian Liu, 2006, The Journal of chemical physics.

Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator

Werner Kutzelnigg, Wenjian Liu, W. Kutzelnigg, 2006 .

Quasirelativistic theory equivalent to fully relativistic theory.

Werner Kutzelnigg, Wenjian Liu, Wenjian Liu, 2005, The Journal of chemical physics.

Spectroscopic constants of MH and M2 (M=Tl, E113, Bi, E115): Direct comparisons of four- and two-component approaches in the framework of relativistic density functional theory

Wenjian Liu, Fan Wang, C. Wüllen, 2002 .

Exact two-component relativistic energy band theory and application.

Wenjian Liu, Yunlong Xiao, Rundong Zhao, 2016, The Journal of chemical physics.

Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high‐spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd)

Michael Dolg, Wenjian Liu, M. Dolg, 2000 .

Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor.

Wenjian Liu, Yunlong Xiao, 2013, The Journal of chemical physics.

Ab initio investigation on electron transfer in molecular electronic devices : A minimal model study

Wenjian Liu, Xiangyuan Li, Shen-Zhuang Lu, 2007 .

Towards near-infrared chiroptically switching materials: theoretical and experimental studies on viologen-containing 1,1'-binaphthyls.

Wenjian Liu, Z. Wang, Qifeng Zhou, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Computer-Guided Discovery of a pH-Responsive Organic Photocatalyst and Application for pH and Light Dual-Gated Polymerization.

Wenjian Liu, Jiangtao Xu, C. Boyer, 2019, Journal of the American Chemical Society.

Fully relativistic theories and methods for NMR parameters

Wenjian Liu, Yunlong Xiao, Qiming Sun, 2012, Theoretical Chemistry Accounts.

Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.

Wenjian Liu, Yunlong Xiao, Lan Cheng, 2009, The Journal of chemical physics.

Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches.

Lan Cheng, Yunlong Xiao, Wenjian Liu, 2009, The Journal of chemical physics.

CALCULATED PROPERTIES OF LANTHANOCENE ANIONS AND THE UNUSUAL ELECTRONIC STRUCTURE OF THEIR NEUTRAL COUNTERPARTS

Wenjian Liu, P. Fulde, M. Dolg, 1998 .

Low-lying electronic states of lanthanocenes and actinocenes M(C8H8)2 (M=Nd, Tb, Yb, U)

Wenjian Liu, P. Fulde, M. Dolg, 1997 .

First-order nonadiabatic coupling matrix elements between excited states: a Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels.

Wenjian Liu, Wenjian Liu, Zhendong Li, 2014, The Journal of chemical physics.

Fully relativistic density functional calculations of the ground and excited states of Yb, YbH, YbF, and YbO

Wenjian Liu, M. Dolg, Lemin Li, 1998 .

Extensive theoretical studies on the low‐lying electronic states of indium monochloride cation, InCl+

Wenjian Liu, Wenli Zou, Wenjian Liu, 2005, J. Comput. Chem..

Spectroscopic constants of Pb and Eka-lead compounds

Wenjian Liu, Yoon Sup Lee, Y. Choi, 2001 .

Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

Wenjian Liu, Wenjian Liu, Zhendong Li, 2016, Journal of chemical theory and computation.

Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.

Bingbing Suo, Wenjian Liu, Wenjian Liu, 2011, The Journal of chemical physics.

Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel.

Wenli Zou, Chengbu Liu, Yunlong Xiao, 2005, Journal of Chemical Physics.

Unravelling an oxygen-mediated reductive quenching pathway for photopolymerisation under long wavelengths

Wenjian Liu, C. Boyer, Kenward Jung, 2021, Nature Communications.

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

Wenjian Liu, Wenjian Liu, Zhendong Li, 2010, The Journal of chemical physics.

Ideas of relativistic quantum chemistry

Wenjian Liu, 2010 .

Quasirelativistic theory. II. Theory at matrix level.

Werner Kutzelnigg, Wenjian Liu, Wenjian Liu, 2007, The Journal of chemical physics.

Relativistic GVVPT2 multireference perturbation theory description of the electronic states of Y2 and Tc2.

M. Hoffmann, Wenjian Liu, Zhendong Li, 2014, The journal of physical chemistry. A.

Coalescence Conditions of Relativistic Wave Functions

Wenjian Liu, Zhendong Li, Sihong Shao, 2015 .

The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking

Ning Zhang, Wenjian Liu, Yibo Lei, 2021, Topics in Current Chemistry.

iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces.

Ning Zhang, Wenjian Liu, Yibo Lei, 2021, Journal of chemical theory and computation.

The Ground State Electronic Energy of Benzene.

Daniel S. Levine, K. B. Whaley, M. Head‐Gordon, 2020, The journal of physical chemistry letters.

iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces.

Wenjian Liu, B. Suo, Yibo Lei, 2021, Journal of chemical theory and computation.

iCI: Iterative CI toward full CI.

Wenjian Liu, Mark R Hoffmann, M. Hoffmann, 2016, Journal of chemical theory and computation.

Theoretical study on the low‐lying electronic states of NiH and NiAt

Wenjian Liu, Wenli Zou, Wenjian Liu, 2007, J. Comput. Chem..

Orbital localization and delocalization effects in the U 5f 2 configuration: Impurity problem.

Wenjian Liu, P. Fulde, M. Dolg, 1997, cond-mat/9710303.

On the performance of the open-shell perturbation theory

Wenjian Liu, Mei-ju Wei, Feiwu Chen, 2011 .

iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT

Chao Huang, Wenjian Liu, Wenjian Liu, 2018, J. Comput. Chem..

iVI: An iterative vector interaction method for large eigenvalue problems

Chao Huang, Wenjian Liu, Mark R. Hoffmann, 2017, J. Comput. Chem..

Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation.

Wenli Zou, Daoling Peng, Wenjian Liu, 2005, The Journal of chemical physics.

Time-dependent four-component relativistic density functional theory for excitation energies.

Chengbu Liu, Bo Song, Wenjian Liu, 2004, The Journal of chemical physics.

Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory.

Wenjian Liu, Zhendong Li, Yong Zhang, 2020, The Journal of chemical physics.

Analytic energy gradients and Hessians of exact two-component relativistic methods: Efficient implementation and extensive applications.

Wenjian Liu, Wenli Zou, B. Suo, 2020, Journal of chemical theory and computation.

Further development of SDSPT2 for strongly correlated electrons

Mark R. Hoffmann, Yibo Lei, Wenjian Liu, 2017 .

Localization of open-shell molecular orbitals via least change from fragments to molecule.

Hongyang Li, Bingbing Suo, Wenjian Liu, 2017, The Journal of chemical physics.

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

Wenjian Liu, Jiali Gao, Xin Chen, 2017, The journal of physical chemistry letters.

iOI: An Iterative Orbital Interaction Approach for Solving the Self-Consistent Field Problem.

Zikuan Wang, Wenjian Liu, Wenjian Liu, 2021, Journal of chemical theory and computation.

Localization of molecular orbitals: from fragments to molecule.

Hongyang Li, Bingbing Suo, Wenjian Liu, 2014, Accounts of chemical research.

Photoexcitation of Light-Harvesting C-P-C60 Triads: A FLMO-TD-DFT Study.

Junzi Liu, Wenjian Liu, Wenjian Liu, 2014, Journal of chemical theory and computation.

Comprehensive ab initio calculation and simulation on the low‐lying electronic states of TlX (X = F, Cl, Br, I, and At)

Wenjian Liu, Wenli Zou, Wenjian Liu, 2009, J. Comput. Chem..

A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications.

Wenjian Liu, Shuneng Mao, D. Mukherjee, 2012, The Journal of chemical physics.

A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments.

Wenjian Liu, Shuneng Mao, D. Mukherjee, 2012, The Journal of chemical physics.

Relativistic explicit correlation: coalescence conditions and practical suggestions.

Wenjian Liu, Zhendong Li, Sihong Shao, 2012, The Journal of chemical physics.

Essentials of relativistic quantum chemistry.

Wenjian Liu, 2020, The Journal of chemical physics.

Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements.

Wenjian Liu, Wenjian Liu, Zhendong Li, 2017, Physical chemistry chemical physics : PCCP.

The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS

Michael Dolg, Lemin Li, Dadi Dai, 1997 .

Theoretical and numerical assessments of spin-flip time-dependent density functional theory.

Wenjian Liu, Wenjian Liu, Zhendong Li, 2012, The Journal of chemical physics.

A small-core multiconfiguration Dirac–Hartree–Fock-adjusted pseudopotential for Tl – application to TlX (X = F, Cl, Br, I)

Wenjian Liu, H. Stoll, M. Dolg, 2000 .

The Beijing Density Functional (BDF) Program Package: Methodologies and Applications

Fan Wang, Lemin Li, Wenjian Liu, 2003 .

Exact two-component relativistic theory for NMR parameters: general formulation and pilot application.

Wenjian Liu, Yunlong Xiao, Qiming Sun, 2012, The Journal of chemical physics.

Recent Advances in Relativistic Density Functional Methods

Lemin Li, Wenjian Liu, Wenjian Liu, 2004 .

Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals.

Wenjian Liu, Yunlong Xiao, Yong Zhang, 2014, The Journal of chemical physics.

New Experimental NMR Shielding Scales Mapped Relativistically from NSR: Theory and Application.

Wenjian Liu, Yunlong Xiao, Yong Zhang, 2014, Journal of chemical theory and computation.

Big picture of relativistic molecular quantum mechanics

Wenjian Liu, 2016 .

Effective quantum electrodynamics hamiltonians: A tutorial review

Wenjian Liu, 2015 .

The 'big picture' of relativistic molecular quantum mechanics

Wenjian Liu, 2012 .

Handbook of Relativistic Quantum Chemistry

Wenjian Liu, 2016 .

With-Pair Relativistic Hamiltonians

Wenjian Liu, 2016 .

Relativistic Explicit Correlation: Problems and Solutions

Wenjian Liu, Zhendong Li, Sihong Shao, 2015 .

Relativistic time-dependent density functional theories.

Yunlong Xiao, Wenjian Liu, Wenjian Liu, 2018, Chemical Society reviews.

Combining spin-adapted open-shell TD-DFT with spin–orbit coupling

Yunlong Xiao, Bingbing Suo, Wenjian Liu, 2013 .

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.

Wenjian Liu, Wenjian Liu, Zhendong Li, 2011, The Journal of chemical physics.

Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of "From Fragments to Molecule".

Wenjian Liu, Wenjian Liu, Yong Zhang, 2011, Journal of chemical theory and computation.

Time-dependent relativistic density functional study of Yb and YbO

Wenjian Liu, Wenjian Liu, Wenhua Xu, 2009 .

On the Construction of Kramers Paired Double Group Symmetry Functions

Daoling Peng, Wenjian Liu, Wenjian Liu, 2009 .

RELATIVISTIC DENSITY FUNCTIONAL THEORY: THE BDF PROGRAM PACKAGE

Lemin Li, Wenjian Liu, Wenjian Liu, 2004 .

SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons

Mark R. Hoffmann, Wenjian Liu, M. Hoffmann, 2014, Theoretical Chemistry Accounts.

Publisher's Note: "Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches" [J. Chem. Phys. 130, 144102 (2009)].

Wenjian Liu, Yunlong Xiao, Lan Cheng, 2009, Journal of Chemical Physics.

Ab initio pseudopotential and density-functional all-electron study of ionization and excitation energies of actinide atoms.

Wenjian Liu, M. Dolg, W. Küchle, 1998 .

On Relativity, Bonding, and Valence Electron Distribution

Wenjian Liu, W. Schwarz, Shu-Guang Wang, 2002 .

Spectroscopic constants of gold and eka-gold (element 111) diatomic compounds: The importance of spin–orbit coupling

Wenjian Liu, C. Wüllen, 1999 .

Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules.

Wenjian Liu, Jiali Gao, Peng Bao, 2021, The journal of physical chemistry letters.

Theoretical study of the low-lying electronic excited states for molecular aggregates

Wenjian Liu, Qiang Shi, W. Liang, 2013, Science China Chemistry.

SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin-orbit Coupling

Ning Zhang, Wenjian Liu, Yang Guo, 2023, 2307.08219.

Relativistic ab initio and density functional theory calculations on the mercury fluorides: Is HgF4 thermodynamically stable?

Wenjian Liu, R. Franke, M. Dolg, 1999 .

Chlorination versus hydroxylation selectivity mediated by the non-heme iron halogenase WelO5.

Wenjian Liu, Jun Gao, Zikuan Wang, 2020, Physical chemistry chemical physics : PCCP.

Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: linear molecules.

Wenjian Liu, Yunlong Xiao, 2013, Journal of Chemical Physics.

Sublinear scaling quantum chemical methods for magnetic shieldings in large molecules.

Wenjian Liu, Yunlong Xiao, Minghong Yuan, 2019, The Journal of chemical physics.

Perspective: Relativistic Hamiltonians

Wenjian Liu, 2014 .

Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method

Wenjian Liu, B. Suo, P. Cassam-Chenaï, 2015 .

Topological analysis of information-theoretic quantities in density functional theory.

Wenjian Liu, P. Ayers, Shubin Liu, 2023, Journal of Chemical Physics.

Relativistic time-dependent density functional theories.

Wenjian Liu, Yunlong Xiao, 2018, Chemical Society reviews.

Basic Structures of RelativisticWave Functions

Wenjian Liu, Zhendong Li, Sihong Shao, 2017 .