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WanZhen Liang - Publications

Affiliations: 
2003-2012 Chemical Physics University of Science and Technology of China, Hefei Shi, Anhui Sheng, China 
 2012- Chemistry Xiamen University, P.R.C 
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88/139 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
2023 Wang YC, Feng S, Kong Y, Huang X, Liang W, Zhao Y. Electronic Couplings for Singlet Fission Processes Based on the Fragment Particle-Hole Densities. Journal of Chemical Theory and Computation. PMID 37296507 DOI: 10.1021/acs.jctc.3c00243  0.356
2023 Huang X, Pei Z, Liang W. Analytical derivative couplings within the framework of time-dependent density functional theory coupled with conductor-like polarizable continuum model: Formalism, implementation, and applications. The Journal of Chemical Physics. 158: 044122. PMID 36725492 DOI: 10.1063/5.0130617  0.346
2022 Feng S, Zhao Y, Liang W. Substituent Effect on Vibrationally Resolved Absorption Spectra and Exciton Dynamics of Dipyrrolonaphthyridinedione Aggregates. The Journal of Physical Chemistry. A. 126: 6395-6406. PMID 36073236 DOI: 10.1021/acs.jpca.2c03907  0.36
2022 Liang W, Pei Z, Mao Y, Shao Y. Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges. The Journal of Chemical Physics. 156: 210901. PMID 35676148 DOI: 10.1063/5.0088271  0.316
2022 Lin S, Pei Z, Zhang B, Ma H, Liang W. Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD. The Journal of Physical Chemistry. A. PMID 34989581 DOI: 10.1021/acs.jpca.1c08456  0.334
2021 Feng S, Wang YC, Liang W, Zhao Y. Vibrationally Resolved Absorption Spectra and Exciton Dynamics in Zinc Phthalocyanine Aggregates: Effects of Aggregation Lengths and Remote Exciton Transfer. The Journal of Physical Chemistry. A. PMID 33822626 DOI: 10.1021/acs.jpca.1c01271  0.338
2021 Pei Z, Ou Q, Mao Y, Yang J, Lande A, Plasser F, Liang W, Shuai Z, Shao Y. Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies. The Journal of Physical Chemistry Letters. 2712-2720. PMID 33705139 DOI: 10.1021/acs.jpclett.1c00094  0.336
2021 Wang YC, Feng S, Liang W, Zhao Y. Electronic Couplings for Photoinduced Charge Transfer and Excitation Energy Transfer Based on Fragment Particle-Hole Densities. The Journal of Physical Chemistry Letters. 1032-1039. PMID 33470827 DOI: 10.1021/acs.jpclett.0c03514  0.356
2020 Pei Z, Yang J, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations. Physical Chemistry Chemical Physics : Pccp. PMID 33216085 DOI: 10.1039/d0cp04207b  0.311
2020 Feng S, Wang YC, Ke Y, Liang W, Zhao Y. Effect of charge-transfer states on the vibrationally resolved absorption spectra and exciton dynamics in ZnPc aggregates: Simulations from a non-Makovian stochastic Schrödinger equation. The Journal of Chemical Physics. 153: 034116. PMID 32716176 DOI: 10.1063/5.0013935  0.427
2020 Sun J, Ding Z, Yu Y, Liang W. Plasmon-enhanced high order harmonic generation of open-ended finite-sized carbon nanotubes: The effects of incident field's intensity and frequency and the interference between the incident and scattered fields. The Journal of Chemical Physics. 152: 224708. PMID 32534528 DOI: 10.1063/5.0009549  0.359
2020 Zhang B, Liang W. The vibronic absorption spectra and exciton dynamics of plasmon-exciton hybrid systems in the regimes ranged from Fano antiresonance to Rabi-like splitting. The Journal of Chemical Physics. 152: 014102. PMID 31914739 DOI: 10.1063/1.5128848  0.309
2019 Zhang B, Zhao Y, Liang W. Collaborative effect of plasmon-induced resonance energy and electron transfer on the interfacial electron injection dynamics of dye-sensitized solar cell. The Journal of Chemical Physics. 151: 044702. PMID 31370537 DOI: 10.1063/1.5111601  0.358
2018 Chen F, Zhao X, Liang W. One- and two-photon absorption spectra of the yellow fluorescent protein citrine: effects of intramolecular electron-vibrational coupling and intermolecular interactions Molecular Physics. 116: 885-897. DOI: 10.1080/00268976.2018.1426130  0.408
2017 Shi B, Gao F, Liang W. Corrigendum to “A simplified approach for the coupling of excitation energy transfer” [Chem. Phys. 394 (1) (2012) 56–63] Chemical Physics. 487: 1-5. DOI: 10.1016/J.Chemphys.2012.03.014  0.35
2016 Chen F, Zeng Q, Zhuang W, Liang W. Characterizing the Structures, Spectra and Energy Landscapes Involved in Excited-state Proton Transfer Process of Red Fluorescent Protein LSSmKate1. The Journal of Physical Chemistry. B. PMID 27581731 DOI: 10.1021/Acs.Jpcb.6B04708  0.469
2016 Zhang L, Ju MG, Liang W. The effect of moisture on the structures and properties of lead halide perovskites: a first-principles theoretical investigation. Physical Chemistry Chemical Physics : Pccp. PMID 27499005 DOI: 10.1039/C6Cp01994C  0.406
2016 Zang H, Ke Y, Zhao Y, Liang W. Effects of Charge Transfer State and Exciton Migration on Singlet Fission Dynamics in Organic Aggregates Journal of Physical Chemistry C. 120: 13351-13359. DOI: 10.1021/Acs.Jpcc.6B02943  0.38
2016 Wang Z, Ju M, Liang W. Electronic excitation and injection of Ru-N3 dye anchored to TiO 2 surface Computational and Theoretical Chemistry. 1097: 8-14. DOI: 10.1016/J.Comptc.2016.10.006  0.447
2016 Zhang L, Ju MG, Liang WZ. Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1893-X  0.353
2015 Sun G, Zhao Y, Liang W. Aggregation-Induced Emission Mechanism of Dimethoxy-Tetraphenylethylene in Water Solution: Molecular Dynamics and QM/MM Investigations. Journal of Chemical Theory and Computation. 11: 2257-67. PMID 26574424 DOI: 10.1021/Ct5009312  0.307
2015 Ye C, Zhao Y, Liang W. Resonance Raman spectra of organic molecules absorbed on inorganic semiconducting surfaces: Contribution from both localized intramolecular excitation and intermolecular charge transfer excitation. The Journal of Chemical Physics. 143: 154105. PMID 26493895 DOI: 10.1063/1.4933374  0.422
2015 Zeng Q, Liang W. Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation. The Journal of Chemical Physics. 143: 134104. PMID 26450289 DOI: 10.1063/1.4931734  0.463
2015 Sun GX, Ju MG, Zang H, Zhao Y, Liang W. Mechanisms of large Stokes shift and aggregation-enhanced emission of osmapentalyne cations in solution: combined MD simulations and QM/MM calculations. Physical Chemistry Chemical Physics : Pccp. 17: 24438-45. PMID 26339695 DOI: 10.1039/C5Cp03800F  0.334
2015 Ju MG, Sun G, Zhao Y, Liang W. A computational view of the change in the geometric and electronic properties of perovskites caused by the partial substitution of Pb by Sn. Physical Chemistry Chemical Physics : Pccp. 17: 17679-87. PMID 26081196 DOI: 10.1039/C5Cp01991E  0.394
2015 Sun J, Li G, Liang W. How does the plasmonic enhancement of molecular absorption depend on the energy gap between molecular excitation and plasmon modes: a mixed TDDFT/FDTD investigation. Physical Chemistry Chemical Physics : Pccp. 17: 16835-45. PMID 26058430 DOI: 10.1039/C5Cp00846H  0.407
2015 Liu L, Chen D, Ma H, Liang W. Spectral Characteristics of Chemical Enhancement on SERS of Benzene-like Derivatives: Franck–Condon and Herzberg–Teller Contributions Journal of Physical Chemistry C. 119: 27609-27619. DOI: 10.1021/Acs.Jpcc.5B05910  0.383
2015 Zhang T, Ma H, Niu Y, Li W, Wang D, Peng Q, Shuai Z, Liang W. Spectroscopic Signature of the Aggregation-Induced Emission Phenomena Caused by Restricted Nonradiative Decay: A Theoretical Proposal Journal of Physical Chemistry C. 119: 5040-5047. DOI: 10.1021/Acs.Jpcc.5B01323  0.327
2015 Liang W, Ma H, Zang H, Ye C. Generalized time‐dependent approaches to vibrationally resolved electronic and Raman spectra: Theory and applications International Journal of Quantum Chemistry. 115: 550-563. DOI: 10.1002/Qua.24824  0.475
2014 Ju MG, Sun G, Wang J, Meng Q, Liang W. Origin of high photocatalytic properties in the mixed-phase TiO2: a first-principles theoretical study. Acs Applied Materials & Interfaces. 6: 12885-92. PMID 24964379 DOI: 10.1021/Am502830M  0.386
2014 Han L, Zhong X, Liang W, Zhao Y. Energy relaxation and separation of a hot electron-hole pair in organic aggregates from a time-dependent wavepacket diffusion method. The Journal of Chemical Physics. 140: 214107. PMID 24907990 DOI: 10.1063/1.4879955  0.404
2014 Zeng Q, Liu J, Liang W. Molecular properties of excited electronic state: formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics. The Journal of Chemical Physics. 140: 18A506. PMID 24832314 DOI: 10.1063/1.4863563  0.476
2014 Ma H, Zhao Y, Liang W. Assessment of mode-mixing and Herzberg-Teller effects on two-photon absorption and resonance hyper-Raman spectra from a time-dependent approach. The Journal of Chemical Physics. 140: 094107. PMID 24606353 DOI: 10.1063/1.4867273  0.422
2013 Liu J, Liang W. Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model. The Journal of Chemical Physics. 138: 024101. PMID 23320662 DOI: 10.1063/1.4773397  0.463
2013 Ju MG, Liang WZ. Computational insight on the working principles of zinc porphyrin dye-sensitized solar cells Journal of Physical Chemistry C. 117: 14899-14911. DOI: 10.1021/Jp3125445  0.418
2013 Liang W, Wu W. Theory and algorithms for the excited states of large molecules and molecular aggregates Science China-Chemistry. 56: 1267-1270. DOI: 10.1007/S11426-013-4907-8  0.468
2013 Shuai Z, Liu W, Liang W, Shi Q, Chen H. Theoretical study of the low-lying electronic excited states for molecular aggregates Science China Chemistry. 56: 1258-1262. DOI: 10.1007/S11426-013-4906-9  0.462
2012 Ma H, Liu J, Liang W. Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg-Teller Effects: Formalism and Its Realistic Applications. Journal of Chemical Theory and Computation. 8: 4474-82. PMID 26605607 DOI: 10.1021/Ct300640C  0.457
2012 Song J, Gao F, Cui RZ, Shuang F, Liang W, Huang X, Zhuang W. Investigating the structural origin of trpzip2 temperature dependent unfolding fluorescence line shape based on a Markov state model simulation. The Journal of Physical Chemistry. B. 116: 12669-76. PMID 22994891 DOI: 10.1021/Jp304714Q  0.341
2012 Zhao Y, Liang W. Charge transfer in organic molecules for solar cells: theoretical perspective. Chemical Society Reviews. 41: 1075-87. PMID 22105355 DOI: 10.1039/C1Cs15207F  0.399
2012 Si Y, Liang W, Zhao Y. Theoretical prediction of triplet-triplet energy transfer rates in a benzophenone-fluorene-naphthalene system Journal of Physical Chemistry C. 116: 12499-12507. DOI: 10.1021/Jp303705D  0.34
2012 Shi B, Gao F, Liang W. A simplified approach for the coupling of excitation energy transfer Chemical Physics. 394: 56-63. DOI: 10.1016/J.Chemphys.2011.12.014  0.423
2011 Liu J, Liang W. Analytical approach for the excited-state Hessian in time-dependent density functional theory: formalism, implementation, and performance. The Journal of Chemical Physics. 135: 184111. PMID 22088056 DOI: 10.1063/1.3659312  0.404
2011 Zhao Y, Liang W. Theoretical investigation of resonance Raman scattering of dye molecules absorbed on semiconductor surfaces. The Journal of Chemical Physics. 135: 044108. PMID 21806091 DOI: 10.1063/1.3615057  0.432
2011 Liu J, Liang W. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation. The Journal of Chemical Physics. 135: 014113. PMID 21744894 DOI: 10.1063/1.3605504  0.453
2011 Gao F, Zhao Y, Liang W. Vibronic spectra of perylene bisimide oligomers: effects of intermolecular charge-transfer excitation and conformational flexibility. The Journal of Physical Chemistry. B. 115: 2699-708. PMID 21384839 DOI: 10.1021/Jp107449V  0.3
2011 Liu J, Liang WZ. Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory. The Journal of Chemical Physics. 134: 044114. PMID 21280694 DOI: 10.1063/1.3548063  0.351
2011 Song J, Gao F, Liang W. How does the nonlocal HF exchange influence the electron excitation of Bacteriochlorophyll and its assembly Computational and Theoretical Chemistry. 965: 53-59. DOI: 10.1016/J.Comptc.2011.01.026  0.447
2011 Zhang W, Zhao Y, Liang W. Theoretical investigation of the non-Condon effect on electron transfer: Application to organic semiconductor Science China-Chemistry. 54: 707-714. DOI: 10.1007/S11426-011-4255-5  0.381
2010 Song J, Gao F, Shi B, Liang W. Identification of the mechanism of enhanced exciton interaction in rigidly linked naphthalene dimers. Physical Chemistry Chemical Physics : Pccp. 12: 13070-5. PMID 20820474 DOI: 10.1039/C003944F  0.468
2010 Zhang W, Liang W, Zhao Y. Non-Condon effect on charge transport in dithiophene-tetrathiafulvalene crystal. The Journal of Chemical Physics. 133: 024501. PMID 20632757 DOI: 10.1063/1.3456545  0.402
2010 Guo Z, Habenicht BF, Liang WZ, Prezhdo OV. Ab initio study of phonon-induced dephasing of plasmon excitations in silver quantum dots Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.125415  0.418
2010 Liu Y, Liang W, Sang X, Huo Y, Sze-to L, Yung K, Liu X. Syntheses, characterizations and theoretical calculations of rhodium(III) 1,2-naphthoquinone-1-oxime complexes Inorganica Chimica Acta. 363: 949-956. DOI: 10.1016/J.Ica.2009.12.033  0.34
2010 Zhao Y, Liang W. Semiclassical treatments of electron transfer rate from weak to strong electronic coupling regime Frontiers of Chemistry in China. 5: 423-434. DOI: 10.1007/S11458-010-0219-0  0.372
2010 Liu J, Guo Z, Sun J, Liang W. Theoretical studies on electronic spectroscopy and dynamics with the real-time time-dependent density functional theory Frontiers of Chemistry in China. 5: 11-28. DOI: 10.1007/S11458-009-0205-6  0.387
2010 Gao F, Liang W, Zhao Y. Theoretical studies of vibrationally resolved absorption and emission spectra: From a single chromophore to multichromophoric oligomers/aggregates Science China-Chemistry. 53: 297-309. DOI: 10.1007/S11426-010-0075-2  0.395
2009 Pan F, Gao F, Liang W, Zhao Y. Nature of low-lying excited states in H-aggregated perylene bisimide dyes: results of TD-LRC-DFT and the mixed exciton model. The Journal of Physical Chemistry. B. 113: 14581-7. PMID 19863136 DOI: 10.1021/Jp9061972  0.301
2009 Zhao Y, Liang W. Non-Condon nature of fluctuating bridges on nonadiabatic electron transfer: analytical interpretation. The Journal of Chemical Physics. 130: 034111. PMID 19173514 DOI: 10.1063/1.3063095  0.394
2009 Sun J, Zhao Y, Liang W. Self-trapping of polarons with off-diagonal coupling Physical Review B. 79: 155112. DOI: 10.1103/Physrevb.79.155112  0.333
2008 Sun J, Liu J, Liang W, Zhao Y. Real-time propagation of the reduced one-electron density matrix in atom-centered orbitals: application to multielectron dynamics of carbon clusters C(n) in the strong laser pulses. The Journal of Physical Chemistry. A. 112: 10442-7. PMID 18821742 DOI: 10.1021/Jp804408A  0.35
2008 Zhang W, Zhu W, Liang W, Zhao Y, Nelsen SF. Ab initio calculations on the intramolecular electron transfer rates of a bis(hydrazine) radical cation. The Journal of Physical Chemistry. B. 112: 11079-86. PMID 18683973 DOI: 10.1021/Jp8036507  0.395
2008 Guo Z, Liang W, Zhao Y, Chen G. Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters Journal of Physical Chemistry C. 112: 16655-16662. DOI: 10.1021/Jp802007H  0.343
2008 Zhang C, Liang W, Chen H, Chen Y, Wei Z, Wu Y. Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine Journal of Molecular Structure-Theochem. 862: 98-104. DOI: 10.1016/J.Theochem.2008.04.035  0.452
2007 Sun J, Song J, Zhao Y, Liang W. Real-time propagation of the reduced one-electron density matrix in atom-centered Gaussian orbitals: application to absorption spectra of silicon clusters. Journal of Chemical Physics. 127: 234107-234107. PMID 18154375 DOI: 10.1063/1.2805396  0.378
2007 Gao F, Zhao Y, Liang W. Theoretical studies toward understanding the excited state dynamics of a bichromophoric molecule. The Journal of Chemical Physics. 126: 224509. PMID 17581065 DOI: 10.1063/1.2741559  0.458
2007 Zhao Y, Han M, Liang W, Nakamura H. Semiclassical treatment of thermally activated electron transfer in the inverted region under the fast dielectric relaxation. The Journal of Physical Chemistry. A. 111: 2047-53. PMID 17311366 DOI: 10.1021/Jp066565K  0.422
2007 Han M, Zhao Y, Liang W. Theoretical study on the excited states of rotational isomers of pyridinecarboxaldehyde vapors Journal of Molecular Structure-Theochem. 819: 13-20. DOI: 10.1016/J.Theochem.2007.05.020  0.414
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Liang W, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.407
2006 Zhao Y, Liang W, Nakamura H. Semiclassical treatment of thermally activated electron transfer in the intermediate to strong electronic coupling regime under the fast dielectric relaxation. The Journal of Physical Chemistry. A. 110: 8204-12. PMID 16805508 DOI: 10.1021/Jp061513G  0.43
2006 Liang W, Zhao Y, Sun J, Song J, Hu S, Yang J. Electronic excitation of polyfluorenes: a theoretical study. The Journal of Physical Chemistry. B. 110: 9908-15. PMID 16706446 DOI: 10.1021/Jp0572481  0.425
2006 Zhao Y, Li X, Zheng Z, Liang W. Semiclassical calculation of nonadiabatic thermal rate constants: application to condensed phase reactions. The Journal of Chemical Physics. 124: 114508. PMID 16555902 DOI: 10.1063/1.2178323  0.359
2006 Liang W, Sun J, Yang J. Electronic Structures and Optical Properties of Fullerene and Organic Molecule Nanotube Peapods Journal of Computational and Theoretical Nanoscience. 3: 843-851. DOI: 10.1166/Jctn.2006.026  0.335
2006 Zhao Y, Liang W. Quantum Kramers-like theory of the electron-transfer rate from weak-to-strong electronic coupling regions Physical Review a - Atomic, Molecular, and Optical Physics. 74. DOI: 10.1103/Physreva.74.032706  0.376
2006 Song J, Liang WZ, Zhao Y, Yang J. Conformational flexibility and its effect on the vibrationally resolved absorption and fluorescence spectra of oligofluorenes Applied Physics Letters. 89: 071917. DOI: 10.1063/1.2337530  0.379
2005 Liang W, Zhao Y, Head-Gordon M. An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis. The Journal of Chemical Physics. 123: 194106. PMID 16321075 DOI: 10.1063/1.2114847  0.366
2005 Liang W, Yang J, Sun J. Controllable p and n doping of single-walled carbon nanotubes by encapsulation of organic molecules and fullerene: A theoretical investigation Applied Physics Letters. 86: 223113. DOI: 10.1063/1.1941476  0.377
2005 Sun J, Liang W, Yang J, Gao J. A comparative investigation on electronic structures and optical properties of C60 polymers, periodic fulleriods and carbon nanotubes Journal of Molecular Structure-Theochem. 755: 105-111. DOI: 10.1016/J.Theochem.2005.07.030  0.371
2004 Subotnik JE, Shao Y, Liang W, Head-Gordon M. An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals. The Journal of Chemical Physics. 121: 9220-9. PMID 15538842 DOI: 10.1063/1.1790971  0.318
2004 Liang W, Head-Gordon M. An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations. The Journal of Chemical Physics. 120: 10379-84. PMID 15268065 DOI: 10.1063/1.1729870  0.358
2003 Liang WZ, Saravanan C, Shao Y, Baer R, Bell AT, Head-Gordon M. Improved Fermi operator expansion methods for fast electronic structure calculations Journal of Chemical Physics. 119: 4117-4125. DOI: 10.1063/1.1590632  0.332
2002 Liang W, Chen G, Li Z, Tang Z. Absorption spectra and chirality of single-walled 4 Å carbon nanotubes Applied Physics Letters. 80: 3415-3417. DOI: 10.1063/1.1478155  0.336
2002 Liang W, Shao Y, Ochsenfeld C, Bell AT, Head-Gordon M. Fast evaluation of a linear number of local exchange matrices Chemical Physics Letters. 358: 43-50. DOI: 10.1016/S0009-2614(02)00559-6  0.325
2000 Chen G, Yokojima S, Liang W, Wang X. Localized-density-matrix method and its application to nanomaterials Pure and Applied Chemistry. 72: 281-291. DOI: 10.1351/Pac200072010281  0.411
2000 Liang W, Yokojima S, Chen G. Localized-density-matrix method and nonlinear optical response Journal of Chemical Physics. 113: 1403-1408. DOI: 10.1063/1.481930  0.381
2000 Liang W, Yokojima S, Zhou D, Chen G. Localized-Density-Matrix Method and Its Application to Carbon Nanotubes Journal of Physical Chemistry A. 104: 2445-2453. DOI: 10.1021/Jp990818A  0.351
2000 Liang W, Wang XJ, Yokojima aS, Chen G. Electronic Structures and Optical Properties of Open and Capped Carbon Nanotubes Journal of the American Chemical Society. 122: 11129-11137. DOI: 10.1021/Ja000469U  0.358
1999 Liang W, Yokojima S, Chen G. Generalized linear-scaling localized-density-matrix method Journal of Chemical Physics. 110: 1844-1855. DOI: 10.1063/1.477872  0.411
1999 Su Z, Liang W, Chen G. Ground-state reduced density matrices, effective Hamiltonians, and optical properties of Schiff bases of retinal Chemical Physics. 247: 185-192. DOI: 10.1016/S0301-0104(99)00194-9  0.401
Low-probability matches (unlikely to be authored by this person)
2017 Zang H, Zhao Y, Liang W. Quantum Interference in Singlet Fission: J- and H-Aggregate Behavior. The Journal of Physical Chemistry Letters. PMID 28960999 DOI: 10.1021/acs.jpclett.7b01996  0.296
2017 Tu C, Liang W. NB-Type Electronic Asymmetric Compounds as Potential Blue-Color TADF Emitters: Steric Hindrance, Substitution Effect, and Electronic Characteristics. Acs Omega. 2: 3098-3109. PMID 31457642 DOI: 10.1021/acsomega.7b00514  0.293
2012 Ma H, Gao F, Liang W. Plasmon Resonance of Isolated Gold Hollow Nanoparticles and Nanoparticle Pairs: Insights from Electronic Structure Calculations Journal of Physical Chemistry C. 116: 1755-1763. DOI: 10.1021/Jp2094092  0.288
2007 Sun J, Guo Z, Liang W. Harmonic generation of open-ended and capped carbon nanotubes investigated by time-dependent Hartree-Fock theory Physical Review B. 75: 195438. DOI: 10.1103/Physrevb.75.195438  0.285
2004 Liang W, Bell AT, Head-Gordon M, Chakraborty AK. Density Functional Theory Investigations of the Direct Oxidation of Methane on an Fe-Exchanged Zeolite The Journal of Physical Chemistry B. 108: 4362-4368. DOI: 10.1021/Jp030929G  0.283
2003 Peters B, Liang W, Bell AT, Chakraborty A. Biasing a transition state search to locate multiple reaction pathways The Journal of Chemical Physics. 118: 9533-9541. DOI: 10.1063/1.1569906  0.283
2009 Gao F, Liang WZ, Zhao Y. Vibrationally resolved absorption and emission spectra of rubrene multichromophores: temperature and aggregation effects. The Journal of Physical Chemistry. A. 113: 12847-56. PMID 19821592 DOI: 10.1021/jp904105p  0.277
2020 Tao Y, Pei Z, Bellonzi N, Mao Y, Zou Z, Liang W, Yang Z, Shao Y. Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation. International Journal of Quantum Chemistry. 120. PMID 32773885 DOI: 10.1002/Qua.26123  0.276
2022 Pei Z, Mao Y, Shao Y, Liang W. Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles. The Journal of Chemical Physics. 157: 164110. PMID 36319412 DOI: 10.1063/5.0118205  0.27
2022 Lin S, Pei Z, Zhang B, Ma H, Liang W. Correction to "Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQA". The Journal of Physical Chemistry. A. PMID 35589400 DOI: 10.1021/acs.jpca.2c03179  0.27
2022 Zhang B, Li A, Lin J, Liang W. Exploring the photocatalytic properties and carrier dynamics of 2D Janus XMMX' (X = S, Se; M = Ga, In; and X' = Te) materials. Physical Chemistry Chemical Physics : Pccp. PMID 36128932 DOI: 10.1039/d2cp03222h  0.265
2021 Li A, Liu Q, Chu W, Liang W, Prezhdo OV. Why Hybrid Tin-Based Perovskites Simultaneously Improve the Structural Stability and Charge Carriers' Lifetime: Ab Initio Quantum Dynamics. Acs Applied Materials & Interfaces. PMID 33793206 DOI: 10.1021/acsami.1c03145  0.262
2008 Zhang W, Zhu W, Liang W, Zhao Y, Nelsen SF. Ab initio calculations on the intramolecular electron transfer rates of a bis(hydrazine) radical cation Journal of Physical Chemistry B. 112: 11079-11086. DOI: 10.1021/jp8036507  0.261
2008 SUN J, LIANG W, LIU Y. THEORETICAL STUDIES ON THE LASER-DRIVEN MANY-ELECTRON DYNAMICS OF FINITE-SIZE BORON-NITRIDE NANOTUBES Journal of Theoretical and Computational Chemistry. 7: 579-593. DOI: 10.1142/S0219633608003976  0.26
2022 Feng S, Wang YC, Liang W, Zhao Y. Vibrationally resolved absorption spectra and ultrafast exciton dynamics in α-phase and β-phase zinc phthalocyanine aggregates. Physical Chemistry Chemical Physics : Pccp. PMID 35043813 DOI: 10.1039/d1cp03600a  0.255
2020 Zhang P, Jin W, Liang W. Unveiling the effect of electron tunneling on the plasmonic resonance of closely spaced gold particles. Physical Chemistry Chemical Physics : Pccp. PMID 31898697 DOI: 10.1039/c9cp05808g  0.248
2021 Sun J, Ding Z, Yu Y, Liang W. Nonlinear features of Fano resonance: a QM/EM study. Physical Chemistry Chemical Physics : Pccp. PMID 34318831 DOI: 10.1039/d1cp02459k  0.248
2004 Liang W, Baer R, Saravanan C, Shao Y, Bell AT, Head-Gordon M. Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials Journal of Computational Physics. 194: 575-587. DOI: 10.1016/J.Jcp.2003.08.027  0.243
2018 Zhu Z, Zhao Y, Liang W. Singlet/triplet exciton dissociation and charge recombination in donor-acceptor ThQs-C /PDIxCN complexes. Journal of Computational Chemistry. PMID 30549071 DOI: 10.1002/jcc.25560  0.242
2020 Shang H, Liang W, Zhang Y, Yang J. Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory Computer Physics Communications. 107613. DOI: 10.1016/J.Cpc.2020.107613  0.241
2021 Huang J, Zhao X, Huang X, Liang W. Understanding the mechanism of plasmon-driven water splitting: hot electron injection and a near field enhancement effect. Physical Chemistry Chemical Physics : Pccp. PMID 34757361 DOI: 10.1039/d1cp03509f  0.24
2021 Wang L, Cai W, Sun J, Wu Y, Zhang B, Tian X, Guo S, Liang W, Fu H, Yao J. H-Type-like Aggregation-Accelerated Singlet Fission Process in Dipyrrolonaphthyridinedione Thin Film: The Role of Charge Transfer/Excimer Mixed Intermediate State. The Journal of Physical Chemistry Letters. 12276-12282. PMID 34931841 DOI: 10.1021/acs.jpclett.1c03265  0.236
2017 Zhang J, Zhu C, Liang W. Benchmarking calculations of spectral densities for the diagonal and nondiagonal exciton-phonon coupling of tetracene crystal Chemical Physics Letters. 681: 7-15. DOI: 10.1016/J.CPLETT.2017.05.021  0.227
2013 Chen D, Liu J, Ma H, Zeng Q, Liang W. Analytical derivative techniques for TDDFT excited-state properties: Theory and application Science China Chemistry. 57: 48-57. DOI: 10.1007/s11426-013-5006-6  0.226
2020 Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Physical Chemistry Chemical Physics : Pccp. PMID 33170198 DOI: 10.1039/d0cp04206d  0.222
2015 Jin S, Wang X, Ju M, Shen S, Liang W, Zhao Y, Feng Z, Playford HY, Walton RI, Li C. Effect of Phase Junction Structure on the Photocatalytic Performance in Overall Water Splitting: Ga2O3 Photocatalyst as an Example Journal of Physical Chemistry C. 119: 18221-18228. DOI: 10.1021/Acs.Jpcc.5B04092  0.212
2007 Xiang HJ, Li Z, Liang WZ, Yang J, Hou JG, Zhu Q. Linear scaling calculation of maximally localized Wannier functions with atomic basis set. The Journal of Chemical Physics. 124: 234108. PMID 16821908 DOI: 10.1063/1.2207622  0.21
2007 Xiang HJ, Liang WZ, Yang J, Hou JG, Zhu Q. Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes. The Journal of Chemical Physics. 123: 124105. PMID 16392473 DOI: 10.1063/1.2034448  0.209
2003 Liang W, Yokojima S, Chen G. Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule Chemical Physics. 289: 175-189. DOI: 10.1016/S0301-0104(03)00019-3  0.206
2023 Wang YC, Feng S, Liang W, Zhao Y. Comment on "A posteriori localization of many-body excited states through simultaneous diagonalization". Journal of Computational Chemistry. PMID 37452599 DOI: 10.1002/jcc.27188  0.206
2020 Liu Q, Ju MG, Liang W. Potassium doping-induced variations in the structures and photoelectric properties of a MAPbI perovskite and a MAPbI/TiO junction. Physical Chemistry Chemical Physics : Pccp. 22: 20553-20561. PMID 32966444 DOI: 10.1039/d0cp03630g  0.197
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Liang W, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.197
2007 Han Y, Fei Z, Sun M, Bo Z, Liang W. Unusual Aggregation of Nanosized Six‐Arm Star Oligofluorenes Macromolecular Rapid Communications. 28: 1017-1023. DOI: 10.1002/Marc.200700012  0.196
2023 Chen S, Feng S, Markvoort AJ, Zhang C, Zhou E, Liang W, Zhang HJ, Jiang YB, Lin J. Unequal Perylene Diimide Twins in a Quadruple Assembly. Angewandte Chemie (International Ed. in English). 62: e202300786. PMID 36792541 DOI: 10.1002/anie.202300786  0.189
2021 Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Physical Chemistry Chemical Physics : Pccp. 23: 8936. PMID 33876053 DOI: 10.1039/d1cp90057a  0.185
2013 Sun C, Liu J, Liang W, Zhao Y. Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect Chinese Journal of Chemical Physics. 26: 617-626. DOI: 10.1063/1674-0068/26/06/617-626  0.183
2019 Ju M, Dai J, Ma L, Zhou Y, Liang W, Zeng XC. Lead-free low-dimensional tin halide perovskites with functional organic spacers: breaking the charge-transport bottleneck Journal of Materials Chemistry A. 7: 16742-16747. DOI: 10.1039/C9Ta04486H  0.174
2018 Zhang L, Liang W. Atomically Thin p-n/p-n Nanodevices by Surface Charge Transfer Doping of Arsenene/Antimonene Heterostructures. Acs Applied Materials & Interfaces. PMID 29939005 DOI: 10.1021/acsami.8b06563  0.171
2016 Ye CX, Ma HL, Liang WZ. Two-photon absorption properties of chromophores of a few fluorescent proteins: A theoretical investigation Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica. 32: 301-312. DOI: 10.3866/PKU.WHXB201512112  0.154
2019 Liu Q, Liang W. Structure and property tunability in monolayer halide lead-free double hybrid perovskites: effects of Rashba and biaxial strain Journal of Materials Chemistry A. 7: 11487-11496. DOI: 10.1039/C9TA01647C  0.15
2022 Lan Z, Liang W. Amplitude Reordering Accelerates the Adaptive Variational Quantum Eigensolver Algorithms. Journal of Chemical Theory and Computation. 18: 5267-5275. PMID 35971280 DOI: 10.1021/acs.jctc.2c00403  0.147
2014 Ju MG, Wang X, Liang W, Zhao Y, Li C. Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: Mixed-phase junctions Journal of Materials Chemistry A. 2: 17005-17014. DOI: 10.1039/c4ta03193h  0.135
2021 Zhang B, Zhao Y, Liang W. Joint Effects of Exciton–Exciton and Exciton–Photon Couplings on the Singlet Fission Dynamics in Organic Aggregates The Journal of Physical Chemistry C. 125: 1654-1664. DOI: 10.1021/ACS.JPCC.0C08185  0.128
2017 Zhang L, Liang W. How the Structures and Properties of 2D Layered Perovskites MAPbI3 and CsPbI3 Vary with the Number of Layers. The Journal of Physical Chemistry Letters. PMID 28301159 DOI: 10.1021/acs.jpclett.6b03005  0.123
2023 Fang W, Feng S, Jiang Z, Liang W, Li P, Wang B. Understanding the Key Roles of pH Buffer in Accelerating Lignin Degradation by Lignin Peroxidase. Jacs Au. 3: 536-549. PMID 36873691 DOI: 10.1021/jacsau.2c00649  0.116
2018 Tu C, Liang W. Benzazasiline combined with triphenylborane-based cores for constructing deep-blue donor-acceptor-donor TADF emitters Organic Electronics. 57: 74-81. DOI: 10.1016/J.ORGEL.2018.02.035  0.115
2020 Liu Q, Liang W. How the Structures and Properties of Pristine and Anion Vacancy Defective Organic-Inorganic Hybrid Double Perovskites MAAgIn(BrI) Vary with Br Content . The Journal of Physical Chemistry Letters. 10315-10322. PMID 33227194 DOI: 10.1021/acs.jpclett.0c03137  0.109
2019 Tao Y, Pei Z, Bellonzi N, Mao Y, Zou Z, Liang W, Yang Z, Shao Y. Constructing spin‐adiabatic states for the modeling of spin‐crossing reactions. I. A shared‐orbital implementation International Journal of Quantum Chemistry. 120. DOI: 10.1002/qua.26123  0.108
2017 Zhu Z, Zang H, Zhao Y, Liang W. Charge Carrier Mobilities and Singlet Fission Dynamics in Thienoquinoidal Compounds The Journal of Physical Chemistry C. 121: 22587-22596. DOI: 10.1021/ACS.JPCC.7B03573  0.108
2019 Yan X, Zou K, Cao J, Li X, Zhao Z, Li Z, Wu A, Liang W, Mo Y, Jiang Y. Single-handed supramolecular double helix of homochiral bis(N-amidothiourea) supported by double crossed C-I···S halogen bonds. Nature Communications. 10: 3610. PMID 31399581 DOI: 10.1038/s41467-019-11539-5  0.092
2017 Zhang L, Li H, Liu Q, Ye M, Zheng L, Fan X, Liang W. Theoretical studies on the switching behavior of dithienylethene-containing platinum(II) complexes Journal of Organometallic Chemistry. 846: 230-235. DOI: 10.1016/J.JORGANCHEM.2017.06.022  0.04
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