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Wenjian Liu - Publications

Affiliations: 
2001-2018 Peking University, Beijing, Beijing Shi, China 
 2018- Shandong University, Jinan Shi, Shandong Sheng, China 
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61 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2025 Song Y, Zhang N, Lei Y, Guo Y, Liu W. QUEST#4X: An Extension of QUEST#4 for Benchmarking Multireference Wave Function Methods. Journal of Chemical Theory and Computation. PMID 39874298 DOI: 10.1021/acs.jctc.4c01143  0.384
2025 Zhang Y, Lei R, Suo B, Liu W. Accelerating Fock Build via Hybrid Analytical-Numerical Integration. The Journal of Physical Chemistry. A. 129: 1492-1503. PMID 39847025 DOI: 10.1021/acs.jpca.4c07454  0.323
2024 Zhang N, Liu W. Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase. Journal of Chemical Theory and Computation. PMID 39356987 DOI: 10.1021/acs.jctc.4c00967  0.412
2024 Liu W. Comment on "Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory" [J. Chem. Phys. 159, 054105 (2023)]. The Journal of Chemical Physics. 160. PMID 38739035 DOI: 10.1063/5.0174011  0.327
2024 Liu W. Unified construction of relativistic Hamiltonians. The Journal of Chemical Physics. 160. PMID 38415836 DOI: 10.1063/5.0188794  0.32
2024 He X, Li M, Rong C, Zhao D, Liu W, Ayers PW, Liu S. Some Recent Advances in Density-Based Reactivity Theory. The Journal of Physical Chemistry. A. 128: 1183-1196. PMID 38329898 DOI: 10.1021/acs.jpca.3c07997  0.329
2023 Guo Y, Zhang N, Liu W. Correction to SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin-Orbit Coupling. Journal of Chemical Theory and Computation. PMID 38157483 DOI: 10.1021/acs.jctc.3c01312  0.301
2023 Wang X, Wu C, Wang Z, Liu W. When do tripdoublet states fluoresce? A theoretical study of copper(II) porphyrin. Frontiers in Chemistry. 11: 1259016. PMID 38025061 DOI: 10.3389/fchem.2023.1259016  0.391
2023 Guo Y, Zhang N, Liu W. SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin-Orbit Coupling. Journal of Chemical Theory and Computation. PMID 37728243 DOI: 10.1021/acs.jctc.3c00789  0.389
2022 Zhang N, Xiao Y, Liu W. SOiCI and iCISO: combining iterative configuration interaction with spin-orbit coupling in two ways. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 34. PMID 35287124 DOI: 10.1088/1361-648X/ac5db4  0.438
2021 Guo Y, Zhang N, Lei Y, Liu W. iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces. Journal of Chemical Theory and Computation. PMID 34757746 DOI: 10.1021/acs.jctc.1c00781  0.306
2021 Song Y, Guo Y, Lei Y, Zhang N, Liu W. The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking. Topics in Current Chemistry (Cham). 379: 43. PMID 34724123 DOI: 10.1007/s41061-021-00351-9  0.342
2021 Wang Z, Wu C, Liu W. NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings. Accounts of Chemical Research. PMID 34448566 DOI: 10.1021/acs.accounts.1c00312  0.472
2021 Zhao R, Grofe A, Wang Z, Bao P, Chen X, Liu W, Gao J. Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules. The Journal of Physical Chemistry Letters. 7409-7417. PMID 34328742 DOI: 10.1021/acs.jpclett.1c02039  0.515
2020 Wang Z, Li Z, Zhang Y, Liu W. Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory. The Journal of Chemical Physics. 153: 164109. PMID 33138406 DOI: 10.1063/5.0025428  0.649
2020 Eriksen JJ, Anderson TA, Deustua JE, Ghanem K, Hait D, Hoffmann MR, Lee S, Levine DS, Magoulas I, Shen J, Tubman NM, Whaley KB, Xu E, Yao Y, Zhang N, ... ... Liu W, et al. The Ground State Electronic Energy of Benzene. The Journal of Physical Chemistry Letters. 8922-8929. PMID 33022176 DOI: 10.1021/acs.jpclett.0c02621  0.634
2020 Zhang N, Liu W, Hoffmann MR. Iterative Configuration Interaction with Selection. Journal of Chemical Theory and Computation. PMID 32069046 DOI: 10.1021/acs.jctc.9b01200  0.344
2020 Zhang Y, Suo B, Wang Z, Zhang N, Li Z, Lei Y, Zou W, Gao J, Peng D, Pu Z, Xiao Y, Sun Q, Wang F, Ma Y, Wang X, ... ... Liu W, et al. BDF: A relativistic electronic structure program package. The Journal of Chemical Physics. 152: 064113. PMID 32061235 DOI: 10.1063/1.5143173  0.628
2020 Zou W, Guo G, Suo B, Liu W. Analytic energy gradients and Hessians of exact two-component relativistic methods: Efficient implementation and extensive applications. Journal of Chemical Theory and Computation. PMID 31986032 DOI: 10.1021/acs.jctc.9b01120  0.317
2018 Liu W, Xiao Y. Relativistic time-dependent density functional theories. Chemical Society Reviews. PMID 29808872 DOI: 10.1039/c8cs00175h  0.465
2017 Grofe A, Chen X, Liu W, Gao J. Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 28914545 DOI: 10.1021/Acs.Jpclett.7B02202  0.439
2017 Suo B, Shen K, Li Z, Liu W. On the Performance of TD-DFT for Excited States of Open-shell Transition Metal Compounds. The Journal of Physical Chemistry. A. PMID 28475336 DOI: 10.1021/acs.jpca.7b00752  0.639
2017 Cao Z, Li Z, Wang F, Liu W. 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. Physical Chemistry Chemical Physics : Pccp. PMID 28097277 DOI: 10.1039/c6cp07588f  0.604
2016 Li Z, Liu W. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions. Journal of Chemical Theory and Computation. PMID 27159167 DOI: 10.1021/acs.jctc.5b01219  0.669
2016 Zhao R, Zhang Y, Xiao Y, Liu W. Exact two-component relativistic energy band theory and application. The Journal of Chemical Physics. 144: 044105. PMID 26827200 DOI: 10.1063/1.4940140  0.352
2015 Li Z, Liu W. Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions. Journal of Chemical Theory and Computation. PMID 26672389 DOI: 10.1021/acs.jctc.5b01158  0.644
2015 Fan D, Yi Y, Li Z, Liu W, Peng Q, Shuai Z. Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer. The Journal of Physical Chemistry. A. 119: 5233-40. PMID 25402947 DOI: 10.1021/Jp5099409  0.504
2014 Li Z, Suo B, Liu W. First order nonadiabatic coupling matrix elements between excited states: implementation and application at the TD-DFT and pp-TDA levels. The Journal of Chemical Physics. 141: 244105. PMID 25554131 DOI: 10.1063/1.4903986  0.624
2014 Xiao Y, Zhang Y, Liu W. Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals. The Journal of Chemical Physics. 141: 164110. PMID 25362275 DOI: 10.1063/1.4898631  0.394
2014 Li Z, Xiao Y, Liu W. On the spin separation of algebraic two-component relativistic Hamiltonians: molecular properties. The Journal of Chemical Physics. 141: 054111. PMID 25106574 DOI: 10.1063/1.4891567  0.591
2014 Li Z, Li H, Suo B, Liu W. Localization of molecular orbitals: from fragments to molecule. Accounts of Chemical Research. 47: 2758-67. PMID 25019464 DOI: 10.1021/ar500082t  0.553
2014 Li Z, Liu W. First-order nonadiabatic coupling matrix elements between excited states: a Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels. The Journal of Chemical Physics. 141: 014110. PMID 25005280 DOI: 10.1063/1.4885817  0.609
2014 Tamukong PK, Hoffmann MR, Li Z, Liu W. Relativistic GVVPT2 multireference perturbation theory description of the electronic states of Y2 and Tc2. The Journal of Physical Chemistry. A. 118: 1489-501. PMID 24479810 DOI: 10.1021/jp409426n  0.542
2013 Xiao Y, Liu W. Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: linear molecules. The Journal of Chemical Physics. 139: 034113. PMID 23883016 DOI: 10.1063/1.4813594  0.311
2013 Xiao Y, Liu W. Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor. The Journal of Chemical Physics. 138: 134104. PMID 23574205 DOI: 10.1063/1.4797496  0.343
2012 Sun Q, Xiao Y, Liu W. Exact two-component relativistic theory for NMR parameters: general formulation and pilot application. The Journal of Chemical Physics. 137: 174105. PMID 23145715 DOI: 10.1063/1.4764042  0.322
2012 Li Z, Xiao Y, Liu W. On the spin separation of algebraic two-component relativistic Hamiltonians. The Journal of Chemical Physics. 137: 154114. PMID 23083155 DOI: 10.1063/1.4758987  0.585
2012 Li Z, Shao S, Liu W. Relativistic explicit correlation: coalescence conditions and practical suggestions. The Journal of Chemical Physics. 136: 144117. PMID 22502511 DOI: 10.1063/1.3702631  0.496
2012 Li Z, Liu W. Theoretical and numerical assessments of spin-flip time-dependent density functional theory. The Journal of Chemical Physics. 136: 024107. PMID 22260564 DOI: 10.1063/1.3676736  0.639
2012 Mao S, Cheng L, Liu W, Mukherjee D. A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications. The Journal of Chemical Physics. 136: 024106. PMID 22260563 DOI: 10.1063/1.3672085  0.634
2012 Mao S, Cheng L, Liu W, Mukherjee D. A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments. The Journal of Chemical Physics. 136: 024105. PMID 22260562 DOI: 10.1063/1.3672083  0.622
2011 Wu F, Liu W, Zhang Y, Li Z. Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of "From Fragments to Molecule". Journal of Chemical Theory and Computation. 7: 3643-60. PMID 26598260 DOI: 10.1021/ct200225v  0.572
2011 Li Z, Liu W. Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation. The Journal of Chemical Physics. 135: 194106. PMID 22112065 DOI: 10.1063/1.3660688  0.655
2011 Li Z, Liu W, Zhang Y, Suo B. Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application. The Journal of Chemical Physics. 134: 134101. PMID 21476737 DOI: 10.1063/1.3573374  0.658
2010 Li Z, Liu W. Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory. The Journal of Chemical Physics. 133: 064106. PMID 20707560 DOI: 10.1063/1.3463799  0.654
2010 Zhang Y, Xu W, Sun Q, Zou W, Liu W. Excited states of OsO4: a comprehensive time-dependent relativistic density functional theory study. Journal of Computational Chemistry. 31: 532-51. PMID 19530111 DOI: 10.1002/jcc.21344  0.49
2009 Cheng L, Xiao Y, Liu W. Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals. The Journal of Chemical Physics. 131: 244113. PMID 20059060 DOI: 10.1063/1.3283036  0.56
2009 Sun Q, Liu W, Xiao Y, Cheng L. Exact two-component relativistic theory for nuclear magnetic resonance parameters. The Journal of Chemical Physics. 131: 081101. PMID 19725601 DOI: 10.1063/1.3216471  0.508
2009 Cheng L, Xiao Y, Liu W. Publisher's Note: "Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches" [J. Chem. Phys. 130, 144102 (2009)]. The Journal of Chemical Physics. 131: 019902. PMID 19586128 DOI: 10.1063/1.3171932  0.504
2009 Cheng L, Xiao Y, Liu W. Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches. The Journal of Chemical Physics. 130: 144102. PMID 19368424 DOI: 10.1063/1.3110602  0.632
2009 Zou W, Liu W. Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At). Journal of Computational Chemistry. 30: 524-39. PMID 18697187 DOI: 10.1002/jcc.21080  0.336
2007 Peng D, Liu W, Xiao Y, Cheng L. Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule". The Journal of Chemical Physics. 127: 104106. PMID 17867736 DOI: 10.1063/1.2772856  0.549
2007 Xiao Y, Liu W, Cheng L, Peng D. Four-component relativistic theory for nuclear magnetic shielding constants: critical assessments of different approaches. The Journal of Chemical Physics. 126: 214101. PMID 17567184 DOI: 10.1063/1.2736702  0.546
2007 Zou W, Liu W. Theoretical study on the low-lying electronic states of NiH and NiAt. Journal of Computational Chemistry. 28: 2286-98. PMID 17471457 DOI: 10.1002/jcc.20742  0.38
2007 Xiao Y, Peng D, Liu W. Four-component relativistic theory for nuclear magnetic shielding constants: the orbital decomposition approach. The Journal of Chemical Physics. 126: 081101. PMID 17343433 DOI: 10.1063/1.2565724  0.356
2006 Liu W, Peng D. Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory. The Journal of Chemical Physics. 125: 44102. PMID 16942129 DOI: 10.1063/1.2222365  0.363
2006 Zou W, Liu W. Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI. The Journal of Chemical Physics. 124: 154312. PMID 16674231 DOI: 10.1063/1.2187000  0.36
2005 Peng D, Zou W, Liu W. Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation. The Journal of Chemical Physics. 123: 144101. PMID 16238368 DOI: 10.1063/1.2047554  0.426
2005 Gao J, Zou W, Liu W, Xiao Y, Peng D, Song B, Liu C. Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel. The Journal of Chemical Physics. 123: 054102. PMID 16108626 DOI: 10.1063/1.1940609  0.454
2005 Zou W, Liu W. Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+. Journal of Computational Chemistry. 26: 106-13. PMID 15547941 DOI: 10.1002/jcc.20126  0.427
2004 Gao J, Liu W, Song B, Liu C. Time-dependent four-component relativistic density functional theory for excitation energies. The Journal of Chemical Physics. 121: 6658-66. PMID 15473721 DOI: 10.1063/1.1788655  0.43
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