Zesheng Li

发表

Direct dynamic study on the hydrogen abstraction reaction C2(3Πu)+H2→C2H+H

X. Zhang, Y. Ding, Zesheng Li, 2000 .

AtMRP2, an Arabidopsis ATP Binding Cassette Transporter Able to Transport Glutathione S-Conjugates and Chlorophyll Catabolites: Functional Comparisons with AtMRP1

P. A. Rea, Zesheng Li, E. Martinoia, 1998, Plant Cell.

Theoretical Study of Non-Fullerene Acceptors Using End-Capped Groups with Different Electron-Withdrawing Abilities toward Efficient Organic Solar Cells.

Zesheng Li, Jie Yang, Wei-Lu Ding, 2022, The journal of physical chemistry letters.

On geminals and symplectic bases in quantum chemistry

Zesheng Li, Xuri Huang, Chia-Chung Sun, 1997 .

A peri-Xanthenoxanthene Centered Columnar-Stacking Organic Semiconductor for Efficient, Photothermally Stable Perovskite Solar Cells.

Zesheng Li, Yang Li, S. Zakeeruddin, 2018, Chemistry.

Theoretical study and rate constant calculations for the reactions of SiHX3 with CF3 and CH3 radicals (X = F, Cl)

Zesheng Li, Ping Liu, Jing-yao Liu, 2013, Journal of Molecular Modeling.

Theoretical study on the reactions of trimethylsilane with chlorine and bromine atoms

Zesheng Li, Y. Zhang, Jing-yao Liu, 2011 .

A dual-level direct dynamics study on the hydrogen-abstraction reactions of C2Hn+2Cl3-n + HBr with n = 1,2

Zesheng Li, Chia-Chung Sun, Hong-Qing He, 2008 .

Computational Studies on the Mechanisms and Dynamics of OH Reactions with CHF2CHFOCF3 and CHF2CH2OCF3.

Zesheng Li, Jing-yao Liu, Lei Yang, 2008, Journal of chemical theory and computation.

Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms

Zesheng Li, Jing-yao Liu, Su-Qin Wan, 2008 .

Ab initio direct dynamics studies on the hydrogen abstraction reactions of CF2H2 and CF3H with F atom

Zesheng Li, Jing-yao Liu, Li Wang, 2008 .

On the kinetic mechanism of CHF2CHF2 and CHF2CF3 with X atoms (X = F, Cl) reactions

Zesheng Li, Jing-yao Liu, Ying Wang, 2007 .

Direct ab initio dynamics calculations of the rate constants for the reaction of CHF2CF2OCH3 with Cl

Zesheng Li, Hong-Qing He, Jing-yao Liu, 2007 .

Theoretical studies and rate constant calculations of the reactions C2F5CHO with OH radicals and Cl atoms

Zesheng Li, Jing-yao Liu, Lei Yang, 2007 .

Theoretical study on the Cl + CH3S(O)CH3 reaction

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2006 .

Theoretical study and rate constants calculation for the ClCH2OH + Cl reaction

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2006 .

Theoretical dynamic studies on the reaction of CH3C(O)CH3-nFn with the hydroxyl radical and the chlorine atom.

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical study for the reaction of C2H5Cl/C2D5Cl with Cl atom

Zesheng Li, Chia-Chung Sun, Hong-Qing He, 2006 .

Theoretical study on the reaction Br + CH2BrCl

Zesheng Li, Chia-Chung Sun, Bo Liu, 2006 .

Ab initio direct dynamic study on the reaction Br atoms with CH3Br

Zesheng Li, Chia-Chung Sun, Bo Liu, 2006 .

Ab initio direct dynamics studies on the reactions of chlorine atom with CH3-nClnCHO (n = 1-3)

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2005 .

Dual-level direct dynamics studies on the reactions of OH radicals with SiH3CH3 and SiH4

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2005 .

Theoretical studies on the reaction OH+CH3SiH2CH3

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2005 .

Direct dynamics studies on the hydrogen abstraction reactions CF3O + CH4(CD4) → CF3OH(CF3OD) + CH3(CD3)

Zesheng Li, Chia-Chung Sun, Hong-Qing He, 2005 .

Dual-level direct dynamics study on the reactions of SH (SD) with F2

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2005 .

Dual-level direct dynamics studies for the hydrogen abstraction reaction of 1,1-difluoroethane with O(3P)

Zesheng Li, Chia-Chung Sun, Gang Zhang, 2004 .

Direct dynamics study of hydrogen abstraction using density functional theory: CF3CHFCF3+O(3P)→CF3CFCF3+OH reaction

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2003 .

Theoretical study and rate constant calculation of the CH2O+CH3 reaction

Zesheng Li, Chia-Chung Sun, Gang Zhang, 2003 .

Computational study of the rate constants and kinetic isotope effects for the CH3+HBr→CH4+Br reaction

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2003 .

Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF3CHFCF3+OH→CF3CFCF3+H2O

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2002 .

Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom

Zesheng Li, Hong-Qing He, Xiumei Pan, 2008 .

Theoretical investigation into the hydrogen abstraction reaction of CH3CH2F (HFC-161) with OH

Zesheng Li, Hongwei Gong, Hong-Qing He, 2006 .

Out-of-plane σ-aromaticity and enhanced π-aromaticity in superatom compounds Li3+N42−M3+ (M = Li, Na and K)

Zesheng Li, Di Wu, Zong‐Jun Li, 2009 .

Direct Dynamics Studies on the Hydrogen Abstraction Reactions of an F Atom with CH3X (X = F, Cl, and Br).

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2005, Journal of chemical theory and computation.

Theoretical insights into photo-induced Curtius rearrangement of chlorodifluoroacetyl azide

Zesheng Li, Wei-Lu Ding, Quansong Li, 2017 .

Iodinated Al(III)-based phthalocyanines are promising sensitizers for dye-sensitized solar cells; a theoretical comparison between Zn(II), Mg(II), and Al(III)-based phthalocyanine sensitizers.

Zesheng Li, Shi‐Lu Chen, Li-Na Yang, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells

Zesheng Li, Shi‐Lu Chen, Li-Na Yang, 2013 .

Theoretical study on AlnO2 (n = 1–10) clusters and O2 adsorption on the Al(111) surface

Zesheng Li, Chia-Chung Sun, Wencai Lu, 2007 .

Lithium salt of end-substituted nanotube: Structure and large nonlinear optical property

Zesheng Li, Di Wu, Fang Ma, 2010 .

Molecular dynamics studies of the 3D structure and planar ligand binding of a quadruplex dimer

Zesheng Li, Ming-hui Li, Q. Luo, 2011, Journal of molecular modeling.

Adsorption of water on an MgSO4 (100) surface: a first-principles investigation.

Zesheng Li, Jinyong Luo, Yun‐Hong Zhang, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Imitating trumpet shells: Möbius container molecules

Zesheng Li, Zesheng Li, Fang Ma, 2011 .

Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OH

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

Theoretical studies on dynamics and thermochemistry of the reactions CF3CHCl2+Cl→CF3CCl2+HCl and CF3CHFCl+Cl→CF3CFCl+HCl

Zesheng Li, Chia-Chung Sun, B. Li, 2004 .

Theoretical Study on Reaction Mechanism of the Methylidyne Radical with Nitrogen Dioxide

Yi‐hong Ding, Zesheng Li, Chia-Chung Sun, 2001 .

Theoretical study on the singlet potential energy surface of CHOP system

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2002 .

Theoretical Study of the Gas-Phase Reaction of Diborane(3) Anion B2H3- with CO2

Zesheng Li, Chia-Chung Sun, Zheng‐Wang Qu, 2000 .

Introducing pyridyl into electron transport materials plays a key role in improving electron mobility and interface properties for inverted perovskite solar cells

Zesheng Li, Rui Zhu, Quansong Li, 2019, Journal of Materials Chemistry A.

CH3NHNH2 + OH reaction: Mechanism and dynamics studies

Lei Yang, Ying Wang, Ze-Sheng Li, 2009, J. Comput. Chem..

Dye aggregates on TiO2 surface in DSSCs: a DFT study

Zesheng Li, S. Feng, 2013 .

AtMRP 2 , an Arabidopsis ATP Binding Cassette Transporter Able to Transport Glutathione S-Conjugates and Chlorophyll Catabolites : Functional Comparisons with AtMRP 1

P. A. Rea, Zesheng Li, E. Martinoia, 1998 .

An automatic coarse-graining and fine-graining simulation method: application on polyethylene.

Zesheng Li, Chia-Chung Sun, Zhong-yuan Lu, 2006, The journal of physical chemistry. B.

Molecular simulation studies of a selenium-containing scFv catalytic antibody that mimics glutathione peroxidase.

Zesheng Li, Chia-Chung Sun, Qingchuan Zheng, 2005, Biochimica et biophysica acta.

Radical–molecule reaction CH2Cl + NO2: a mechanistic study

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2007 .

Theoretical study of H-abstraction reaction of C2H5OH with NCO

Zesheng Li, Jingyu Sun, Rongshun Wang, 2007 .

Theoretical study on the mechanism of the reaction between CN and O2

Zesheng Li, Qi-Yuan Zhang, Zheng‐Wang Qu, 2002 .

Intermolecular vibration coupling between libration of water and ν2-SOH for Clusters HSO4(-)(H2O)n.

Zesheng Li, Yun‐Hong Zhang, Jing Yu, 2012, The journal of physical chemistry. B.

Theoretical study on the influence of ancillary ligand on the spectroscopic properties and electronic structures of phosphorescent Pt(II) complexes

Zesheng Li, Y. Li, Min Zhang, 2010 .

Theoretical study on the electronic structures and optical properties of blue phosphorescent iridium(III) complexes

Zesheng Li, Min Zhang, Jia-Zhong Sun, 2009 .

Theoretical study on the spectroscopic properties and electronic structures of heteroleptic phosphorescent Ir(III) complexes

Zesheng Li, Y. Li, Min Zhang, 2009 .

Theoretical study on thienothiophene core hole-transporting materials in perovskite solar cells: S atom position effect

Zesheng Li, Ziyan Gao, Mengyao Hao, 2020 .

Dual‐level direct dynamics studies on the reaction Cl + CHBr2Cl

Hui Zhang, Li Sheng, Ze-Sheng Li, 2005, J. Comput. Chem..

Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH4)2SO4

Zesheng Li, Shi‐Lu Chen, Yun‐Hong Zhang, 2012, Theoretical Chemistry Accounts.

Substituent effects on the properties related to detonation performance and stability for pentaprismane derivatives

Zesheng Li, Quansong Li, Yanqin Guo, 2016, Theoretical Chemistry Accounts.

Direct ab initio dynamics calculations on the rate constants for the hydrogen-abstraction reaction of C2H5F with O (3P)

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2002 .

The scaling study for the hydrogen bonding networks

Zesheng Li, X. Ba, Haijun Wang, 2001 .

A Statistical Theory for Hydrogen Bonding Networks: One Component Case

Zesheng Li, X. Ba, Haijun Wang, 2000 .

An ab initio study on the reaction NH2+CH4 → NH3+CH3

Zesheng Li, Chia-Chung Sun, Zhenfeng Xu, 1998 .

Theoretical studies of the reaction of hydroxyl radical with methyl acetate.

Zesheng Li, Jing-yao Liu, Lei Yang, 2008, The journal of physical chemistry. A.

How to Design More Efficient Organic Dyes for Dye-Sensitized Solar Cells? Adding more sp2-Hybridized Nitrogen in the Triphenylamine Donor

Zesheng Li, Shi‐Lu Chen, Li-Na Yang, 2013 .

Nitrogen substitution improves the mobility and stability of electron transport materials for inverted perovskite solar cells.

Zesheng Li, Rui Zhu, Quansong Li, 2018, Nanoscale.

Unsymmetrical squaraine dye containing dithieno[3,2-b:2′,3′-d]pyrrole as a π-spacer: A potential photosensitizer for dye-sensitized solar cells

Zesheng Li, Shi‐Lu Chen, T. Niehaus, 2014 .

Optimizing thienothiophene chain lengths of D–π–D hole transport materials in perovskite solar cells for improving energy levels and hole mobility

Zesheng Li, Xiaofang Chen, Daoyuan Zheng, 2017 .

N-Annulated Perylene-Based Hole Transporters for Perovskite Solar Cells: The Significant Influence of Lateral Substituents.

Zesheng Li, Yang Li, Peng Wang, 2018, ChemSusChem.

Theoretical Investigation on Near-IR Phthalocyanine Complexes for Dye-Sensitized Solar Cells

Zesheng Li, Shi‐Lu Chen, Li-Na Yang, 2013 .

Theoretical study on aggregation of organic dyes on TiO2 surface in dye-sensitized solar cells

Zesheng Li, Quansong Li, 2013 .

Molecular Engineering of Hexaazatriphenylene Derivatives toward More Efficient Electron Transporting Materials for Inverted Perovskite Solar Cells.

Zesheng Li, Rui Zhu, Quansong Li, 2020, ACS applied materials & interfaces.

Control of π–π Stacking of Dithienopyrrole-Based, Hole-Transporting Materials via Lateral Substituents for High-Efficiency Perovskite Solar Cells

Zesheng Li, Peng Wang, J. Zhang, 2018, ACS Photonics.

Mechanism of CYP2C9 Inhibition by Flavones and Flavonols

Ying Wang, J. Paul Fawcett, Zesheng Li, 2009, Drug Metabolism and Disposition.

A strategy to improve the efficiency of hole transporting materials: introduction of a highly symmetrical core.

Zesheng Li, P. Sun, W. Chi, 2016, Nanoscale.

Atomistic Mechanism of Surface-Defect Passivation: Toward Stable and Efficient Perovskite Solar Cells.

Zesheng Li, Weiyi Zhang, Quansong Li, 2022, The journal of physical chemistry letters.

Effect of thiophene chain lengths on the optical and hole transport properties for perovskite solar cells

Zesheng Li, Quansong Li, W. Chi, 2016 .

Theoretical study of the reaction mechanism of Mycobacterium tuberculosis type II dehydroquinate dehydratase

Yuan Yao, Y. Yao, Zesheng Li, 2012 .

New insights into the mechanism of the Schiff base formation catalyzed by type I dehydroquinate dehydratase from S. enterica

Y. Yao, Zesheng Li, Q. Pan, 2012, Theoretical Chemistry Accounts.

New insights into the mechanism of the Schiff base hydrolysis catalyzed by type I dehydroquinate dehydratase from S. enterica: a theoretical study.

Y. Yao, Zesheng Li, 2012, Organic & biomolecular chemistry.

The metabolism of CYP2C9 and CYP2C19 for gliclazide by homology modeling and docking study.

Yuan Yao, Y. Yao, Zesheng Li, 2009, European journal of medicinal chemistry.

Theoretical study on (Al2O3)n (n = 1-10 and 30) fullerenes and H2 adsorption properties.

Zesheng Li, Chia-Chung Sun, Wencai Lu, 2008, Inorganic chemistry.

Iodine chemisorbed on Pt(111): A DFT Study

Zesheng Li, Qun Liu, 2013 .

TOWARD A BLUEPRINT FOR β-PRIMEVEROSIDASE FROM TEA LEAVES STRUCTURE/FUNCTION PROPERTIES: HOMOLOGY MODELING STUDY

Zesheng Li, Chia-Chung Sun, Qingchuan Zheng, 2006 .

Molecular design of N–NO2 substituted cycloalkanes derivatives Cm(N–NO2)m for energetic materials with high detonation performance and low impact sensitivity

Zesheng Li, Quansong Li, Yanqin Guo, 2015 .

Surface diffusion dynamics of a single polymer chain in dilute solution.

Zesheng Li, Zhong-yuan Lu, Li-Jun Chen, 2007, Physical review letters.

Computer Simulation of Cyclic Block Copolymer Microphase Separation

Zesheng Li, Chia-Chung Sun, Zhong-yuan Lu, 2005 .

The inhibition effect of 20(S)-Protopanaxadiol (PPD) and Ginsenoside Rh2 for CYP2C9 and CYP3A4

Y. Yao, Zesheng Li, Xiaoyan Chen, 2007 .

Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib

Y. Yao, Zesheng Li, D. Zhong, 2007 .

Binuclear nickel carbonyls with the small bite chelating diphosphine ligands methylaminobis(difluorophosphine) and methylenebis(dimethylphosphine): formation of NiNi double bonds in preference to ligand cleavage

Zesheng Li, R. King, Qian-Shu Li, 2016 .

Is the C2H+H2O Reaction Anomalous?

Yi‐hong Ding, X. Zhang, Zesheng Li, 2001 .

Development of stable isotope and selenomethionine labeling methods for proteins expressed in Pseudomonas fluorescens.

Zesheng Li, K. Madduri, S. Evans, 2009, Protein expression and purification.

Proton transfer in the complex H3N...HCl catalyzed by encapsulation into a C60 cage.

Zesheng Li, Zong‐Jun Li, Fang Ma, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical study of the hydrogen abstraction reactions for CH3R + Cl → CH2R + HCl (R = Cl and Br)

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Direct ab initio dynamics studies on hydrogen-abstraction reactions of 1,1,1-trifluoroethane with hydroxyl radical

Zesheng Li, Xuri Huang, Chia-Chung Sun, 2002 .

Direct ab initio dynamics and theoretical rate constants studies for hydrogen-abstraction reactions of chlorine atoms with dibromomethane and tribromomethane

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

The influence of tether number and location on the self-assembly of polymer-tethered nanorods

Zesheng Li, Zhong-yuan Lu, Li Zhao, 2011, Journal of molecular modeling.

Theoretical study on the photochemistry of furoylazides: Curtius rearrangement and subsequent reactions.

Zesheng Li, Quansong Li, J. Li, 2020, Physical chemistry chemical physics : PCCP.

Molecular dynamics simulation study on the isomerization and molecular orientation of liquid crystals formed by azobenzene and (1-cyclohexenyl)phenyldiazene.

Zesheng Li, Ming-hui Li, Zhong-yuan Lu, 2011, Physical chemistry chemical physics : PCCP.

Stability of two-dimensional tessellation ice on the hydroxylated beta-cristobalite (100) surface.

Zesheng Li, L. An, Zhao‐Yan Sun, 2005, The journal of physical chemistry. B.

Direct ab initio dynamics study on the largest methylgermane reaction GeH(CH3)3+H→Ge(CH3)3+H2

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

Computational Study of the Properties of Various Redox Electrolytes for Dye Sensitized Solar Cells

Zesheng Li, K. Zheng, 2013 .

Theoretical investigation on the structures of silicon and carbon hetero clusters

Zesheng Li, Chia-Chung Sun, Wencai Lu, 2006 .

Mechanism of the radical reaction between C3H5 and NO

Yi‐hong Ding, Zesheng Li, Chia-Chung Sun, 2006 .

The GSX Pump in Plant , Yeast , and Animal Cells : Structure , Function , and Gene Expression

P. A. Rea, Zesheng Li, T. Ishikawa, 2003 .

Lithium salt electride with an excess electron pair--a class of nonlinear optical molecules for extraordinary first hyperpolarizability.

Zesheng Li, Zong‐Jun Li, Fang Ma, 2008, The journal of physical chemistry. A.

Ab initio direct dynamics studies on the reaction Br + SiH4

Zesheng Li, Chia-Chung Sun, Jing-yao Liu, 2005 .

A new understanding towards the reactivity of DNA peroxy radicals.

Zesheng Li, Shuang Zhao, Ru-bo Zhang, 2016, Physical chemistry chemical physics : PCCP.

Ethylene polymerization with a highly active and long-lifetime macrocycle trinuclear 2,6-bis(imino)pyridyliron

Zesheng Li, Yue-sheng Li, Jing-yao Liu, 2005 .

Syntheses of chromium(III) complexes with Schiff-base ligands and their catalytic behaviors for ethylene polymerization

Zesheng Li, Yue-sheng Li, Jing-yao Liu, 2006 .

Roles of cyclic units in copolyethylene crystallization: a molecular dynamics simulation

Zesheng Li, Zhong-yuan Lu, Yong-Biao Yang, 2004 .

Theoretical design of highly energetic poly-nitro cage compounds

Zesheng Li, Quansong Li, W. Chi, 2016 .

Theoretical study on the regioselective photoisomerization of asymmetric N,C-chelate organoboron compounds.

Zesheng Li, Hongjuan Zhu, Quansong Li, 2019, Physical chemistry chemical physics : PCCP.

Molecular dynamics simulation of the linear low-density polyethylene crystallization

Zesheng Li, Zhong-yuan Lu, Xiu-bin Zhang, 2001 .

Roles of Branch Content and Branch Length in Copolyethylene Crystallization: Molecular Dynamics Simulations

Zesheng Li, Zhong-yuan Lu, Xiu-bin Zhang, 2002 .

Theoretical study of non-Hammett vs. Hammett behaviour in the thermolysis and photolysis of arylchlorodiazirines.

Zesheng Li, L. Blancafort, Quansong Li, 2018, Physical chemistry chemical physics : PCCP.

Metallophilic attractions between d8-d10 heterometallic compounds trans-[Pt(PH3)2(CN)2] and M(PH3)2+ (M=Ag or Cu): Ab initio study.

Zesheng Li, Hong-Xing Zhang, Qingjiang Pan, 2004, Journal of Chemical Physics.

Homology modeling and substrate binding study of Nudix hydrolase Ndx1 from Thermos thermophilus HB8.

Zesheng Li, Y. Zhang, Qingchuan Zheng, 2005, Biochemical and biophysical research communications.

Homology modeling and PAPS ligand (cofactor) binding study of bovine phenol sulfotransferase

Zesheng Li, Y. Zhang, Qingchuan Zheng, 2005, Journal of molecular modeling.

A theoretical study on the clusters Irn with n = 4, 6, 8, 10

Zesheng Li, Xuri Huang, Jianhui Feng, 1997 .

Stereoselectivity of chalcone isomerase with chalcone derivatives: a computational study

Y. Yao, Zesheng Li, Hui Zhang, 2013, Journal of Molecular Modeling.

Efficient regulation of active layer morphology and interfacial charge-transfer process by porphyrin-based additive in organic solar cells

Zesheng Li, Jie Yang, Quansong Li, 2023, Colloids and Surfaces A: Physicochemical and Engineering Aspects.

Theoretical design of porphyrazine derivatives as promising sensitizers for dye-sensitized solar cells

Zesheng Li, Jinyong Luo, Quansong Li, 2014 .

Diffusion of single alkane molecule in carbon nanotube studied by molecular dynamics simulation

Hui Zhang, Hua Yang, Zesheng Li, 2006 .

The dependence of nanostructures on the molecule rigidity of A2(B4)2-type miktoarm block copolymer.

Zesheng Li, Zhong-yuan Lu, Li-Jun Chen, 2006, The Journal of chemical physics.

Incorporation of a Boron–Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells

Zesheng Li, Jie Yang, Quansong Li, 2023, Molecules.

Theoretical study on the excited states and photodissociation mechanism of dimethyldisulfide

Zesheng Li, W. Du, Jing-yao Liu, 2009 .

Structures and stabilities of HPS2 isomers

Zesheng Li, Xuri Huang, H. Fu, 2002 .

Theoretical study of the global potential energy surface of the [CH3,N,C,S] system in singlet and triplet states

Zesheng Li, Rongshun Wang, Z. Fu, 2006 .

On the magnetic properties of compounds Y1−xNdxCo5

Zesheng Li, Bingjin Li, X. R. Huang, 1993 .

Computational studies on bergaptol O-methyltransferase from Ammi majus L.: The substrate specificity

Y. Yao, Zesheng Li, Wei-wei Han, 2006 .

Curing Theory Involving Cyclization

Zesheng Li, A. Tang, C. C. Sun, 1995 .

Strategy of improving the stability and detonation performance for energetic material by introducing the boron atoms

Zesheng Li, Quansong Li, Wen-Jie Wu, 2017 .

Computational study on structures, isomerization, and dissociation of [Si,N,C,S]+ isomers

Zesheng Li, Xuri Huang, H. Fu, 2002 .

Computational study on structures, isomerization and dissociation of [Si, N, C, O]+ isomers

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Theoretical study on 3-hydroxykynurenine transaminase by homology modeling and molecular dynamics

Zesheng Li, Qingchuan Zheng, Y. Zhang, 2005 .

The theoretical investigation on the 4-(4-phenyl-4-α-naphthylbutadieny)-triphenylamine derivatives as hole transporting materials for perovskite-type solar cells.

Zesheng Li, Ze-Sheng Li, Wei-Jie Chi, 2015, Physical chemistry chemical physics : PCCP.

The reaction mechanism for dehydration process catalyzed by type I dehydroquinate dehydratase from Gram-negative Salmonella enterica

Y. Yao, Zesheng Li, 2012 .

Theoretical study on the mechanism of the gas‐phase reaction of diborane(3) anion with carbon disulfide

Ze-Sheng Li, Zheng-wang Qu, Hui Zhu, 2002, J. Comput. Chem..

Theoretical study on reaction mechanism of the HCCCO radical with oxygen

Zesheng Li, Xuri Huang, Yan-bo Sun, 2004 .

Theoretical study on the mechanism of the reaction: HCCCH2++C2H2→c-C3H3++C2H2

Zesheng Li, Qi-Yuan Zhang, Zheng‐Wang Qu, 2001 .

Density functional investigation of reaction of borohydride cation BH 2+ with propylene

Ze-Sheng Li, Hui Zhu, Zheng-Wang Qu, 2004, Journal of computational chemistry.

Theoretical study on the reaction mechanism of BH2+ and ethylene in gas-phase

Zesheng Li, Qi-Yuan Zhang, Zheng‐Wang Qu, 2001 .

Calculations of the rate constants for the hydrogen abstraction reactions C2H3 + CH4-->C2H4 + CH3 and C2H3 + C2H6-->C2H4 + C2H5.

Zesheng Li, Xuri Huang, Jing-yao Liu, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

DFT study on the mechanisms of the CH2CO+NCX (X=O, S) reactions

Zesheng Li, Rongshun Wang, Haoling Sun, 2005 .

Structure and Stability of Interstellar Molecule C3S

Zesheng Li, Xuri Huang, H. Fu, 2010 .

Theoretical mechanistic study on the radical‐molecule reaction of CHCl2/CCl3 with NO2

Ze-Sheng Li, Jing-Yao Liu, Chia-Chung Sun, 2006, J. Comput. Chem..

Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl

Li Sheng, Ze-Sheng Li, Jing-Yao Liu, 2004, J. Comput. Chem..

CCNN: The last kinetically stable isomer of cyanogen

Y. Ding, Zesheng Li, Xuri Huang, 2000 .

Theoretical mechanistic study on the ion–molecule reactions of CCN+/CNC+ with H2O and HCO+/HOC+ with HCN/HNC

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

DFT investigation of the mechanism of CH2CO + O(3P) reaction

Zesheng Li, Rongshun Wang, Haoling Sun, 2005 .

Theoretical revisit on potential energy surface of [C3H6N]+

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

A theoretical prediction on intermolecular monoelectron dihydrogen bond H...e...H in the cluster anion (FH)2{e}(HF)2

Zesheng Li, Di Wu, Zhiru Li, 2003 .

Polymer translocation through a nanopore in mesoscopic simulations

Zesheng Li, Zhong-yuan Lu, H. Qian, 2007 .

A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface

Zesheng Li, Zhong-yuan Lu, Hua Yang, 2006, Journal of molecular modeling.

Crosslinking Reaction of Type Aa Involving Intramolecular Cyclization

Zesheng Li, A. Tang, C. C. Sun, 1989 .

The interaction between trapped electron and water molecules in one interior structure of water tetramer anion

Zesheng Li, Di Wu, Zhiru Li, 2003 .

The evolution of the monoelectron dihydrogen bond H...e...H in the symmetric and asymmetric cluster anions (FH)n{e}(HF)m

Zesheng Li, Di Wu, Zhiru Li, 2003 .

Long Range π-Type Hydrogen Bond in the Dimers (HF) 2 , (H 2 O) 2 , and H 2 O−HF

Zesheng Li, Xuri Huang, F. Tao, 2001 .

The GS-X Pump in Plant, Yeast, and Animal Cells: Structure, Function, and Gene Expression

P. A. Rea, Zesheng Li, T. Ishikawa, 1997, Bioscience reports.

Theoretical study on reaction mechanism of the cyanogen radical with nitrogen dioxide.

Zesheng Li, Jing-yao Liu, Jia-Xu Zhang, 2005, The journal of physical chemistry. A.

On the 3D structure and catalytic mechanism study of AmiF formamidase of Helicobacter pylori

Zesheng Li, Q. Luo, Yuan Yao, 2007 .

SiCNN—A New Stable Isomer with Si≡C Triple Bonding

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

C4N: The first CnN radical with stable cyclic isomers

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Theoretical Mechanistic Study on the Ion−Molecule Reactions of CCN+/CNC+with H2S

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

A Theoretical Study of the Photodissociation Mechanism of Cyanoacetylene in Its Lowest Singlet and Triplet Excited States

Zesheng Li, W. Du, Xue-Mei Duan, 2008 .

Theoretical studies on the reaction path dynamics and variational transition-state theory rate constants of the hydrogen-abstraction reactions of the NH(X{sup 3}{Sigma}{sup {minus}}) radical with methane and ethane

Zesheng Li, Zhenfeng Xu, Yongmin Yu, 1999 .

Theoretical Study on Triplet Potential Energy Surface of the CH(2Π) + NO2Reaction

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2001 .

Dual‐level direct dynamics studies for the reactions of OH radical with bromine‐substituted ethanes

Li Wang, Ze-Sheng Li, Su-Qin Wan, 2009, J. Comput. Chem..

The photodissociation mechanisms of acrylonitrile: Ab initio calculations on reaction channels and surface intersections.

Zesheng Li, W. Du, Cheng Luo, 2008, The Journal of chemical physics.

Dissipative particle dynamics study on the interfaces in incompatible A/B homopolymer blends and with their block copolymers.

Zesheng Li, Zhong-yuan Lu, Li-Jun Chen, 2005, The Journal of chemical physics.

Dynamic Characteristics of Aggregation Effects of Organic Dyes in Dye-Sensitized Solar Cells.

Zesheng Li, T. Niehaus, P. Sun, 2015, ACS applied materials & interfaces.

Theoretical study on the mechanism of the C2H + O reaction

Zesheng Li, Jing-yao Liu, Xiao-lei Zhao, 2007 .

Dual‐level direct dynamics studies for the reactions of dimethyl ether with hydrogen atom and methyl radical

Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun, 2003, J. Comput. Chem..

Ab initio direct dynamics studies on the reactions of H atoms with CH3Cl and CH3Br

Zesheng Li, Jing-yao Liu, Li Sheng, 2003 .

Theoretical study on the mechanism of the CH2F + NO2 reaction

Ze-Sheng Li, Jing-Yao Liu, Chia-Chung Sun, 2006, J. Comput. Chem..

Theoretical study on the reaction mechanism of the methyl radical with nitrogen oxides

Ze-Sheng Li, Jing-Yao Liu, Chia-Chung Sun, 2005, J. Comput. Chem..

Homology modeling and docking study of cyclin-dependent kinase (CDK) 10.

Zesheng Li, Qingchuan Zheng, Y. Zhang, 2005, Bioorganic & medicinal chemistry letters.

Theoretical investigation on the adsorption of lithium atom on the Sin cluster (n=2–7)

Zesheng Li, Wencai Lu, Hong S. Wang, 2005 .

Periodic density functional theory study on the interaction mode and mechanism of typical additives with TiO2 substrates for dye-sensitized solar cell applications

Zesheng Li, Kening Sun, Meng Wu, 2014 .

FROM VACUOLAR GS-X PUMPS TO MULTISPECIFIC ABC TRANSPORTERS.

P. A. Rea, Zesheng Li, E. Martinoia, 1998, Annual review of plant physiology and plant molecular biology.

Restricted access to a conical intersection to explain aggregation induced emission in dimethyl tetraphenylsilole

Zesheng Li, L. Blancafort, Quansong Li, 2016 .

Enhanced Multispecificity of Arabidopsis Vacuolar Multidrug Resistance-associated Protein-type ATP-binding Cassette Transporter, AtMRP2*

P. A. Rea, Zesheng Li, R. Sánchez-Fernández, 2001, The Journal of Biological Chemistry.

Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory.

Zesheng Li, L. An, Zhao‐Yan Sun, 2007, The journal of physical chemistry. B.

The reorganization of the lamellar structure of a single polyethylene chain during heating: Molecular dynamics simulation

Zesheng Li, Zhong-yuan Lu, Xiu-bin Zhang, 2001 .

The Yeast Cadmium Factor Protein (YCF1) Is a Vacuolar Glutathione S-Conjugate Pump (*)

P. A. Rea, D. Thiele, Zesheng Li, 1996, The Journal of Biological Chemistry.

The crystallization of low-density polyethylene: a molecular dynamics simulation

Zesheng Li, Zhong-yuan Lu, Xiu-bin Zhang, 2002 .

The effects of Lowe-Andersen temperature controlling method on the polymer properties in mesoscopic simulations.

Zhong-Yuan Lu, Hu-Jun Qian, Zesheng Li, 2005, The Journal of chemical physics.

Phosphonylation and aging mechanisms of mipafox and butyrylcholinesterase: A theoretical study

Zesheng Li, Hui Zhang, Yuan Yao, 2012 .

Inhibition Mechanism of Cholinesterases by Carbamate: A Theoretical Study

Zesheng Li, Yuan Yao, 2008 .

Homology modeling of a novel epoxide hydrolase (EH) from Aspergillus niger SQ-6: structure-activity relationship in expoxides inhibiting EH activity

Y. Yao, Zesheng Li, Q. Luo, 2009, Journal of molecular modeling.

The 3D structure of the defense-related rice protein Pir7b predicted by homology modeling and ligand binding studies

Y. Yao, Zesheng Li, Q. Luo, 2008, Journal of molecular modeling.

Homology modeling and molecular dynamics studies on the tomato methyl jasmonate esterase

Zesheng Li, Qingchuan Zheng, Wei-wei Han, 2006 .

Toward a full structural characterization of G-quadruplex DNA in aqueous solution: Molecular dynamics simulations of four G-quadruplex molecules

Zesheng Li, Minghui Li, Q. Luo, 2010 .

The 3D structures of G-Quadruplexes of HIV-1 integrase inhibitors: molecular dynamics simulations in aqueous solution and in the gas phase

Zesheng Li, Ming-hui Li, Q. Luo, 2010, Journal of molecular modeling.

Understanding the effects of the co-sensitizing ratio on the surface potential, electron injection efficiency, and Förster resonance energy transfer.

Zesheng Li, Hongyan He, Jie Yang, 2020, Physical chemistry chemical physics : PCCP.

Crystal structure versus charge transport in organic single crystals of [1]benzothieno[3,2-b][1]benzothiophene derivatives from a multiscale theoretical study

Guangjun Nan, Zesheng Li, G. Nan, 2014 .

Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms

Zesheng Li, Quansong Li, Wen-Jie Wu, 2017, Journal of Molecular Modeling.

Insights into the Thermal Eliminations and Photoeliminations of B,N-Heterocycles: A Theoretical Study.

Zesheng Li, Quansong Li, Wen-Jie Wu, 2017, The journal of physical chemistry. A.

Exploring the regeneration process of ruthenium(II) dyes by cobalt mediator in dye-sensitized solar cells from first-principle calculations

M. Zhang, Zesheng Li, Quansong Li, 2015 .

Probing the regeneration process of triphenylamine-based organic dyes in dye-sensitized solar cells

Zesheng Li, P. Sun, Quansong Li, 2015 .

Rational design of Co-based redox mediators for dye-sensitized solar cells by density functional theory

Zesheng Li, Quansong Li, Zhu-Zhu Sun, 2014 .

Theoretical investigation on electron transfer between ruthenium dyes and cobalt redox mediators

Zesheng Li, Zhu-Zhu Sun, 2013 .

Dissipative particle dynamics simulation on the polymer membrane formation by immersion precipitation

Zesheng Li, Zhong-yuan Lu, Li-Jun Chen, 2008 .

Free energy and scalings for polymer translocation through a nanopore: A molecular dynamics simulation study combined with milestoning

Zesheng Li, Zhong-yuan Lu, Li Zhao, 2012 .

Exploring the electrochemical properties of hole transport materials with spiro-cores for efficient perovskite solar cells from first-principles.

Zesheng Li, Ze-Sheng Li, Quansong Li, 2016, Nanoscale.

Understanding the Surface Passivation Effects of Lewis Base in Perovskite Solar Cells

Zesheng Li, Quansong Li, Weiying Zhang, 2021 .

Molecular Engineering in Perovskite Solar Cells: A Computational Study on 2‐Mercaptopyridine Derivatives as Surface Passivators against Water

Zesheng Li, Quansong Li, Weiying Zhang, 2022, Advanced Materials Interfaces.

Effects of water molecules on the chemical stability of MAGeI3 perovskite explored from a theoretical viewpoint.

Zesheng Li, P. Sun, W. Chi, 2016, Physical chemistry chemical physics : PCCP.

Metal-Embedded Graphene as Potential Counter Electrode for Dye-Sensitized Solar Cell

Zesheng Li, Shi‐Lu Chen, Qun Liu, 2016 .

Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells

Zesheng Li, Jinyong Luo, Shi‐Lu Chen, 2014, Theoretical Chemistry Accounts.

End-capped group manipulation of fluorene-based small molecule acceptors for efficient organic solar cells

Zesheng Li, Quansong Li, Yan-ling Wang, 2019, Computational Materials Science.

Theoretical study on structures and stability of HC2P isomers

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

The effect of oxygen molecule adsorption on lead iodide perovskite surface by first-principles calculation

Zesheng Li, Xia‐Xia Ma, 2018 .

Theoretical design of asymmetric A-D1A'D2-A type non-fullerene acceptors for organic solar cells.

Zesheng Li, Jie Yang, Quansong Li, 2021, Physical chemistry chemical physics : PCCP.

Curing theory of Af- Ag type free radical polymerization (III)

Zesheng Li, Xuri Huang, Zhongyuan Lü, 2000 .

Curing theory of A f -A g type free radical polymerization (II)

Zesheng Li, Xuri Huang, Zhong-yuan Lu, 1999 .

Curing theory of A f -A g type free radical polymerization (I)──Distribution function and its invariant property

Zesheng Li, Xuri Huang, Zhong-yuan Lu, 1998 .

First-principles study of electronic structure and optical properties of (Zr–Al)-codoped ZnO

Zesheng Li, Jinyong Luo, Qun Liu, 2014 .

Theoretical investigation of astacin proteolysis.

Zesheng Li, Shi‐Lu Chen, W. Fang, 2012, Journal of Inorganic Biochemistry.

Homology modeling and molecular dynamics study of GSK3/SHAGGY-like kinase

Yuan Zhang, Miao Sun, Ze-Sheng Li, 2004, Comput. Biol. Chem..

End-capped group manipulation of indacenodithienothiophene-based non-fullerene small molecule acceptors for efficient organic solar cells.

Zesheng Li, Jie Yang, Quansong Li, 2020, Nanoscale.

Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide

Ze-Sheng Li, Chia-Chung Sun, Xu-Ri Huang, 2001, J. Comput. Chem..

Effect of Water on the Structure and Stability of Hydrogen-Bonded Oxalic Acid Dimer.

Zesheng Li, Yun‐Hong Zhang, Quansong Li, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Effects of Molecular Configuration on Charge Diffusion Kinetics within Hole-Transporting Materials for Perovskites Solar Cells

Zesheng Li, Quansong Li, W. Chi, 2015 .

The absorption and diffusion of polyethylene chains on the carbon nanotube: The molecular dynamics study

Zesheng Li, Gang Zhang, Zhong-yuan Lu, 2008 .

Insect resistance conferred by 283-kDa Photorhabdus luminescens protein TcdA in Arabidopsis thaliana

Zesheng Li, Dong Liu, T. Meade, 2003, Nature Biotechnology.

Effect of π-bridge units on properties of A-π-D-π-A-type nonfullerene acceptors for organic solar cells.

Zesheng Li, Quansong Li, Yan-ling Wang, 2018, Physical chemistry chemical physics : PCCP.

How to regulate energy levels and hole mobility of spiro-type hole transport materials in perovskite solar cells.

Zesheng Li, Ze-Sheng Li, P. Sun, 2016, Physical chemistry chemical physics : PCCP.

A dominant homolytic O-Cl bond cleavage with low-spin triplet-state Fe(IV)=O formed is revealed in the mechanism of heme-dependent chlorite dismutase.

Zesheng Li, Shi‐Lu Chen, Shuo-Qi Sun, 2014, Dalton transactions.

Polymer Structures and Glass Transition: A Molecular Dynamics Simulation Study

Zesheng Li, Jia-Zhong Sun, Kun-qian Yu, 2001 .

Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl

Ze-Sheng Li, Li Wang, Chia-Chung Sun, 2005, J. Comput. Chem..

On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study

Ze-Sheng Li, Jing-Yao Liu, Hui Gao, 2009, J. Comput. Chem..

Adsorption of water on NaNO3(001) surface from first-principles calculations.

Zesheng Li, Jinyong Luo, Yun‐Hong Zhang, 2013, Journal of colloid and interface science.

Theoretical study on the rate constants for the C2H5 + HBr → C2H6 + Br reaction

Li Sheng, Ze-Sheng Li, Jing-Yao Liu, 2004, J. Comput. Chem..

Theoretical study of the reactions CF3CH2OCHF2 + OH/Cl and its product radicals and parent ether(CH3CH2OCH3) with OH

Lei Yang, Ying Wang, Li Wang, 2008, J. Comput. Chem..

Osmotic Dependence oftheTransmembrane Potential

Zesheng Li, 1987 .

Insights into aggregation effects on optical property and electronic coupling of organic dyes in dye sensitized solar cells

Zesheng Li, T. Niehaus, Quansong Li, 2015 .

Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior

Zesheng Li, G. Cui, L. Blancafort, 2019, ChemPhotoChem.

Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations

Zesheng Li, Ming-hui Li, Li Zhao, 2011, Journal of molecular modeling.

High-level ab initio and density functional theory study on reaction path and rate constant of the hydrogen abstraction reaction SiH 2 Cl 2 +H→SiHCl 2 +H 2

Zesheng Li, Zhenfeng Xu, Xin-Peng Yu, 2001 .

Reaction path dynamics and theoretical rate constants for the SiH 3 Cl+H→SiH 2 Cl+H 2 reaction by ab initio direct dynamics method

Zesheng Li, Zhenfeng Xu, Xin-Peng Yu, 2001 .

Density functional theory direct dynamics studies on the hydrogen abstraction reactions of SiHCl3+H→SiCl3+H2 and SiH3Cl+H→SiH2Cl+H2

Zesheng Li, Zhenfeng Xu, Xin-Peng Yu, 2001 .

Density Functional Theory and Ab Initio Direct Dynamics Studies on the Hydrogen Abstraction Reactions of SiH4-n(CH3)n + H → SiH3-n(CH3)n + H2, n = 1−3

Zesheng Li, Zhenfeng Xu, Xin-Peng Yu, 2001 .

Designing hole transport materials with high hole mobility and outstanding interface properties for perovskite solar cells.

Zesheng Li, Rui Jiang, Rui Zhu, 2020, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical investigation on structural and electronic properties of organic dye C258 on TiO₂(101) surface in dye-sensitized solar cells.

Zesheng Li, P. Sun, Quansong Li, 2014, Physical chemistry chemical physics : PCCP.

Mixed Ge/Pb perovskite light absorbers with an ascendant efficiency explored from theoretical view.

Zesheng Li, P. Sun, Quansong Li, 2016, Physical chemistry chemical physics : PCCP.

Theoretical insights into a potential lead-free hybrid perovskite: substituting Pb(2+) with Ge(2.).

Zesheng Li, P. Sun, Quansong Li, 2016, Nanoscale.

Appearance of the bulk motif in Al clusters.

Zesheng Li, Wencai Lu, C. Wang, 2008, The Journal of chemical physics.

Detoxification of xenobiotics revisited

P. A. Rea, Zesheng Li, Yu-ping Lu, 1997 .

Novel bifunctional aromatic linker utilized in CdSe quantum dots-sensitized solar cells: boosting the open-circuit voltage and electron injection

Zesheng Li, Xing-Liang Peng, Zhu-Zhu Sun, 2017 .

Direct dynamics studies for the reactions of CH3CH2Br with O (3P) and Cl (2P) atoms

Zesheng Li, Gang Zhang, Jing-yao Liu, 2009 .

Computer simulation studies of the miscibility of poly(3-hydroxybutyrate)-based blends

Zesheng Li, Zhong-yuan Lu, Hua Yang, 2005 .

Direct Ab initio dynamics study on the reaction of CH3CHF2 (HFC-152a) with the Cl atom.

Zesheng Li, Hong-Qing He, Rongshun Wang, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Direct dynamics study on hydrogen abstraction reaction of CF3CHOHCF3 with OH radical

Zesheng Li, Jing-yao Liu, Ying Wang, 2007 .

Theoretical study and rate constant calculation for reaction of CF3CH2OH with OH

Ying Wang, Li Wang, Ze-Sheng Li, 2007, J. Comput. Chem..

Theoretical studies on dynamics and thermochemistry of the reactions CHClFCHO, CHF2CHO and CClF2CHO with the Cl atom

Zesheng Li, Jing-yao Liu, Ying Wang, 2006 .

Theoretical study for the reaction of CH3OCl with Cl atom

Ze-Sheng Li, Jing-Yao Liu, Chia-Chung Sun, 2005, J. Comput. Chem..

Dual-level direct dynamics studies for the reactions of CH3OCH3 and CF3OCH3 with the OH radical

Jing-yao Liu, Zesheng Li, Chia-Chung Sun, 2003 .

Theoretical study and rate constant calculation for the F + CHFO reaction

Zesheng Li, Xuri Huang, Jing-yao Liu, 2003 .

Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction reaction Cl + HC(O)F → HCl + CFO

Zesheng Li, Xuri Huang, Jing-yao Liu, 2002 .

Novel benzodithiophene-based polymer acceptors for efficient organic solar cells.

Zesheng Li, Quansong Li, Yan-ling Wang, 2017, Physical chemistry chemical physics : PCCP.

Structures and Stability of HNS2 Isomers

Zesheng Li, Xuri Huang, H. Fu, 2010 .

Rational design of near-infrared Zn-porphyrin dye utilized in co-sensitized solar cell toward high efficiency

Zesheng Li, Yingchao Cui, Quansong Li, 2017 .

CATALYTIC REACTION MECHANISM OF HUMAN PHOTORECEPTOR RETINOL DEHYDROGENASE: A THEORETICAL STUDY

Y. Yao, Zesheng Li, Q. Luo, 2008 .

PHASE SEPARATION IN BIMODAL MOLECULAR WEIGHT HIGH DENSITY POLYETHYLENE WITH DIFFERING BRANCH CONTENTS BY MOLECULAR DYNAMICS AND MESODYN SIMULATION

Zesheng Li, Zhong-yuan Lu, Zhi-jie Zhang, 2009 .

The substrate specificity and the catalytic mechanism of N-carbamyl-d-amino acid amidohydrolase: A theoretical investigation

Y. Yao, Zesheng Li, Yan Feng, 2009 .

Direct ab Initio Dynamics Calculations of the Reaction Rates for the Hydrogen Abstraction OH + HBr → H2O + Br

Xu-Ri Huang, Jing-yao Liu, Zesheng Li, 2001 .

Molecular engineering of quinoxaline dyes toward more efficient sensitizers for dye-sensitized solar cells

Zesheng Li, Quansong Li, Li-Na Yang, 2015 .

Effects of different electron donating groups on dye regeneration and aggregation in phenothiazine-based dye-sensitized solar cells

Zesheng Li, T. Niehaus, Quansong Li, 2017 .

Reconstitution of active sucrose transport in plant proteoliposomes

C. Gaillard, S. Delrot, Zesheng Li, 1991, FEBS letters.

Influence of Sn/Ge Cation Exchange on Vacancy‐Ordered Double Perovskite Cs2Sn(1−x)GexI6: A First‐Principles Theoretical Study

Zesheng Li, Xia‐Xia Ma, 2018, physica status solidi (b).

Substituting Cs for MA on the surface of MAPbI3 perovskite: A first-principles study

Zesheng Li, Xia‐Xia Ma, 2018, Computational Materials Science.

Molecular dynamics simulations study on the melting process of n-heptane layer(s) adsorbed on the graphite (0 0 1) surface

Zesheng Li, Zhong-yuan Lu, Hua Yang, 2006 .

Molecular design of prismane-based potential energetic materials with high detonation performance and low impact sensitivity

Zesheng Li, W. Chi, 2015 .

Theoretical prediction of detonation performance and stability for energetic polydinitroaminoprismanes

Zesheng Li, W. Chi, 2015 .

Molecular dynamics simulations on crystallization of polyethylene/fullerene nanocomposites.

Zesheng Li, F. Yan, Hua Yang, 2009, The Journal of chemical physics.

Doping effects on catechol functionalized anatase TiO2(101) surface for dye-sensitized solar cells

Zesheng Li, Jinyong Luo, Fuping Du, 2021 .

Extending donor size in D-A-π-A organic dye for dye sensitized solar cells: Anti-aggregation and improving electron injection.

Zesheng Li, Xing-Liang Peng, Wei‐Lu Ding, 2017, Journal of molecular graphics & modelling.

Density Functional Theory and ab Initio Direct Dynamics Studies on the Hydrogen Abstraction Reactions of Chlorine Atoms with CHCl3-nFn(n= 0, 1, and 2) and CH2Cl2

Yi‐hong Ding, Zesheng Li, Xuri Huang, 2002 .

Structures and stabilities of HPO2 isomers

Zesheng Li, H. Fu, Hai‐tao Yu, 2002 .

Direct ab initio dynamics studies on the hydrogen-abstraction reactions of CHnCl3−n+HBr with n=1, 2

Zesheng Li, Jing-yao Liu, Li Sheng, 2003 .

Ab initio direct dynamics studies on the reactions of chlorine atom with CH3−nFnCH2OH (n = 1–3)

Ying Wang, Ze-Sheng Li, Jing-Yao Liu, 2007, J. Comput. Chem..

Molecular dynamics simulation of polyethylene on single wall carbon nanotube.

Zesheng Li, W. Cai, Yong Chen, 2007, The Journal of chemical physics.

The three-dimensional structure of human aurora-C kinase predicted by homology modeling

Zesheng Li, Yuan Yao, Wei-wei Han, 2007 .

Nano-sized Delivery for Agricultural Chemicals

Ze-Sheng Li, Kerrm Y. Yau, Qiang Zhang, 2012 .

The electron injection rate in CdSe quantum dot sensitized solar cells: from a bifunctional linker and zinc oxide morphology.

Zesheng Li, Xing-Liang Peng, Zhu-Zhu Sun, 2017, Nanoscale.

Novel benzodithiophene-based polymer acceptors for efficient organic solar cells.

Zesheng Li, Quansong Li, Yan-ling Wang, 2017, Physical chemistry chemical physics : PCCP.

Direct ab initio dynamics studies on the hydrogen‐abstraction reactions of OH radicals with HOX (X = F, Cl, and Br)

Li Wang, Ze-Sheng Li, Jing-Yao Liu, 2004, J. Comput. Chem..

On the kinetic mechanism of reactions of hydroxyl radical with CHF2CH3 − nFn (n = 1–3)

Zesheng Li, Jing-yao Liu, Yue-meng Ji, 2007 .

Direct Ab initio dynamics study on the reaction of CH3CHF2 (HFC-152a) with the Cl atom.

Zesheng Li, Hong-Qing He, Rongshun Wang, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Monolayer and multilayer compact film formations on different substrates by physical deposition

Zesheng Li, Zhong-yuan Lu, Li-Yan You, 2009 .

First-Principles Study of Electronic Structure and Optical Properties of (Zr-Al) Codoped ZnO

Zesheng Li, Jinyong Luo, 2013 .

Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study

Ze-Sheng Li, Jing-Yao Liu, Yue-meng Ji, 2007, J. Comput. Chem..

Ab initio and DFT theoretical studies and rate constants calculation on the reactions O (3P) atoms with HOX (X = Cl, Br)

Zesheng Li, Jing-yao Liu, Li Wang, 2005 .

Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4−n (n = 1–4)

Ze-Sheng Li, Jing-Fa Xiao, Chia-Chung Sun, 2002, J. Comput. Chem..

Direct ab initio dynamics study on the reaction paths and rate constants of hydrogen atoms with methylgermanes GeH3CH3 and GeH2(CH3)2

Yi‐hong Ding, Zesheng Li, Shenmin Li, 2002 .

Direct ab initio dynamics studies of the hydrogen abstraction reaction: AsH3+H → AsH2+H2

Zesheng Li, Zhenfeng Xu, Xin-Peng Yu, 2000 .

Direct dynamics study of the reaction path and rate constants of NH2+C2H6 → NH3+C2H5

Zesheng Li, Zhenfeng Xu, Yongmin Yu, 1999 .

Theoretical investigation on structural and electronic properties of organic dye C258 on TiO₂(101) surface in dye-sensitized solar cells.

Zesheng Li, P. Sun, Quansong Li, 2014, Physical chemistry chemical physics : PCCP.

On the Scaling Law for A f Type Free Radical Homopolymerization

Zesheng Li, X. Ba, Haijun Wang, 1999 .

Curing theory of A f -A g type free radical polymerization (II): Characterization of network structural parameters

Zesheng Li, Xuri Huang, Zhong-yuan Lu, 1999 .

Tree-gel and loop-gel conversions in nonlinear polymerization

Zesheng Li, Xuri Huang, A. Tang, 1998 .

Curing Theory and Scaling Study: Crosslinking Reaction of the Aa Type

Zesheng Li, A. Tang, Xin-Yi Tang, 1988 .

Exploring the electrochemical properties of hole transport materials with spiro-cores for efficient perovskite solar cells from first-principles.

Zesheng Li, Quansong Li, W. Chi, 2016, Nanoscale.

Positional effect of triphenylamine group on optical and charge transfer properties with thiophene-based hole transporting materials.

Zesheng Li, Weijie Chi, Mengyao Hao, 2019, Chemistry, an Asian journal.

Optimization of CHARMM force field parameters for the chalcone fragment

Zesheng Li, Hui Zhang, Yuan Yao, 2012, Science China Chemistry.

Nitrogen substitution improves the mobility and stability of electron transport materials for inverted perovskite solar cells.

Zesheng Li, Rui Zhu, Quansong Li, 2018, Nanoscale.

Molecular dynamics simulations on crystallization of polyethylene/fullerene nanocomposites.

Zesheng Li, F. Yan, Hua Yang, 2009, Journal of Chemical Physics.

Molecular Dynamics Simulations on Crystallization of Polyethylene Copolymer with Precisely Controlled Branching

Zesheng Li, Hua Yang, Xiu-bin Zhang, 2004 .

Homology modeling and S(N)2 displacement reaction of fluoroacetate dehalogenase from Burkholderia sp. FA1.

Zesheng Li, Qingchuan Zheng, Y. Zhang, 2004, Biochemical and Biophysical Research Communications - BBRC.

Structures and electronic properties of Al7x0,- and Al13 X1,2,12- clusters with X=F, Cl, and Br.

Zesheng Li, Wencai Lu, Li-zhen Zhao, 2007, The journal of physical chemistry. A.

Molecular dynamics simulation study on adsorption and diffusion processes of a hydrophilic chain on a hydrophobic surface.

Zesheng Li, Zhong-yuan Lu, Xiao-lin Wang, 2005, The journal of physical chemistry. B.

Molecular dynamics simulation study on controlling the adsorption behavior of polyethylene by fine tuning the surface nanodecoration of graphite.

Zesheng Li, Zhong-yuan Lu, Xiao-lin Wang, 2007, Langmuir : the ACS journal of surfaces and colloids.

Direct dynamics studies on hydrogen abstraction reactions of CH3CHFCH3 and CH3CH2CH2F with OH radicals.

Zesheng Li, Jing-yao Liu, Lei Yang, 2007, The journal of physical chemistry. A.

Understanding structural/functional properties of amidase from Rhodococcus erythropolis by computational approaches

Y. Yao, Zesheng Li, Yan Feng, 2009, Journal of molecular modeling.