Hong-Xing Zhang

发表

Molecular dynamics simulations studies and free energy analysis on inhibitors of MDM2-p53 interaction.

Qing-Chuan Zheng, Rui-Juan Niu, Qingchuan Zheng, 2013, Journal of molecular graphics & modelling.

Structures, spectroscopic properties and redox potentials of quaterpyridyl Ru(II) photosensitizer and its derivatives for solar energy cell: a density functional study.

Hong-Xing Zhang, Qingjiang Pan, Yuanru Guo, 2011, Physical chemistry chemical physics : PCCP.

Molecular docking: a powerful approach for structure-based drug discovery.

M. Mezei, Hong-Xing Zhang, Xuanyu Meng, 2011, Current computer-aided drug design.

Insights into the Folding and Unfolding Processes of Wild-Type and Mutated SH3 Domain by Molecular Dynamics and Replica Exchange Molecular Dynamics Simulations

Qingchuan Zheng, Ji-Long Zhang, Hong-Xing Zhang, 2013, PloS one.

Theoretical study on organic dyes with tunable π-spacers for dye-sensitized solar cells: Inspired by the organic polymer photovoltaics

Zhihai Liu, Wei Li, Hong-Xing Zhang, 2019, Chemical Physics Letters.

Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study

Hong-Xing Zhang, O. Prezhdo, Jin Liu, 2017 .

Exploring the molecular basis of dsRNA recognition by Mss116p using molecular dynamics simulations and free-energy calculations.

Qingchuan Zheng, Ji-Long Zhang, Hong-Xing Zhang, 2013, Langmuir : the ACS journal of surfaces and colloids.

Insight on mutation-induced resistance to anaplastic lymphoma kinase inhibitor ceritinib from molecular dynamics simulations.

J. Meiler, Qingchuan Zheng, Hong-Xing Zhang, 2019, Biopolymers.

Constant pH molecular dynamics (CpHMD) and mutation studies: insights into AaegOBP1 pH-induced ligand releasing mechanism.

Wen-Ting Chu, Qing-Chuan Zheng, Qingchuan Zheng, 2012, Biochimica et biophysica acta.

Electronic structures and optical properties of neutral substituted fluorene-based cyclometalated platinum(II)–acetylide complexes: A DFT exploration

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009 .

Revealing the binding and drug resistance mechanism of amprenavir, indinavir, ritonavir, and nelfinavir complexed with HIV-1 protease due to double mutations G48T/L89M by molecular dynamics simulations and free energy analyses.

Qingchuan Zheng, Hong-Xing Zhang, Ruige Wang, 2020, Physical chemistry chemical physics : PCCP.

Homology modeling and molecular dynamics study on N-acetylneuraminate lyase

Qing-Chuan Zheng, Qingchuan Zheng, Hong-Xing Zhang, 2009, Journal of molecular modeling.

Computational studies on the spectroscopic properties of the 2-pyridylpyrazolate-based platinum(II) complexes with modified pyrazolate fragment

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009, International Journal of Quantum Chemistry.

Theoretical study of the electronic structures and spectroscopic properties of [(4'-XC≡Ctrpy)PtCl]+ (trpy = 2,2':6',2 -terpyridine; X = H, Me and Ph)

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009 .

A Theoretical Investigation of Substituent Effects on the Absorption and Emission Properties of a Series of Terpyridylplatinum(II) Acetylide Complexes

Hong-Xing Zhang, J. Meng, Qingjiang Pan, 2005 .

Computational study on zinc porphyrin analogs for use in dye-sensitized solar cells

Hong Xia, Hong-Xing Zhang, Fuquan Bai, 2014 .

Ab initio and DFT study of the electronic structures and spectroscopic properties of pyrene ligands and their cyclometalated complexes

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2011 .

Theoretical studies of the spectroscopic properties of (L)Pt [(1,2-η2)-Ph–(CC)n–Ph] (L=dppp or (PPh3)2, n=1 or 2)

T. Liu, Hong-Xing Zhang, Xin Zhou, 2009 .

How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties?—A theoretical study with a dimer model

Xi Chen, Hong-Xing Zhang, Fu-Quan Bai, 2016, J. Comput. Chem..

Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials

Hong-Xing Zhang, Fuquan Bai, F. Sheong, 2021, Frontiers in Chemistry.

Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

J. Brédas, Hong-Xing Zhang, Haitao Wang, 2014 .

The impact of molecular stacking interactions on the electronic structure and charge transport properties in distyrylbenzene (DSB-) based D–A complexes: a theoretical study

Hong-Xing Zhang, Yongan Tang, Haitao Wang, 2015 .

Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study

Hong-Xing Zhang, H. Bhatti, Fuquan Bai, 2022, RSC advances.

Studying the recognition mechanism of TcaR and ssDNA using molecular dynamic simulations.

Qingchuan Zheng, Hong-Xing Zhang, J. Fan, 2018, Journal of molecular graphics & modelling.

Exploring the structure characteristics and major channels of cytochrome P450 2A6, 2A13, and 2E1 with pilocarpine

Qingchuan Zheng, Hong-Xing Zhang, J. Fan, 2018, Biopolymers.

Theoretical studies of the spectroscopic properties of blue emitting iridium complexes

T. Liu, Qingchuan Zheng, Hong-Xing Zhang, 2008 .

Computational study on the radical reaction C4H + C4H10

Hong-Xing Zhang, A. Yu, 2013 .

Iron oxides with a reverse spinel structure: impact of active sites on molecule adsorption

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2019, Inorganic Chemistry Frontiers.

Theoretical studies upon the electronic structures and spectroscopic properties for a series of luminescent terpyridyl platinum(II) phenylacetylide complexes

T. Liu, Hong-Xing Zhang, Qingjiang Pan, 2008 .

Theoretical Studies on Metal–Metal Interaction and Intrinsic 1,3[σ*(d)σ(s/p)] Excited States of Dinuclear d10 Complexes with Bridging Phosphane Ligands

Hong-Xing Zhang, H. Fu, Qingjiang Pan, 2006 .

Theoretical description of dye regeneration on the TiO2–dye–electrolyte model

Hong-Xing Zhang, Fuquan Bai, Jie Chen, 2016 .

Molecular basis of the recognition of arachidonic acid by cytochrome P450 2E1 along major access tunnel

Qingchuan Zheng, Ji-Long Zhang, Hong-Xing Zhang, 2015, Biopolymers.

A strategy of designing the ligand of antibody affinity chromatography based on molecular dynamics simulation.

Qingchuan Zheng, Hong-Xing Zhang, C. Liang, 2016, Journal of chromatography. A.

Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand

Chia-Chung Sun, Hong-Xing Zhang, Fuquan Bai, 2011 .

A novel series of iridium complexes with alkenylquinoline ligands: Theoretical study on electronic structure and spectroscopic property

T. Liu, Hong-Xing Zhang, Qingjiang Pan, 2009 .

Calculations on the electronic structure and nonlinear second-order susceptibilities of fulleropyrrolidinetetrathiafulvalene(C60PYTTF) based on donorbridgeacceptor dyads

Hong-Xing Zhang, Ji-Kang Feng, Wei Li, 2001 .

Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives

J. Brédas, Hong-Xing Zhang, Haitao Wang, 2015 .

Theoretical study on potency and selectivity of novel non-peptide inhibitors of matrix metalloproteinases MMP-1 and MMP-3

Qingchuan Zheng, Hong-Xing Zhang, Haitao Ji, 2008 .

Molecular dynamics investigation of stereoselective inhibition mechanism of HIF‐2α/ARNT heterodimer

Qingchuan Zheng, Hong-Xing Zhang, Dong-Ru Sun, 2018, Journal of molecular recognition : JMR.

Efficient blue-emitting Ir(III) complexes with phosphine carbanion-based ancillary ligand: a DFT study.

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2011, The journal of physical chemistry. A.

Structural and dynamic basis of human cytochrome P450 7B1: a survey of substrate selectivity and major active site access channels.

Ying-Lu Cui, Qing-Chuan Zheng, Chia-Chung Sun, 2013, Chemistry.

Exploring the inhibition mechanism on HIF‐2 by inhibitor PT2399 and 0X3 using molecular dynamics simulations

Qingchuan Zheng, Hong-Xing Zhang, Dong-Ru Sun, 2018, Journal of molecular recognition : JMR.

Structural features and dynamic investigations of the membrane-bound cytochrome P450 17A1.

Qingchuan Zheng, Ji-Long Zhang, Hong-Xing Zhang, 2015, Biochimica et biophysica acta.

DFT/TD-DFT calculations on the sensing mechanism of a dual response near-infrared fluorescent chemosensor for superoxide anion and hydrogen polysulfides: photoinduced electron transfer

Wei Li, Hong-Xing Zhang, Fuquan Bai, 2016 .

Disentangling the role of oxygen vacancies on the surface of Fe3O4 and γ-Fe2O3

Hong-Xing Zhang, Fuquan Bai, Wei Jian, 2019, Inorganic Chemistry Frontiers.

Theoretical studies on structures and spectroscopic properties of highly efficient phosphorescent iridium(III) complexes with pyrazine and pyrimidine ligands

Hong-Xing Zhang, Fuquan Bai, Jian-po Zhang, 2011 .

Theoretical Studies on Structures and Spectroscopic Properties of Highly Efficient Phosphorescent [Ru(terpy)(phen)X] + Complexes

Hong-Xing Zhang, Fuquan Bai, Jian-po Zhang, 2011 .

Theoretical studies of ground and excited electronic States in a series of rhenium(i) bipyridine complexes containing diarylethynyl-based structure.

Hong-Xing Zhang, Li Yang, Ji-Kang Feng, 2004, Inorganic chemistry.

Theoretical studies on structures and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, [Ru(Hmtcterpy)(NCS)3]n- (m = 0, 1, 2, and 3; n = 4, 3, 2, and 1).

Tao Liu, Ming-Xia Li, Hong-Gang Fu, 2008, Inorganic chemistry.

Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex

Hong-Xing Zhang, Fuquan Bai, T. Cui, 2014, Journal of Molecular Modeling.

A DFT exploration of luminescent rhenium(I) tricarbonyl diimine complex with a triarylboron moiety and its F derivative

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2011 .

Electronic structures and spectroscopic properties of promising highly efficient red phosphorescent Os(II)(LR)2(PH3)2 complexes: a theoretical exploration

Hong-Xing Zhang, B. Xia, Jian-po Zhang, 2010 .

Theoretical studies on metal-metal interaction and spectroscopic properties of a series of hetero-binuclear d(8)-d(10) complexes containing iridium(i) and gold(i).

T. Liu, Hong-Xing Zhang, Xin Zhou, 2008, Dalton transactions.

Theoretical studies on the low-lying electronic states of the diazomethyl (HCNN) radical and its ions

Chia-Chung Sun, Hong-Xing Zhang, Fuquan Bai, 2010 .

Theoretical investigation on excited-state cyclization reactions of platinum-sensitized dithienylethene complexes.

Hong-Xing Zhang, Fuquan Bai, Li Li, 2015, The journal of physical chemistry. A.

Theoretical Studies on Phosphorescent Materials: The Conjugation-Extended PtII Complexes

Hong-Xing Zhang, Fuquan Bai, Jian Wang, 2014 .

A theoretical analysis of the phosphorescence efficiencies of Cu(i) complexes.

Hong-Xing Zhang, Ai-Min Ren, Hui Li, 2014, Dalton transactions.

Theoretical Design of cis-Bis(imido)uranium Iodides – Electronic Structures and Spectroscopic Properties

Hong-Xing Zhang, Qingjiang Pan, Yuanru Guo, 2014 .

Time-dependent density functional theory investigate the effect of arylacetylide chain length of cyclometalated Pt(II) complexes

Hong-Xing Zhang, Qi Zhang, Shuang Huang, 2012 .

Structures and spectroscopic properties of ruthenium phenanthroline solar-cell sensitizers: A computational study

Hong-Xing Zhang, H. Fu, Qingjiang Pan, 2011 .

Theoretical study on the influence of ancillary ligand on the energy and optical properties of heteroleptic phosphorescent Ir(III) complexes

Hong-Xing Zhang, Baozhu Yang, Min Zhang, 2011 .

Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes

Hong-Xing Zhang, Qi Zhang, Shuang Huang, 2012, Journal of Molecular Modeling.

Theoretical investigation on the spectroscopic properties of cyclometallated iridium (III) complexes and the deprotonation influence on them in solution

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2011 .

Theoretical studies on the electronic structures and spectroscopic properties of a series of novel NCN-coordinating Pt(II) complexes

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2010 .

THEORETICAL COMPUTATIONAL STUDIES ON ELECTRONIC STRUCTURES, SPECTROSCOPIC PROPERTIES AND NITROGEN HETEROATOM EFFECT OF A SPECIES OF ASYMMETRICAL DIIMINE LIGAND PLATINUM(II) COMPLEXES

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009 .

Theoretical studies on the optical properties and substituent effects of osmium (II) complexes Os(N^N)(CN)2(PH3)2

Hong-Xing Zhang, Qingjiang Pan, Xin Zhou, 2008 .

Theoretical Studies on [Ru(bpy)2(NN)]2+ [NN = Hydrazone and Azine]: Ground‐ and Excited‐State Geometries, Electronic Structures, Absorptions, and Phosphorescence Mechanisms

T. Liu, Hong-Xing Zhang, Xin Zhou, 2008 .

Quantum chemistry study on electron structures and spectroscopic properties of monooxo- and dioxo-osmium (VI) complexes with ring ligands

Hong-Xing Zhang, Xin Zhou, B. Xia, 2008 .

A theoretical probe on the ground- and excited-state properties of heterobinuclear Au–Pt complex with phosphine ligands: Comparison with analogous homobinuclear Au–Au and Pt–Pt complexes

Hong-Xing Zhang, H. Fu, Qingjiang Pan, 2008 .

Structures and electronic spectra of [Pt2(P2O5H2)4X2]4− (X = Cl, Br and I): A comparative study of ab initio and density functional theory

Hong-Xing Zhang, H. Fu, Qingjiang Pan, 2007 .

Electronic structures and spectroscopic properties of nitrido-osmium(VI) complexes with acetylide ligands [OsN(CCR)4]− RH, CH3, and Ph by density functional theory calculation

Hong-Xing Zhang, Qingjiang Pan, B. Xia, 2006 .

Substituent effect on the structures and luminescence of binuclear Au(I) complexes: An ab initio study

Hong-Xing Zhang, H. Fu, Qingjiang Pan, 2006 .

Ab initio investigation on the excited-state properties and aurophilic interaction of the eight-membered ring complex [Au2(dpm)(HSCH2SH]2+ (dpm=bis(diphosphino)methane)

Hong-Xing Zhang, Qingjiang Pan, 2004 .

Toward highly fluorescence and ultralow-threshold amplified spontaneous emission in ordered solid state from twin-tapered bi-1,3,4-oxadiazole derivatives

Xingyuan Liu, Hong-Xing Zhang, Haitao Wang, 2012 .

Controlling Metallophilic Interactions in Chiral Gold(I) Double Salts towards Excitation Wavelength‐Tunable Circularly Polarized Luminescence

Hong-Xing Zhang, C. Che, Yong-ping Chen, 2020, Angewandte Chemie.

Graphitic Carbon Nanocapsules: Scaled Preparation, Formation Mechanism, and Use as an Excellent Support for Methanol Electro‐oxidation

Hong-Xing Zhang, H. Fu, Chungui Tian, 2012 .

Theoretical investigation on the phosphorescence quantum yields of cyclometalated (C∧N*) Pt(II) (acac) complexes: The impact of the position of the BMes2 moiety on the radiative and nonradiative decay processes

Hong-Xing Zhang, Lu Shen, Ai-Min Ren, 2017 .

Theoretical studies on the structural and optical properties of a series of Os(II) diimine complexes [Os(N∧N)(CO)2I2] (N∧N = 2,2′-bipyridine(bpy), 4,4′-di-tert-butyl-2,2′-bipyridine(dbubpy), 4,4′-dichlorine-2,2′-bipyridine(dclbpy))

T. Liu, Hong-Xing Zhang, Qingjiang Pan, 2008 .

Experimental and theoretical study on molecular aggregation and its effect on the photo-physical properties of the mesogenic bi-1,3,4-thiadiazole derivative.

Hong-Xing Zhang, Haitao Wang, Fuquan Bai, 2011, Physical chemistry chemical physics : PCCP.

Predicting Protein Interactions by Brownian Dynamics Simulations

M. Mezei, Hong-Xing Zhang, Xuanyu Meng, 2012, Journal of biomedicine & biotechnology.

Probing the interaction mechanism of small molecule inhibitors with matriptase based on molecular dynamics simulation and free energy calculations

Qingchuan Zheng, Hong-Xing Zhang, Dong-Ru Sun, 2017, Journal of biomolecular structure & dynamics.

Theoretical studies on the absorption spectra and intramolecular charge transfer of push-pull zinc porphyrin dyes for dye-sensitized solar cells

Hong Xia, Hong-Xing Zhang, R. Jia, 2015, Chemical Research in Chinese Universities.

Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sensitized solar cells: the impacts of elongating π-spacers and rigidifying dithiophene.

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2014, Physical chemistry chemical physics : PCCP.

Theoretical study on potency and selectivity of novel nonpeptide inhibitors of matrix metalloproteinases mmp-2 and mmp-9

Qingchuan Zheng, Hong-Xing Zhang, H. Ji, 2009 .

Theoretical evaluation and improvement on the potency of the rhodanine-based inhibitors for human serotonin N-acetyltransferase

Qingchuan Zheng, Ji-Long Zhang, Hong-Xing Zhang, 2014 .

Theoretical study on the mechanism of rearrangement reaction catalyzed by N5-carboxyaminoimidazole ribonucleotide mutase

Qingchuan Zheng, Ji-Long Zhang, Hong-Xing Zhang, 2011 .

Highlighting a π–π interaction: a protein modeling and molecular dynamics simulation study on Anopheles gambiae glutathione S-transferase 1-2

Qingchuan Zheng, Ji-Long Zhang, Hong-Xing Zhang, 2013, Journal of Molecular Modeling.

Design of new benzothiadiazole-based linear and star molecules with different functional groups as solar cells materials: A theoretical approach

Hong-Xing Zhang, Fuquan Bai, Lei Sun, 2011 .

Why HS− and CN− can be detected by different chemosensors with similar structures: a quantum mechanics and molecular dynamics study

Hong-Xing Zhang, R. Jia, Jian Wang, 2016 .

A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions

Chia-Chung Sun, Hong-Xing Zhang, Chun-yuan Hou, 2009 .

The theoretical study of substituent and charge effects in the conformational transformation process of molecular machine unit spiropyran

Hong-Xing Zhang, Fuquan Bai, Yongpeng Wang, 2017 .

Aurophilic attraction and excited-state properties of binuclear Au(I) complexes with bridging phosphine and/or thiolate ligands: An ab initio study

Hong-Xing Zhang, Qingjiang Pan, 2003 .

Electronic structures and spectroscopic properties of mono- and binuclear d(8) complexes: a theoretical exploration on promising phosphorescent materials.

Hong-Xing Zhang, Qingjiang Pan, H. Fu, 2007, The journal of physical chemistry. A.

DFT and TD-DFT calculations on the electronic structures and spectroscopic properties of cyclometalated platinum(II) complexes.

Hong-Xing Zhang, Qingjiang Pan, Xin Zhou, 2007, The journal of physical chemistry. A.

An ab initio study on luminescent properties and aurophilic attraction of binuclear gold(I) complexes with phosphinothioether ligands.

Hong-Xing Zhang, Qingjiang Pan, 2004, Inorganic chemistry.

Theoretical insight into electronic structures and spectroscopic properties of [Pt2(pop)4]4-, [Pt2(pcp)4]4-, and related derivatives (pop = P2O5H2(2-) and pcp = P2O4CH4(2-)).

Hong-Xing Zhang, Qingjiang Pan, H. Fu, 2006, Inorganic chemistry.

STABILITIES AND FRAGMENTATION BEHAVIORS OF Agn CLUSTERS (n = 2–34)

Hong-Xing Zhang, Wei Zhang, Shu-Yao Yan, 2012 .

QM/MM calculations and MD simulations on acetate CoA-transferase to reveal its catalytic mechanism and illuminate the role of residue Asn347

Qingchuan Zheng, Hong-Xing Zhang, Na Shi, 2018 .

Theoretical studies on the spectroscopic properties and the substituent effects of pyridyl triazole Os(II) complexes

Hong-Xing Zhang, Xin Zhou, Yu-Hui Wu, 2009 .

F-GDY and F-GDY/Graphene as anodes in lithium-ion batteries: A first-principle investigation

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2022, Applied Surface Science.

Recognition mechanism of Wilms’ tumour suppressor protein and DNA triplets: insights from molecular dynamics simulation and free energy analysis

Qingchuan Zheng, Hong-Xing Zhang, Ling-Fei Zhang, 2019, Journal of biomolecular structure & dynamics.

Geometries and stabilities of Agnv(v = ±1, 0; n = 21–29) clusters

Wencai Lu, Hong-Xing Zhang, Wei Zhang, 2012, Theoretical Chemistry Accounts.

Solution-Processable Multiarmed Organic Molecules Containing Triphenylamine and DCM Moieties: Synthesis and Photovoltaic Properties

Yongfang Li, Hong-Xing Zhang, Hongxia Xi, 2009 .

Multireference ab initio study on the low-lying excited states of isoselenocyanic acid, HNCSe

Hong-Xing Zhang, Zeng-Xia Zhao, Ling Li, 2014 .

Penta-silicon carbide: A theoretical investigation

Z. Liu, Hong-Xing Zhang, Roberts Eglitis, 2022, Materials Science and Engineering: B.

Insights into the phosphatase and the synthase activities of human bisphosphoglycerate mutase: a quantum mechanics/molecular mechanics simulation.

Qingchuan Zheng, Hong-Xing Zhang, Wen-Ting Chu, 2014, Physical chemistry chemical physics : PCCP.

Theoretical computation of low‐lying electronic states of HCNS: A CASPT2 study

Hong-Xing Zhang, Chui-Peng Kong, Zeng-Xia Zhao, 2013 .

Theoretical study of the low-lying electronic states of CCCF radical and its ions

Chia-Chung Sun, Hong-Xing Zhang, Wei Zhang, 2011 .

An ab initio study of C40, C40+, C40H4, Nb+@C40, Nb+C39 and Nb+@C40H4 clusters

Chia-Chung Sun, Hong-Xing Zhang, Maofa Ge, 1999 .

A theoretical study of the low-lying electronic states of the AlCCH radical and its ions.

Chia-Chung Sun, Hong-Xing Zhang, Yueying Liu, 2010, The journal of physical chemistry. A.

Two cationic [(CuxIy)x−y]n motif based coordination polymers and their photocatalytic properties

Hong-Xing Zhang, J. Wang, Guangfeng Hou, 2016 .

Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI

Chia-Chung Sun, Qingchuan Zheng, Hong-Xing Zhang, 2013, Journal of Molecular Modeling.

Tuning electronic structures of uranyl fluorides via increasing equatorial pyridyl number and extending pyridyl conjugation

Hong-Xing Zhang, Qingjiang Pan, Fuquan Bai, 2015 .

Doping at sp3-site in Me-graphene (

Hong-Xing Zhang, Roberts Eglitis, Jian Wang, 2022, Applied Surface Science.

Molecular Dynamics Simulation Investigation of the Binding and Interaction of the EphA6-Odin Protein Complex.

Hong-Xing Zhang, J Wu, Yu Zhou, 2022, The journal of physical chemistry. B.

Theoretical Study on the Electronic Structure and Optical Properties of Mercury-Containing Diethynylfluorene Monomer, Oligomer, and Polymer

Hong-Xing Zhang, Li Yang, Ji-Kang Feng, 2005 .

A CASSCF/CASPT2 STUDY ON THE LOW-LYING ELECTRONIC STATES OF THE (CH3)2CHS AND ITS CATION

Hong-Xing Zhang, Fan Wang, Zeng-Xia Zhao, 2013 .

First principles studies of the self trapped hole and the fluorine adsorption on the SrF2(111) surface

Hong-Xing Zhang, Roberts Eglitis, H. Shi, 2013 .

Theoretical Studies of the Absorption and Emission Properties of the Fluorene-Based Conjugated Polymers

Hong-Xing Zhang, Ji-Kang Feng, Ai-Min Ren, 2004 .

Enamine–Metal Lewis Acid Bifunctional Catalysis: Application to Direct Asymmetric Aldol Reaction of Ketones

Hong-Xing Zhang, Hong Wang, Fuquan Bai, 2009 .

Insights into the drug resistance induced by the BaDHPS mutations: molecular dynamic simulations and MM/GBSA studies

Qingchuan Zheng, Hong-Xing Zhang, Wen-Ting Chu, 2013, Journal of biomolecular structure & dynamics.

Theoretical study on fluorescent probes for cyanide based on the indolium functional group

J. Ferri, Hong-Xing Zhang, Fuquan Bai, 2016 .

Exploring the interactional details between aldose reductase (AKR1B1) and 3-Mercapto-5H-1,2,4-triazino[5,6-b]indole-5-acetic acid through molecular dynamics simulations

Qingchuan Zheng, Hong-Xing Zhang, Jiuyu Zhan, 2018, Journal of biomolecular structure & dynamics.

Theoretical studies on structures and spectroscopic properties of cyclometalated gold(III) complexes.

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009, The journal of physical chemistry. A.

A density functional theory investigation of the stability, aromaticity, and photophysical behavior for the highly conjugated macrocycles containing 4 pyrroles

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2017 .

Theoretical investigation on the spectroscopic properties of Zn porphyrin and Zn tetrapyrrin

Hong-Xing Zhang, Fuquan Bai, Xin Wang, 2016 .

A theoretical investigation on the π-conjugation effect on the structures and spectral properties of tetra pyrrole zinc complexes

Hong-Xing Zhang, Miao Xie, Fuquan Bai, 2015 .

A molecular dynamics investigation into the mechanisms of alectinib resistance of three ALK mutants

Qingchuan Zheng, Hong-Xing Zhang, Mu-Yang He, 2018, Journal of cellular biochemistry.

A highly selective fluorescent probe for cyanide ion and its detection mechanism from theoretical calculations.

Peng Miao, Z. Wang, J. Ferri, 2018, Talanta.

Metal-metal interactions in heterobimetallic d8-d10 complexes. Structures and spectroscopic investigation of [M'M' '(mu-dcpm)2(CN)2]+ (M' = Pt, Pd; M' ' = Cu, Ag, Au) and related complexes by UV-vis absorption and resonance Raman spectroscopy and ab initio calculations.

Zhong-Yuan Zhou, Chi-Ming Che, Nianyong Zhu, 2003, Journal of the American Chemical Society.

Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands

Hong-Xing Zhang, H. Fu, Qingjiang Pan, 2007 .

Strong electronic couplings between ferrocenyl centers mediated by bis-ethynyl/butadiynyl diruthenium bridges.

M. DeRosa, Hong-Xing Zhang, Qingjiang Pan, 2005, Journal of the American Chemical Society.

Theoretical study of the cis–trans isomerization mechanism of a pendant metal-bound azobenzene

Hong-Xing Zhang, Ting-Ting Yin, Zeng-Xia Zhao, 2016 .

A theoretical study based on DFT calculations on the different influence of functional groups on the C–H activation process via Pd-catalysed β-X elimination

Hong-Xing Zhang, Zeng-Xia Zhao, Xin Xiang, 2022, RSC advances.

A comparison of excited state properties between two different N-heterocyclic platinum(II) complexes

Hong-Xing Zhang, Shuang Huang, Baozhu Yang, 2015 .

Substituent effect of fluorine ligand on spectroscopic properties of Pt(N^C^N)Cl complexes, a theoretical study

Hong-Xing Zhang, Qi Zhang, Shuang Huang, 2012 .

A theoretical investigation on the metal–metal interaction in a series of pyrazolate bridged platinum(II) complexes

Hong-Xing Zhang, Shuang Huang, Baozhu Yang, 2015 .

An ab initio study on electronic structure and vibrational spectrum of silaborate sandwiches [(η5-C5Me5)M(MeSiB10H10)]-1 (M = Co, Rh and Ir)

Hong-Xing Zhang, Yan-bo Sun, Mingyu Zhang, 2004 .

Low-lying electronic states of HNCS and its ions: a CASSCF/CASPT2 study

Hong-Xing Zhang, Tao Liu, Zeng-Xia Zhao, 2011 .

Controlling Metallophilic Interactions in Chiral Au(I) Double Salts towards Excitation Wavelength-Tunable Circularly Polarized Luminescence.

Hong-Xing Zhang, C. Che, W. Lu, 2020, Angewandte Chemie.

Theoretical studies on metal–metal interaction and σ∗(d) → σ(p) transition in binuclear platinum(II) complex, trans-[Pt2II(CN)4(PH2CH2PH2)2]

Hong-Xing Zhang, Qingjiang Pan, 2004 .

Molecular-Level Insight of Cu(I) Complexes with the 7,8-Bis(diphenylphosphino)-7,8-dicarba-nido-undecaborate Ligand as a Thermally Activated Delayed Fluorescence Emitter: Luminescent Mechanism and Design Strategy.

Hong-Xing Zhang, Lu Shen, Ai-Min Ren, 2020, Inorganic chemistry.

A relativistic DFT probe of energetics and structural properties of catalytically important macrocyclic diuranium(III) complexes

Hong-Xing Zhang, Qingjiang Pan, Yuanru Guo, 2015 .

DFT evaluation of the electronic structures and spectroscopic properties of the self-assembled [Pt2M4(C ≡ CH)8] (M=Cu, Ag) clusters

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2009 .

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.

DFT/TDDFT investigation of the electronic structures and optoelectronic properties of phosphorescent iridium (III) complexes with non-conjugated cyclometalated carbene ligands

Jian Wang, Zai-Feng Xie, Fu-Quan Bai, 2011 .

Theoretical and experimental study on intramolecular charge-transfer in symmetric bi-1,3,4-oxadiazole derivatives

Hong-Xing Zhang, Haitao Wang, Fuquan Bai, 2015 .

Theoretical investigations of the aromaticity, stability and photophysical behaviors for expanded porphyrins

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2019, Chemical Physics Letters.

Protonation-triggered conversion between single- and triple-stranded helices with a visible fluorescence change.

Hong-Xing Zhang, Jie Zhang, Xu-Hui Jin, 2011, Angewandte Chemie.

Theoretical study and design of highly efficient platinum(II) complexes bearing tetradentate ligands for OLED

Hong-Xing Zhang, Yongan Tang, Fuquan Bai, 2016 .

Bisactinyl halogenated complexes: relativistic density functional theory calculation and experimental synthesis

Hong-Xing Zhang, Zhong‐Ming Sun, Qingjiang Pan, 2013 .

Direct evidence for the effect of lateral hydrogen bonding on the smectic phase

Hong-Xing Zhang, Haitao Wang, Fuquan Bai, 2011 .

Ab initio and DFT studies of the weakly bound nitrogen molecule complexes (N2)n (n=3–6)

Hong-Xing Zhang, Yong Dong Liu, Yan-bo Sun, 2003 .

The effect of the embedded o-carborane ligand on the photophysical properties of a cyclometalated Pt(II) complex: a theoretical investigation

Hong-Xing Zhang, Yu Zhang, Fuquan Bai, 2018 .

Theoretical investigation on the effect of ancillary ligand modification for highly efficient phosphorescent platinum( ii ) complex design

Hong-Xing Zhang, Rong-Lin Zhong, Fuquan Bai, 2017 .

Theoretical research on the effect of regulated π-conjugation on the photophysical properties of Ir(III) complexes.

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2015, Physical chemistry chemical physics : PCCP.

Theoretical understanding of ruthenium(II) based fluoride sensor derived from 4,5-bis(benzimidazol-2-yl)imidazole (H3ImBzim) and bipyridine: electronic structure and binding nature.

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2011, The journal of physical chemistry. A.

DFT and TD-DFT studies of phenothiazine based derivatives as fluorescent materials for semiconductor applications

Hong-Xing Zhang, Fuquan Bai, Shamsa Bibi, 2021 .

Theoretical studies on the electronic structures and optical properties of the thiophene oligomer containing 2-(trifluoromethyl) thieno [3, 4-b] thiophene moiety and the CF3 end-caps

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2012, Journal of Polymer Research.

Theoretical studies of the electronic structures and optical properties of stable blue-emitting polymer based on 4H-cyclopenta-[def]-phenanthrene

Hong-Xing Zhang, B. Xia, Tao Liu, 2008 .

Theoretical studies on the electronic structures and optical properties of the oligomers involving bipyridyl, thiophenyl and ethynyl groups

T. Liu, Hong-Xing Zhang, Xin Zhou, 2007 .

A CASSCF/CASPT2 study on the low-lying electronic states of the CH3SS and its cation

Hong-Xing Zhang, Wei Zhang, Fuquan Bai, 2012 .

CASSCF/CASPT2 calculation of the low-lying electronic states of the CH3Se neutral radical and its cation.

Hong-Xing Zhang, Fuquan Bai, Yueying Liu, 2010, The journal of physical chemistry. A.

The phosphorescence properties of a series of diarylethene-containing platinum complexes: the effect of ligand photoisomerization

Hong-Xing Zhang, Fuquan Bai, Shamsa Bibi, 2017 .

Theoretical investigation on the photoswitchable second-order nonlinear optical properties of a series of B(C6F5)2-coordinated dithienylethene derivatives

Wei Zhang, Hong-Xing Zhang, Xianhe Liu, 2017 .

Theoretical investigation on a series of novel S,S-dioxide diarylethenes with abnormal photochromic properties and design of new dyads

Hong-Xing Zhang, Fuquan Bai, Zhi-Xiang Zhang, 2015 .

Ab initio Study on Luminescence and Aurophilicity of a Dinuclear [(AuPH3)2(i‐mnt)] Complex (i‐mnt = isomer‐Malononitriledithiolate)

Qing-Jiang Pan, Hong-Xing Zhang, Qingjiang Pan, 2003 .

The induced current strengths and aromatic pathways of heteroporphyrins and their antiaromatic derivatives

Hong-Xing Zhang, Fuquan Bai, Jie Ren, 2015 .

Theoretical study on the electronic structures and properties of diindolocarbazole isomers

Hong-Xing Zhang, Fuquan Bai, Xi Chen, 2014 .

Theoretical investigation of ground- and excited-state properties of fluorenone–alkynyl Hg(II) complexes: The tuning of electronic spectroscopy

Hong-Xing Zhang, H. Fu, Qingjiang Pan, 2009 .

Theoretical studies on the structures and spectroscopic properties of rhenium(I) acetylide diimine complexes

T. Liu, Qingchuan Zheng, Hong-Xing Zhang, 2008 .

Theoretical analysis on magnetic properties of conjugated organic molecules containing borepin

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2013, Chemical Research in Chinese Universities.

Isovalent Gold(I), -(II), and -(III) and Mixed-Valent Gold(I)/Gold(III) Phosphorus Ylide Complexes. Combined ab Initio and Density Functional Study of Electronic Structures and Spectroscopic Properties

Hong-Xing Zhang, Qingjiang Pan, H. Fu, 2008 .

Iodo-BODIPY: a visible-light-driven, highly efficient and photostable metal-free organic photocatalyst

X. Jing, Hong-Xing Zhang, Zhigang Xie, 2013 .

Structural/electronic properties and reaction energies of a series of mono- and bis-uranyl dihalides equatorially coordinated by N/O ligands

Hong-Xing Zhang, Qingjiang Pan, Yuanru Guo, 2014, Journal of Molecular Modeling.

Theoretical studies on square-planar pincer platinum(II) complex and its SO2 adducts: SO2 detector and potential luminescent probe

Hong-Xing Zhang, Qingjiang Pan, Xin Zhou, 2007 .

What regulates the catalytic activities in AGE catalysis? An answer from quantum mechanics/molecular mechanics simulations.

Qingchuan Zheng, Hong-Xing Zhang, Yulai Zhang, 2017, Physical chemistry chemical physics : PCCP.

Detoxification of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) by cytochrome P450 enzymes: A theoretical investigation.

Qingchuan Zheng, Hong-Xing Zhang, Yong Wang, 2016, Journal of inorganic biochemistry.

A molecular dynamics and computational study of human KAT3 involved in KYN pathway

Hong-Xing Zhang, Liying Yu, Yu Xu, 2013, Science China Chemistry.

HOMOLOGY MODELING AND SUBSTRATE BINDING STUDY OF HUMAN KYNURENINE AMINOTRANSFERASE III

Qingchuan Zheng, Hong-Xing Zhang, Yu Xu, 2012 .

Electronic Structures and Spectroscopic Properties of [Pt(CNMe)2(CN)2]n (n = 1–4): A Theoretical Exploration of Promising Phosphorescent Materials

Hong-Xing Zhang, C. Che, Qingjiang Pan, 2007 .

Refine the evaluation of photophysical properties of organometallic chromophores under confined molecular crystal conditions.

Hong-Xing Zhang, Fuquan Bai, Shiping Wang, 2022, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Molecular design of organic dyes with diketopyrrolopyrrole for dye‐sensitized solar cell: A theoretical approach

Hong-Xing Zhang, Fuquan Bai, Jie Chen, 2014 .

Theoretical investigation on the spectroscopy prosperities of four isomers of an encoder molecule FGDTE

Hong-Xing Zhang, Fuquan Bai, Jian Wang, 2014 .

Theoretical study on the thermal cis - Trans isomerization of novel acylhydrazone photoswitches

Hong-Xing Zhang, Li-Ying Yu, Ting-Ting Yin, 2017 .

Theoretical investigation on the spectroscopic properties of furylfulgide with different substituents and design of novel bis‐furylfulgimide photochromes

Wei Zhang, Hong-Xing Zhang, Xianhe Liu, 2017 .

Dependence of multiplicity on conformation: ground states of o-, m- and p-phenylenediamine dications

Jingping Zhang, Hong-Xing Zhang, Maofa Ge, 1999 .

Theoretical analysis of electrochromism under redox of bis(3-thienyl)/(2-thienyl)hexafluorocyclopentene: effects of charged and substituted systems.

Hong-Xing Zhang, Fuquan Bai, Chui-Peng Kong, 2017, Physical chemistry chemical physics : PCCP.

CASPT2 and CASSCF studies on the low-lying electronic states of the HCCO radical and its anion

Hong-Xing Zhang, Yueying Liu, Zeng-Xia Zhao, 2009 .

Structure and stability of B6, B +6, and B −6 clusters

Hong-Xing Zhang, Q. Li, J. Yu, 2003 .

Exploring the mechanism of how tvMyb2 recognizes and binds ap65-1 by molecular dynamics simulations and free energy calculations.

Qingchuan Zheng, Hong-Xing Zhang, Weikang Li, 2016, Molecular bioSystems.

Exploring the interaction between human focal adhesion kinase and inhibitors: a molecular dynamic simulation and free energy calculations

Qingchuan Zheng, Hong-Xing Zhang, Jiuyu Zhan, 2016, Journal of biomolecular structure & dynamics.

A DFT study on the mechanism of palladium-catalysed tandem reaction of ortho-electron-deficient alkynyl-substituted aryl aldehydes with indoles

Hong-Xing Zhang, Zeng-Xia Zhao, Ying-Xue Zhao, 2020, Molecular Physics.

Control of Charge Carrier Dynamics in Plasmonic Au Films by TiOx Substrate Stoichiometry.

Hong-Xing Zhang, P. Hopkins, O. Prezhdo, 2020, The journal of physical chemistry letters.

Theoretical study on a high-efficient porphyrin-sensitizer in a local electric field: How does the local electric field affects the performance of dye-sensitized solar cells?

Hong-Xing Zhang, Qingjiang Pan, Miao Xie, 2015 .

Molecular simulation investigation on the interaction between barrier-to-autointegration factor or its Gly25Glu mutant and DNA

Qingchuan Zheng, Hong-Xing Zhang, Yu-Dong Shang, 2014, Journal of Molecular Modeling.

Exploring the mechanism how Marburg virus VP35 recognizes and binds dsRNA by molecular dynamics simulations and free energy calculations

Qingchuan Zheng, Hong-Xing Zhang, Qiao Xue, 2014, Biopolymers.

Exploring the mechanism how AF9 recognizes and binds H3K9ac by molecular dynamics simulations and free energy calculations

Qing-Chuan Zheng, Qingchuan Zheng, Hong-Xing Zhang, 2016, Biopolymers.

Insight into the urea binding and K166R mutation stabilizing mechanism of TlpB: Molecular dynamics and principal component analysis study

Qingchuan Zheng, Hong-Xing Zhang, Wen-Ting Chu, 2014, Chemical Research in Chinese Universities.

Design of D–A–π–A organic dyes with different acceptor and auxiliary acceptor for highly efficient dye-sensitized solar cells: a computational study

Hong Xia, Hong-Xing Zhang, Fuquan Bai, 2014 .

Molecular dynamics simulations study of influence of Tyr422Ala mutation on transcriptional enhancer activation domain 4 (TEAD4) and transcription co-activators complexes.

Rui-Juan Niu, Qingchuan Zheng, Hong-Xing Zhang, 2019, Journal of theoretical biology.

Analysis of a three-dimensional structure of human acidic mammalian chitinase obtained by homology modeling and ligand binding studies

Qing-Chuan Zheng, Qingchuan Zheng, Hong-Xing Zhang, 2009, Journal of molecular modeling.

Molecular simulation investigation on the interaction between barrier-to-autointegration factor dimer or its Gly25Glu mutant and LEM domain of emerin

Yan Wang, Ji-Long Zhang, Qing-Chuan Zheng, 2014, Comput. Biol. Chem..

First-principles investigation on the interfacial interaction and electronic structure of BiVO4/WO3 heterostructure semiconductor material

Hong-Xing Zhang, Fuquan Bai, Guang-Jin Zhao, 2021, Applied Surface Science.

Atomic Modulation of FeCo–Nitrogen–Carbon Bifunctional Oxygen Electrodes for Rechargeable and Flexible All‐Solid‐State Zinc–Air Battery

Wei Li, Nan Li, Hui Cheng, 2017 .

Water-soluble fluorescent probe for multiple ions detection based on different pH moderation

Hong-Xing Zhang, Fuquan Bai, Yuan Li, 2019, Organic Electronics.

Discovering the intermediate of dye regeneration in dye-sensitized solar cells: Theoretical investigations on the interaction between organic dye with different donors and X−/X3− (X = I, Br)

Hong-Xing Zhang, Fuquan Bai, Mo Xie, 2015 .

Theoretical studies on the interaction of ruthenium sensitizers and redox couple in different deprotonation situations.

Hong-Xing Zhang, Fuquan Bai, Wei Wei, 2014, The journal of physical chemistry. A.

Theoretical improvement of the specific inhibitor of human carbonic anhydrase VII

Ji-Long Zhang, Qing-Chuan Zheng, Hong-Xing Zhang, 2011, Comput. Biol. Chem..

Theoretical Study on the Photoinduced Electron Transfer Mechanisms of Different Peroxynitrite Probes.

Peng Miao, Z. Wang, J. Ferri, 2018, The journal of physical chemistry. A.

Intrinsic quantum efficiency enhancement in well-known Ir(III) complexes by virtue of a simple and controllable deuteriation strategy

Hong-Xing Zhang, Fuquan Bai, Yu Wang, 2018 .

Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes

Tao Liu, Jin-Sheng Gao, Bao-Hui Xia, 2007 .

2D-QSAR study, molecular docking, and molecular dynamics simulation studies of interaction mechanism between inhibitors and transforming growth factor-beta receptor I (ALK5)

Qing-Chuan Zheng, Qingchuan Zheng, Hong-Xing Zhang, 2018, Journal of biomolecular structure & dynamics.

Defect Interaction and Deformation in Graphene

Wencai Lu, C. Wang, K. Ho, 2020 .

Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory

Qingchuan Zheng, Hong-Xing Zhang, Zhongli Zhou, 2021, Frontiers in Chemistry.

Homology modelling and molecular dynamics study of human fatty acid amide hydrolase

Qingchuan Zheng, Hong-Xing Zhang, Hui-Ying Chu, 2009 .

Investigation of the molecular and mechanistic basis for the regioselective metabolism of midazolam by cytochrome P450 3A4.

Qingchuan Zheng, Hong-Xing Zhang, Ting-ting Fu, 2022, Physical chemistry chemical physics : PCCP.

Further studies into the photodissociation pathways of phenylperoxyl radicals

Hong-Xing Zhang, Xin-Sheng He, Zeng-Xia Zhao, 2015 .

Computational studies on the radiative and nonradiative processes of luminescent N-heteroleptic platinum(II) complexes

Hong-Xing Zhang, Shuang Huang, Baozhu Yang, 2015 .

Effect of different topological structures (D-π-D and D-π-A-π-D) on the optoelectronic properties of benzo[2,1-B:3,4-B́]dithiophene based donor molecules toward organic solar cells

Hong-Xing Zhang, Fuquan Bai, Shamsa Bibi, 2019, Solar Energy.

Theoretical studies of the structural, electronic and optical properties of carbazole‐based compounds

Hong-Xing Zhang, Fuquan Bai, Lei-Jiao Li, 2012 .

Quantum chemical modeling of 1,1-proton transfer reaction catalyzed by a cofactor-independent α-methylacyl-CoA racemase

Qingchuan Zheng, Hong-Xing Zhang, Xue Li, 2012 .

Theoretical design study on the origin of the improved phosphorescent efficiency of DPEphos quinoline-substituted derivatives for OLEDs

Hong-Xing Zhang, Hongmei Zhan, Yanxiang Cheng, 2021 .

Lattice distortion and electron charge redistribution induced by defects in graphene

C. Wang, K. Ho, Hong-Xing Zhang, 2016 .

Interaction Mechanism of the Germination Stimulants Karrikins and Their Receptor ShKAI2iB.

Hong-Xing Zhang, Jilong Zhang, Xiaoting Liu, 2020, The journal of physical chemistry. B.

MD Simulation Investigation on the Binding Process of Smoke-Derived Germination Stimulants to Its Receptor

Fei Hu, Qing-Chuan Zheng, Hong-Xing Zhang, 2019, J. Chem. Inf. Model..

Influence of one-dimensional TiO2 nanotube on interfacial electron transfer in dye-sensitized solar cells: Insights from theoretical investigation

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2018, Solar Energy.

Quantum investigation into intermolecular interactions between bisphenol A and 2-vinyl/4-vinylpyridine: Theoretical insight into molecular imprinting complexes

Hong-Xing Zhang, P. Zhang, B. Xia, 2017 .

Theoretical studies on metal-metal interaction, excited states, and spectroscopic properties of binuclear Au-Au, Au-Rh, and Rh-Rh complexes with diphosphine ligands: buildup of complexity from monomers to dimers.

Hong-Xing Zhang, Qingjiang Pan, Yuanru Guo, 2009, Inorganic chemistry.

Theoretical study on thermal cis-to-trans isomerization of BF2-coordinated azo compounds of the para-substitution with electron donating groups

Hong-Xing Zhang, Miao Xie, Fuquan Bai, 2016 .

Effect of External Electric Field on Substrate Transport of a Secondary Active Transporter

Ji-Long Zhang, Qing-Chuan Zheng, Hong-Xing Zhang, 2016, J. Chem. Inf. Model..

The molecular configuration of a DOPA/ST monolayer at the air-water interface: a molecular dynamics study.

Qingchuan Zheng, Hong-Xing Zhang, E. Peters, 2014, Physical chemistry chemical physics : PCCP.

Molecular dynamics simulation of a DOPA/ST monolayer on the Au(111) surface.

Hong-Xing Zhang, E. Peters, G. de With, 2013, Physical chemistry chemical physics : PCCP.

The molecular mechanism by which PIP(2) opens the intracellular G-loop gate of a Kir3.1 channel.

Hong-Xing Zhang, D. Logothetis, Xuanyu Meng, 2012, Biophysical journal.

Theoretical insights into the reductive metabolism of CCl4 by cytochrome P450 enzymes and the CCl4-dependent suicidal inactivation of P450.

Qingchuan Zheng, Hong-Xing Zhang, Yong Wang, 2014, Dalton transactions.

Theoretical study of substituent and charge effects on the thermal cis → trans isomerization of ortho-fluoroazobenzenes photoswitches

Hong-Xing Zhang, Ting-Ting Yin, Zeng-Xia Zhao, 2018 .

Anionic ancillary ligands in cyclometalated Ru(II) complex sensitizers improve photovoltaic efficiency of dye-sensitized solar cells: insights from theoretical investigations

Wei Li, Hong-Xing Zhang, Fuquan Bai, 2017 .

A theoretical study on the thermal cis–trans isomerization of azoheteroarene photoswitches

Hong-Xing Zhang, Ting-Ting Yin, Zeng-Xia Zhao, 2017 .

Regulating ancillary ligands of Ru(ii) complexes with square-planar quadridentate ligands for more efficient sensitizers in dye-sensitized solar cells: insights from theoretical investigations.

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2016, Physical chemistry chemical physics : PCCP.

Enhancing Electron Injection in Dye‐Sensitized Solar Cells by Adopting W6+‐Doped TiO2 Nanowires: A Theoretical Study

Hong-Xing Zhang, Fuquan Bai, Jian Wang, 2015 .

Theoretical studies of fluorine substituent effect on organic photo-sensitizers in dye sensitized solar cells

Hong-Xing Zhang, Miao Xie, Fuquan Bai, 2015 .

Theoretical studies of electronic and optical properties of the triphenylamine-based organic dyes with diketopyrrolopyrrole chromophore

Hong Xia, Hong-Xing Zhang, Fuquan Bai, 2015 .

Theoretical investigation of triphenylamine-based sensitizers with different π-spacers for DSSC.

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

DFT and TD-DFT study on the electronic structures and phosphorescent properties of 6-phenyl-2,2'-bipyridine tridentate iridium(III) complexes and their isomer.

Hong-Xing Zhang, Qingjiang Pan, Fuquan Bai, 2012, Dalton transactions.

Constant pH molecular dynamics (CpHMD) and molecular docking studies of CquiOBP1 pH-induced ligand releasing mechanism

Qingchuan Zheng, Hong-Xing Zhang, Wen-Ting Chu, 2013, Journal of Molecular Modeling.

Heparin makes differences: a molecular dynamics simulation study on the human βII-tryptase monomer.

Qingchuan Zheng, Hong-Xing Zhang, Chui-Peng Kong, 2015, Molecular bioSystems.

Theoretical study on the neutral and ionic Cu(I) phosphorescent complexes with 2-(2′-quinolyl)benzimidazole and phosphine mixed ligand

Hong-Xing Zhang, Yanxiang Cheng, Luyi Zou, 2016 .

Density functional study on the effect of substituent group for the monomer of donor‐acceptor copolymer

Hong-Xing Zhang, Fuquan Bai, Baozhu Yang, 2010 .

Theoretical studies of heteroatom-doping in TiO2 to enhance the electron injection in dye-sensitized solar cells

Hong-Xing Zhang, Fuquan Bai, Shamsa Bibi, 2015 .

Molecular dynamic studies on Langmuir monolayers of stearic acid

Qingchuan Zheng, Hong-Xing Zhang, Chui-Peng Kong, 2013, Chemical Research in Chinese Universities.

Probing the effect of substituent groups in Ir(III) bis-tridentate complexes during deep-blue phosphorescent illuminating

Hong-Xing Zhang, Fuquan Bai, Yuxin Tian, 2020 .

Molecular dynamics investigations of BioH protein substrate specificity for biotin synthesis

Qingchuan Zheng, Hong-Xing Zhang, Qiao Xue, 2016, Journal of biomolecular structure & dynamics.

Theoretical investigation of the adsorption, IR, and electron injection of hydroxamate anchor at the TiO2 anatase (1 0 1) surface

Hong-Xing Zhang, L. Rego, Fuquan Bai, 2014 .

How does graphene enhance the photoelectric conversion efficiency of dye sensitized solar cells? An insight from a theoretical perspective

Wei Li, Hong-Xing Zhang, Roberts Eglitis, 2019, Journal of Materials Chemistry A.

Lighting Silver(I) Complexes for Solution-Processed Organic Light-Emitting Diodes and Biological Applications via Thermally Activated Delayed Fluorescence.

G. Cheng, Hong-Xing Zhang, C. Che, 2020, Inorganic chemistry.

Computer simulations of the adsorption and diffusion processes of 1-butene in MCM-22 zeolite

Qingchuan Zheng, Hong-Xing Zhang, H. Fu, 2009 .

Theoretical study on hydrogen storage capacity of expanded h-BN systems

Hong-Xing Zhang, Roberts Eglitis, Shamsa Bibi, 2017 .

Molecular Dynamic Investigations of the Mutational Effects on Structural Characteristics and Tunnel Geometry in CYP17A1

Yan Wang, Ji-Long Zhang, Ying-Lu Cui, 2013, J. Chem. Inf. Model..

Novel Carbon Nanotubes Rolled from 6,6,12-Graphyne: Double Dirac Points in 1D Material

Hong-Xing Zhang, Yuchen Ma, Roberts Eglitis, 2017 .

From determination of the fugacity coefficients to estimation of hydrogen storage capacity: A convenient theoretical method

Hong-Xing Zhang, Roberts Eglitis, R. Jia, 2015 .

Certain doping concentrations caused half-metallic graphene

Hong-Xing Zhang, Roberts Eglitis, R. Jia, 2017 .

CATALYTIC MECHANISM OF ALL-TRANS-RETINOIC ACID 4-HYDROXYLATION MEDIATED BY CYTOCHROME P450 2C8: HOW DOES ARGININE 241 AFFECT THE C–H BOND ACTIVATION?

Rui-Juan Niu, Qingchuan Zheng, Hong-Xing Zhang, 2013 .

Insights into the effects of mutations on Cren7-DNA binding using molecular dynamics simulations and free energy calculations.

Qingchuan Zheng, Hong-Xing Zhang, Lin Chen, 2015, Physical chemistry chemical physics : PCCP.

Theoretical Study of Metallophilic Interactions and Excited States of Heterobimetallic d10−d8 Complexes with Bridging Ligands: The Tuning of Electronic Spectroscopy

Hong-Xing Zhang, Qingjiang Pan, Yuanru Guo, 2010 .

Arranging strategies for A-site cations: impact on the stability and carrier migration of hybrid perovskite materials

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2020 .

A quantum mechanics study on the reaction mechanism of chalcone formation from p-coumaroyl-CoA and malonyl-CoA catalyzed by chalcone synthase

Qingchuan Zheng, Hong-Xing Zhang, Dai-lin Li, 2009 .

Mechanistic Study on CpRh(III)-Catalyzed [3 + 2] Annulation of Aniline Derivatives with Vinylsilanes: A DFT Study.

Hong-Xing Zhang, Zeng-Xia Zhao, Na Kang, 2023, The Journal of organic chemistry.

Insights into the epimerization activities of RaCE and pAGE: the quantum mechanics/molecular mechanics simulations

Qingchuan Zheng, Hong-Xing Zhang, Yulai Zhang, 2015 .

A novel soft template strategy to fabricate mesoporous carbon/graphene composites as high-performance supercapacitor electrodes

Hong-Xing Zhang, H. Fu, Chungui Tian, 2012 .

The influence of an inner electric field on the performance of three types of Zn-porphyrin sensitizers in dye sensitized solar cells: a theoretical study

Hong-Xing Zhang, Yueqing Zheng, Miao Xie, 2016 .

Theoretical studies on spectroscopic properties of ruthenium sensitizers absorbed to TiO2 film surface with connection mode for DSSC

Jian Wang, Jie Chen, Zai-Feng Xie, 2012 .

Novel 2D boron nitride with optimal direct band gap: A theoretical prediction

Hong-Xing Zhang, Roberts Eglitis, Fengjiao Li, 2021, Applied Surface Science.

Investigation of properties of Mg(n) clusters and their hydrogen storage mechanism: a study based on DFT and a global minimum optimization method.

Hong-Xing Zhang, R. Jia, Chui-Peng Kong, 2015, The journal of physical chemistry. A.

The first principle study on the spectra of FPt monomer and its excimer

Hong-Xing Zhang, Qingjiang Pan, Xin Zhou, 2011 .

A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method

Chia-Chung Sun, Hong-Xing Zhang, Ke-Li Han, 2007, J. Comput. Chem..

Theoretical studies on the dihydrogen bonding between shortchain hydrocarbon and magnesium hydride

Hong-Xing Zhang, Fuquan Bai, Li Li, 2014, Chemical Research in Chinese Universities.

In Silico Study of Membrane Lipid Composition Regulating Conformation and Hydration of Influenza Virus B M2 Channel

Yue Zhang, Hong-Xing Zhang, Qingchuan Zheng, 2020, J. Chem. Inf. Model..

Serum levels of 25-hydroxyvitamin D predicts infarct volume and mortality in ischemic stroke patients

Hong-Xing Zhang, Jian Wang, Zhong Nie, 2017, Journal of Neuroimmunology.

Theoretical investigation on remote-control photocycloreversion of dithienylethene driven by azobenzene chromophores.

Hong-Xing Zhang, Fuquan Bai, Li Li, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Strategies on Cyclometalating Ligand Substitution of Several Ir(III) Complexes: Theoretical Investigation of Different Molecular Behaviors

Hong-Xing Zhang, Fuquan Bai, I. Szilágyi, 2018, Organometallics.

The influence of a dye–TiO2 interface on DSSC performance: a theoretical exploration with a ruthenium dye

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2016 .

What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells? Insights from Theoretical Investigation.

Hong-Xing Zhang, L. Rego, Fuquan Bai, 2014, The journal of physical chemistry letters.

Computational modelling of novel inhibitors targeting the human GSTP1*D homology domain

Qingchuan Zheng, Hong-Xing Zhang, Li-Ying Yu, 2013 .

Highly-efficient sensitizer with zinc porphyrin as building block: Insights from DFT calculations

Hong-Xing Zhang, Yuan Sun, Wei Li, 2018, Solar Energy.

DFT/TD‐DFT investigation on Ir(III) complexes with N‐heterocyclic carbene ligands: Geometries, electronic structures, absorption, and phosphorescence properties

Xin Zhou, Qing-Chuan Zheng, Hong-Xing Zhang, 2009, J. Comput. Chem..

Theoretical studies on the electronic structures and spectroscopic properties for a series of Osmium(II)-2,2′,6′,2′′-terpyridine complexes

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2008 .

Giant piezoelectricity in B/N doped 4,12,2-graphyne

Hong-Xing Zhang, Roberts Eglitis, R. Jia, 2020 .

On the viability of cyclometalated Ru(II) complexes as dyes in DSSC regulated by COOH group, a DFT study.

Hong-Xing Zhang, Qingjiang Pan, Fuquan Bai, 2011, Physical chemistry chemical physics : PCCP.

Mechanism of a pH-induced peptide inserting into a POPC bilayer: a molecular dynamic study.

Qingchuan Zheng, Hong-Xing Zhang, Ying-Lu Cui, 2014, Current pharmaceutical biotechnology.

Stability and reactivities based on moment analysis

Yuansheng Jiang, Hong-Xing Zhang, Yuansheng Jiang, 1989 .

Influence of hyperthermophilic protein Cren7 on the stability and conformation of DNA: insights from molecular dynamics simulation and free energy analysis.

Qingchuan Zheng, Hong-Xing Zhang, Wen-Ting Chu, 2012, The journal of physical chemistry. B.

Insights into the thermal stabilization and conformational transitions of DNA by hyperthermophile protein Sso7d: molecular dynamics simulations and MM-PBSA analysis

Qingchuan Zheng, Hong-Xing Zhang, Wen-Ting Chu, 2012, Journal of biomolecular structure & dynamics.

Theoretical Studies of Titanium Dioxide for Dye-Sensitized Solar Cell and Photocatalytic Reaction

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2017 .

Nickel-catalyzed carboxylation of aryl zinc reagent with CO2: A theoretical and experimental study

Hong-Xing Zhang, Mei-Yan Wang, Roberts Eglitis, 2019, Journal of CO2 Utilization.

Zinc‐Air Batteries: Atomic Modulation of FeCo–Nitrogen–Carbon Bifunctional Oxygen Electrodes for Rechargeable and Flexible All‐Solid‐State Zinc–Air Battery (Adv. Energy Mater. 13/2017)

Wei Li, Hong-Xing Zhang, Z. Hou, 2017 .

Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes [Ir(ppy)2X2]−

Hong-Xing Zhang, B. Xia, Tao Liu, 2008 .

Theoretical studies on structures and spectroscopic properties of a series of novel mixed-ligand Ir(III) complexes [Ir(Mebib)(ppy)X].

Tao Liu, Bao-Hui Xia, T. Liu, 2007, Dalton transactions.

Theoretical investigation on the electronic structures and spectroscopic properties as well as the features as dyes in dye-sensitized solar cells of quinonoid containing Re(I) complexes

Hong-Xing Zhang, P. Zhang, B. Xia, 2018 .

How Does (E)-2-(Acetamidomethylene)succinate Bind to Its Hydrolase? From the Binding Process to the Final Result

Qingchuan Zheng, Hong-Xing Zhang, Zheng-Qiang Li, 2013, PloS one.

Computational insight into newly anomalous delayed fluorescence emitters based on D-A-A structures.

Hong-Xing Zhang, Fuquan Bai, Xue-Wen Fan, 2020, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Comparative study on the photophysical properties between carbene‐based Fe (II) and Ru (II) complexes

Hong-Xing Zhang, Fuquan Bai, Jie Chen, 2020 .

Molecular basis of the recognition of FMN by a HAD phosphatase TON_0338.

Rui-Juan Niu, Qingchuan Zheng, Hong-Xing Zhang, 2016, Journal of molecular graphics & modelling.

Ab Initio Studies on Metal−Metal Interaction and 3[σ*(d)σ(s)] Excited State of the Binuclear Au(I) Complexes Formed by Phosphine and/or Thioether Ligands

Hong-Xing Zhang, Qingjiang Pan, 2004 .

Phosphorescent Ir(III) complexes bearing the unique PPh2 unit: The electronic structures, optical properties and phosphorescence mechanism from TD-DFT investigation

Hong-Xing Zhang, Z. Tian, Fuquan Bai, 2012 .

Mutation and low pH effect on the stability as well as unfolding kinetics of transthyretin dimer.

Qingchuan Zheng, Hong-Xing Zhang, Wen-Ting Chu, 2014, Biophysical chemistry.

Molecular Dynamics Simulations Suggest Ligand’s Binding to Nicotinamidase/Pyrazinamidase

Qing-Chuan Zheng, Qingchuan Zheng, Hong-Xing Zhang, 2012, PloS one.

Theoretical studies on the spectroscopic properties of porphyrin derivatives for dye-sensitized solar cell application

Hong Xia, Hong-Xing Zhang, Miao Xie, 2015 .

Tight-binding calculation studies of vacancy and adatom defects in graphene

Wencai Lu, C. Wang, K. Ho, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Dipoles in 4,12,4-graphyne

Hong-Xing Zhang, Roberts Eglitis, Shamsa Bibi, 2021 .

Elastic, electronic and optical properties of boron- and nitrogen-doped 4,12,4-graphyne nanosheet

Hong-Xing Zhang, Roberts Eglitis, Peng Zhang, 2020 .

Theoretical studies of the reaction of hydroxyl radical with cyclopentane (C5H10)

Hong-Xing Zhang, A. Yu, 2014 .

Performance Regulation of Thieno[3,2-b]benzothiophene π-Spacer-Based D-π-A Organic Dyes for Dye-Sensitized Solar Cell Applications: Insights From Computational Study

Hong-Xing Zhang, Xiaoyin Xie, Fuquan Bai, 2019, Front. Chem..

Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations

Wei Li, Hong-Xing Zhang, Jian-feng Tang, 2018, Electrochimica Acta.

Rational design of metal-free organic D-π-A dyes in dye-sensitized solar cells: Insight from density functional theory (DFT) and time-dependent DFT (TD-DFT) investigations

Hong-Xing Zhang, Wei Li, Teng-Fei Lu, 2018, Organic Electronics.

The effect of D–[De–π–A]n (n = 1, 2, 3) type dyes on the overall performance of DSSCs: a theoretical investigation

Hong-Xing Zhang, R. Jia, Wei Wei, 2017 .

The effect of relative position of the π-spacer center between donor and acceptor on the overall performance of D-π-A dye: a theoretical study with organic dye

Hong-Xing Zhang, R. Jia, Jie Chen, 2017 .

Fine-tuning π-spacer for high efficiency performance DSSC: A theoretical exploration with D−π−A based organic dye

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2017 .

Planar amine-based dye features the rigidified O-bridged dithiophene π-spacer: A potential high-efficiency sensitizer for dye-sensitized solar cells application

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2015 .

Optical properties of dye based on hydroxamate improved with designed tridentate ligands for dye sensitized solar cell: a theoretical study

Hong-Xing Zhang, Jie Chen, Jian Wang, 2015, Chemical Research in Chinese Universities.

DFT investigation on the reaction mechanism catalyzed by α-phosphomannomutase1 in protonated/deprotonated states

Qingchuan Zheng, Hong-Xing Zhang, Hui-Ying Chu, 2011, Journal of molecular modeling.

How does the porphyrin-like vacancy affect the spectral properties of graphene quantum dots? A theoretical study

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

The influence of residue in the position of 116 on the inhibitory potency of TH588 for MTH1.

Rui-Juan Niu, Qingchuan Zheng, Hong-Xing Zhang, 2018, Journal of molecular graphics & modelling.

A comparative analysis of binding sites between mouse CYP2C38 and CYP2C39 based on homology modeling, molecular dynamics simulation and docking studies.

Qing-Chuan Zheng, Qingchuan Zheng, Hong-Xing Zhang, 2009, Biochimica et biophysica acta.

Conformational Transition of Key Structural Features Involved in Activation of ALK Induced by Two Neuroblastoma Mutations and ATP Binding: Insight from Accelerated Molecular Dynamics Simulations.

Qingchuan Zheng, Hong-Xing Zhang, Mu-Yang He, 2018, ACS chemical neuroscience.

Structural features and dynamic investigations of the membrane-bound cytochrome P450 17A1.

Qingchuan Zheng, Hong-Xing Zhang, Qiao Xue, 2015, Biochimica et biophysica acta.

Mechanism of Ir(ppy)2(N--N)+ (N--N = 2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline) sensor for F-, CF3COOH, and CH3COO-: density functional theory and time-dependent density functional theory studies.

T. Liu, Qingchuan Zheng, Hong-Xing Zhang, 2008, The journal of physical chemistry. A.

Interesting spin state properties of iron(II) polypyridine complex substituted by fluorine: A theoretical study

Hong-Xing Zhang, Rong-Lin Zhong, Fuquan Bai, 2020 .

Theoretical study on the excited state decay properties of iron(ii) polypyridine complexes substituted by bromine and chlorine

Hong-Xing Zhang, Fuquan Bai, Jie Chen, 2019, RSC advances.

Investigating detailed mechanism of hydrogen molecules adsorbing on single‐wall carbon nanotubes using fitted force field parameters containing carbon–carbon interactions

Xin Gao, Ran Jia, Chui-Peng Kong, 2018, J. Comput. Chem..

The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation

Hong-Xing Zhang, Rong Zhang, Jinghai Zhang, 2013, Journal of Molecular Modeling.

Investigation of ligand selectivity in CYP3A7 by molecular dynamics simulations

Qingchuan Zheng, Hong-Xing Zhang, Ying-Lu Cui, 2015, Journal of biomolecular structure & dynamics.

Theoretical Studies on Structural and Spectroscopic Properties of Photoelectrochemical Cell Ruthenium Sensitizers―the Derivatives of N3

Hong-Xing Zhang, Qingjiang Pan, Fuquan Bai, 2013 .