Chengbu Liu

发表

Theoretical study of the dynamics and thermal mechanisms of the reaction: Dehydration of glycerol to glycidol

Changqiao Zhang, Wenqi Sun, Jing-Xin Liu, 2010 .

Novel chemical sensor for cyanides: boron-doped carbon nanotubes.

Chengbu Liu, Dongju Zhang, Dongju Zhang, 2006, The journal of physical chemistry. B.

QM/MM investigation on the catalytic mechanism of Bacteroides thetaiotaomicron α-glucosidase BtGH97a.

C. Liu, Jinhu Wang, Yongjun Liu, 2012, Biochimica et biophysica acta.

Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor

F. Liu, Likai Du, Cuihuan Geng, 2015 .

Reexamination of CO formation during formic acid decomposition on the Pt(1 1 1) surface in the gas phase

Peng Liu, Dongju Zhang, Chengbu Liu, 2016 .

Theoretical study of the mechanism of formic acid decomposition on the PdAg(111) surface

P. Liu, Dongju Zhang, Ying-ying Wang, 2016 .

Reexamination of formic acid decomposition on the Pt(111) surface both in the absence and in the presence of water, from periodic DFT calculations

C. Liu, Dongju Zhang, Y. Qi, 2015 .

Comparative theoretical study of formic acid decomposition on PtAg(111) and Pt(111) surfaces

Jun Gao, Dongju Zhang, Y. Qi, 2015 .

Theoretical Study of the Oxidation of Formic Acid on the PtAu(111) Surface in the Continuum Water Solution Phase

Dongju Zhang, W. Zhong, Chengbu Liu, 2012 .

Mechanism of N2O Formation During NO Reduction on the Au(111) Surface

Chengbu Liu, Dongju Zhang, Dongju Zhang, 2010 .

A Study of π–π Interaction in High Performance Liquid Chromatography by Molecular Modeling

H. Aboul‐Enein, Guosheng Yang, S. Yuan, 2004 .

Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: electronic and vibrational properties.

Guozan Yuan, C. Liu, Wenqi Sun, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Theoretical prediction of a novel inorganic fullerene-like family of silicon–carbon materials

C. Liu, Dongju Zhang, Ruoxi Wang, 2005 .

The Dual Role of Gold(I) Complexes in Photosensitizer-Free Visible-Light-Mediated Gold-Catalyzed 1,2-Difunctionalization of Alkynes: A DFT Study.

Rongxiu Zhu, Dongju Zhang, Chengbu Liu, 2018, Chemistry.

The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study.

Jun Gao, Likai Du, Dongju Zhang, 2012, Organic & biomolecular chemistry.

Theoretical investigation on the chiral diamine-catalyzed epoxidation of cyclic enones: mechanism and effects of cocatalyst.

Rongxiu Zhu, Dongju Zhang, Ping Lv, 2012, The journal of physical chemistry. A.

Statistical mechanics in rotationally inelastic scattering of molecules from surface within the dynamical Lie algebraic method

Yuansheng Jiang, Da-ren Guan, C. Liu, 2002 .

Mechanistic study of Selectfluor-mediated digold-catalyzed Csp3-Csp2 coupling reaction

Cuihuan Geng, Rongxiu Zhu, Chengbu Liu, 2020 .

Theoretical investigation of gold-catalyzed oxidative Csp3–Csp2 bond formation via aromatic C–H activation

Cuihuan Geng, Rongxiu Zhu, C. Liu, 2015 .

Revised role of selectfluor in homogeneous Au-catalyzed oxidative C-O bond formations.

S. Wheeler, Cuihuan Geng, Rongxiu Zhu, 2014, Chemistry.

The mechanism for the formation of OH radicals in condensed-phase water under ultraviolet irradiation.

Min Wei, Yuchen Ma, C. Liu, 2017, Physical chemistry chemical physics : PCCP.

A comparison of transition state of phenol in H-atom abstraction by methyl and methylperoxyl radicals

You-min Sun, Junsen Wu, Chengbu Liu, 2007 .

New Insight into the Decomposition Mechanism of Formic Acid on Pd(111): Competing Formation of CO2 and CO

Dongju Zhang, Y. Qi, Ying-ying Wang, 2014 .

Theoretical elucidation of the dual role of [HMIm]BF4 ionic liquid as catalyst and extractant in the oxidative desulfurization of dibenzothiophene

C. Liu, Dongju Zhang, Zhe Han, 2015 .

Selective deposition of organic molecules onto different densely packed self-assembled monolayers: A molecular dynamics study

Shiling Yuan, L. Chi, Michael Hirtz, 2011 .

Theoretical investigation on second-order nonlinear optical properties of (dicyanomethylene)-pyran derivatives

Y. Liu, Yongjun Liu, Dongju Zhang, 2001 .

DFT description on electronic structure and optical absorption properties of anionic S-doped anatase TiO2.

F. Tian, Chengbu Liu, 2006, The journal of physical chemistry. B.

A density functional theory study on the catalytic mechanism of hydroxycinnamoyl‐CoA hydratase‐lyase

Guangcai Ma, Yongjun Liu, Lixin Wei, 2014 .

Theoretical elucidation on the antioxidant mechanism of curcumin: a DFT study.

Hong-yu Zhang, You-min Sun, Dezhan Chen, 2002, Organic letters.

Theoretical study on the interactions between methanol and imidazolium-based ionic liquids

C. Liu, Dongju Zhang, Xueying Zhu, 2011, Journal of molecular modeling.

A THEORETICAL INVESTIGATION OF THE INTERACTIONS BETWEEN CELLULOSE AND 1-BUTYL-3-METHYLIMIDAZOLIUM CHLORIDE

Jinxin Guo, Chengbu Liu, Dongju Zhang, 2010 .

Theoretical study of the mechanism for the Markovnikov addition of imidazole to vinyl acetate catalyzed by the ionic liquid [bmIm]OH.

Fang Wang, Chengbu Liu, Dongju Zhang, 2007, The journal of physical chemistry. A.

THEORETICAL INVESTIGATION OF THE HIGH-SPIN "Fe-PROXIMAL OXYGEN" CATALYTIC MECHANISM OF RAT CYSTEINE DIOXYGENASE

Jun Gao, Likai Du, C. Liu, 2013 .

Interactions of Zn(II) with single and multiple amino acids. Insights from density functional and ab initio calculations.

Gang Yang, Lijun Zhou, Rongxiu Zhu, 2012, Journal of mass spectrometry : JMS.

How do the thiolate ligand and its relative position control the oxygen activation in the cysteine dioxygenase model?

Jun Gao, Dongju Zhang, Xin Che, 2012, The journal of physical chemistry. A.

Metal vs. chalcogen competition in the catalytic mechanism of cysteine dioxygenase.

Jun Gao, Yongjun Liu, Xin Che, 2013, Journal of inorganic biochemistry.

A comparative theoretical study of the catalytic activities of Au2- and AuAg- dimers for CO oxidation

P. Liu, Dongju Zhang, Ke Song, 2012, Journal of Molecular Modeling.

ORDERED MICROPHASES OF SYMMETRIC DIBLOCK COPOLYMER IN SELECTIVE SOLVENT: DISSIPATIVE PARTICLE DYNAMICS SIMULATION AND RADIAL DISTRIBUTION FUNCTION ANALYSIS

Changqiao Zhang, Hainan Sun, Baiqing Li, 2011 .

Theoretical study for pyridinium-based ionic liquid 1-ethylpyridinium trifluoroacetate: synthesis mechanism, electronic structure, and catalytic reactivity.

C. Liu, Dongju Zhang, Xueying Zhu, 2011, The journal of physical chemistry. A.

Theoretical study on the Diels–Alder reaction of cyclopentadiene with methacrolein catalyzed by diethylimidazolium cation

C. Liu, Dongju Zhang, Chen Ma, 2007 .

Optical properties of acene molecules and pentacene crystal from the many-body Green's function method.

Yuchen Ma, Tingwei Chen, C. Liu, 2016, Physical chemistry chemical physics : PCCP.

A polarizable ellipsoidal force field for halogen bonds

Lili Wang, Jun Gao, Likai Du, 2013, J. Comput. Chem..

Theoretical study on the deglycosylation mechanism of rice BGlu1 β‐glucosidase

Jun Gao, Q. Hou, Jinhu Wang, 2013 .

QM/MM studies on the glycosylation mechanism of rice BGlu1 β-glucosidase.

Q. Hou, Jinhu Wang, Yongjun Liu, 2011, Journal of molecular graphics & modelling.

Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor

Jun Gao, Huiliang Li, Xin Che, 2014, Theoretical Chemistry Accounts.

Structures and photoelectric properties of five benzotrithiophene isomers-based donor-acceptor copolymers.

Yuchen Ma, C. Liu, Yongjun Liu, 2016, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Surface behavior of a model surfactant: a theoretical simulation study.

Hui Yan, Kai Lv, S. Yuan, 2010, Journal of colloid and interface science.

Density functional theory study of BnC (n = 1-7) clusters

Rongxiu Zhu, C. Liu, Dongju Zhang, 2007 .

Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory.

X. Hao, Yuchen Ma, J. Mu, 2014, The Journal of chemical physics.

First-principle conformational analysis of glycine residues in the αβ-tubulin dimer

Gang Yang, Y. Zu, Yu-jie Fu, 2009, Interdisciplinary Sciences: Computational Life Sciences.

Effects of side chains in gas-phase amino acids: Conformational analysis and relative stabilities

Gang Yang, Y. Zu, Yu-jie Fu, 2009 .

Adsorption of histidine and histidine-containing peptides on Au(1 1 1): A molecular dynamics study

Shiling Yuan, Hui Yan, Zhen Xu, 2011 .

Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids.

Z. Lan, Likai Du, Cuihuan Geng, 2016, The journal of physical chemistry. B.

Structure of 1-butylpyridinium tetrafluoroborate ionic liquid: quantum chemistry and molecular dynamic simulation studies.

Chengbu Liu, Baofu Qiao, Dongju Zhang, 2010, The journal of physical chemistry. A.

Molecular dynamics simulations on tetraalkylammonium interactions with dodecyl sulfate micelles at the air/water interface

Shiling Yuan, Guokui Liu, Yaoyao Wei, 2016 .

Theoretical study of the reactions of 2-chlorophenol over the dehydrated and hydroxylated silica clusters.

Dongju Zhang, Wenxiao Pan, W. Zhong, 2012, The journal of physical chemistry. A.

Charge-transfer excited states in aqueous DNA: Insights from many-body Green's function theory.

M. Rohlfing, Yuchen Ma, J. Mu, 2014, Physical review letters.

Density functional studies of the reactivity in the C–F bond activation of fluoromethane by bare lanthanum monocation

C. Liu, Dongju Zhang, Changqiao Zhang, 2001 .

Theoretical Insight into the Mechanism of CO Inserting into the N–H Bond of the Iron(II) Amido Complex (dmpe)2Fe(H)(NH2): An Unusual Self-Promoted Reaction

C. Liu, Dongju Zhang, Siwei Bi, 2012 .

Theoretical illustration on the catalytic effect of alanine methyl ester nitrate ionic liquid on the Diels-Alder reaction between cyclopentadiene and methacrylate

C. Liu, Dongju Zhang, Jianqiang Liu, 2012 .

Electron transfers in proteins: investigations with a modified through-bond coupling model.

Gang Yang, Ye-fei Wang, C. Liu, 2009, Physical review. E, Statistical, nonlinear, and soft matter physics.

A novel aluminum-doped carbon nanotubes sensor for carbon monoxide

Chengbu Liu, Ruoxi Wang, Dongju Zhang, 2007 .

Hole polarons in poly(G)-poly(C) and poly(A)-poly(T) DNA molecules

Chengbu Liu, Peng Cui, C. Liu, 2008 .

Where do photogenerated holes at the g-C3N4/water interface go for water splitting: H2O or OH-?

Min Wei, Yuchen Ma, C. Liu, 2018, Nanoscale.

DFT study of Ni/NHC-catalyzed C–H alkylation of fluoroarenes with alkenes to synthesize fluorotetralins: mechanism, chemoselectivity of C–H vs. C–F bond activation, and regio- and enantioselectivities of C–H bond activation

Dongju Zhang, Xia Zhao, Chengbu Liu, 2021 .

Potential High-Capacity Hydrogen Storage Medium: Hydrogenated Silicon Fullerenes

Dongju Zhang, Chengbu Liu, A. C. Ma, 2007 .

Theoretical study of the mechanism of two successive N-methylene C–H bond activations on a phosphine-tethered N-heterocyclic carbene on a triruthenium carbonyl cluster

C. Liu, Dongju Zhang, Jing Yan, 2016 .

Mechanism of the sequential activation of two C–H bonds of a NHC N-methyl group on a triruthenium carbonyl cluster

C. Liu, Dongju Zhang, Jing Yan, 2015, Theoretical Chemistry Accounts.

Polaron transport between DNA segments: annihilating and creating

Jian Wu, Peng Cui, Guiqing Zhang, 2009 .

The nitrene cycloaddition on the sidewall of armchair single-walled carbon nanotubes

Guichang Wang, Zunsheng Cai, Xuezhuang Zhao, 2006 .

Theoretical Insight into Ligand- and Counterion-Controlled Regiodivergent Reactivity in Synthesis of Borylated Furans: 1,2-H vs 1,2-B Migration

Rongxiu Zhu, Dongju Zhang, Chengbu Liu, 2018, ACS Catalysis.

Mechanistic Study on the Decarboxylative sp3 C-N Cross-Coupling between Alkyl Carboxylic Acids and Nitrogen Nucleophiles via Dual Copper and Photoredox Catalysis.

Rongxiu Zhu, Dongju Zhang, Xia Zhao, 2019, Inorganic chemistry.

Theoretical study on the magneto-structural correlation in imidazolate-bridged Cu(II) binuclear complexes

C. Liu, Siwei Bi, You-min Sun, 2004 .

Theoretical studies on the interaction of modified pyrimidines and purines with purine riboswitch.

C. Liu, Xianghua Meng, Yongjun Liu, 2009, Journal of molecular graphics & modelling.

Toward the development of the potential with angular distortion for halogen bond: a comparison of potential energy surfaces between halogen bond and hydrogen bond.

Chengbu Liu, Fuzhen Bi, Bo Song, 2014, The journal of physical chemistry. A.

Decarboxylation of pyrrole-2-carboxylic acid: A DFT investigation

C. Liu, Xueli Cheng, K. Tang, 2010 .

Electron delocalization and charge transfer in polypeptide chains.

Ye-fei Wang, Zhang-yu Yu, Jian Wu, 2009, The journal of physical chemistry. A.

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

Wenli Zou, Chengbu Liu, Yunlong Xiao, 2005, The Journal of chemical physics.

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

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

Geometrical and electronic structures of the dication and ion pair in the geminal dicationic ionic liquid 1,3-bis[3-methylimidazolium-yl]propane bromide

C. Liu, Dongju Zhang, Changqiao Zhang, 2009 .

Spin-state energies of heme-related models from spin-flip TDDFT calculations.

H Zhao, Jun Gao, Changfeng Fang, 2016, Physical chemistry chemical physics : PCCP.

Mechanistic Insights into Formaldehyde-Blocked Lignin Condensation: A DFT Study

C. Liu, Dongju Zhang, Xueli Mu, 2019, The Journal of Physical Chemistry C.

Delocalization and electron transfer in polypeptides with different secondary structures

C. Liu, Yefei Wang, Chengbu Liu, 2010 .

Docking and molecular dynamics studies toward the binding of new natural phenolic marine inhibitors and aldose reductase.

Yongjun Liu, Y. Suo, Baoping Ling, 2009, Journal of molecular graphics & modelling.

A theoretical model investigation of peptide bond formation involving two water molecules in ribosome supports the two-step and eight membered ring mechanism

Jun Gao, Dongju Zhang, Qiang Wang, 2015 .

The structures and properties of halogen bonds involving polyvalent halogen in complexes of FXOn (X = Cl, Br; n=0-3)-CH3CN

Fuzhen Bi, Yongjun Liu, Changqiao Zhang, 2014 .

Theoretical studies on the common catalytic mechanism of transketolase by using simplified models.

C. Liu, Yongjun Liu, X. Sheng, 2013, Journal of molecular graphics & modelling.

New understanding of the formation of PCDD/Fs from chlorophenol precursors: a mechanistic and kinetic study.

Jun Gao, J. Zhan, C. Liu, 2014, The journal of physical chemistry. A.

New insight into the formation mechanism of PCDD/Fs from 2-chlorophenol precursor.

J. Zhan, C. Liu, Dongju Zhang, 2013, Environmental science & technology.

DFT Study on the Formation Mechanism of Normal and Abnormal N-Heterocyclic Carbene-Carbon Dioxide Adducts from the Reaction of an Imidazolium-Based Ionic Liquid with CO2.

Jun Gao, C. Liu, Dongju Zhang, 2017, The journal of physical chemistry. B.

Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush

Shiling Yuan, C. Liu, Heng Zhang, 2014, Journal of Molecular Modeling.

Modeling interactions between a β‐O‐4 type lignin model compound and 1‐allyl‐3‐methylimidazolium chloride ionic liquid

C. Liu, Dongju Zhang, Youtao Zhu, 2017, Biopolymers.

Theoretical and experimental study on the molecular recognition of adrenaline by supramolecular complexation with crown ethers

Tao Liu, Lingli Han, Zhangyu Yu, 2012, Comput. Biol. Medicine.

Theoretical Insight into the Au(I)-Catalyzed Intermolecular Condensation of Homopropargyl Alcohols with Terminal Alkynes: Reactant Stoichiometric Ratio-Controlled Chemodivergence.

Rongxiu Zhu, Dongju Zhang, Chengbu Liu, 2018, The Journal of organic chemistry.

Effect of Ca2+ and Mg2+ ions on surfactant solutions investigated by molecular dynamics simulation.

Guiying Xu, Hui Yan, S. Yuan, 2010, Langmuir : the ACS journal of surfaces and colloids.

Different Dissociation Rates of Singlet and Triplet Excitons of Pentacene at the Interface in Solar Cells

Min Wei, Yuchen Ma, Tingwei Chen, 2019, The Journal of Physical Chemistry C.

Theoretical study of GC+/GC base pair derivatives

Chengbu Liu, Huanjie Wang, Huanjie Wang, 2005 .

Theoretical evidence on O–N type smiles rearrangement mechanism: a computational study on the intramolecular cyclization of N‐methyl‐2‐(2‐chloropyridin‐3‐yloxy)‐acetamide anion

C. Liu, Dongju Zhang, Chen Ma, 2008 .

Molecular dynamics simulation of pyrene solubilized in a sodium dodecyl sulfate micelle.

Peng Cui, Hui Yan, S. Yuan, 2012, Langmuir : the ACS journal of surfaces and colloids.

Dft Calculations Rationalize Regioselectivity and Chemodivergence in Nickel-Catalyzed Couplings of Aldehyde, Alkyne, and Dialkylsilane/Trialkylsilane

Dongju Zhang, Chengbu Liu, Jihong Xu, 2022, SSRN Electronic Journal.

Control of atroposelectivity via non-covalent interaction in Cu-catalyzed synthesis of axially chiral biaryls from azonaphthalenes and arylboronic acids

Jinzhao Wang, Dongju Zhang, Chengbu Liu, 2021, Molecular Catalysis.

A fullyab initio potential energy surface for ClH2 reactive system

W. Bian, H. Werner, Chengbu Liu, 2000 .

Theoretical explorations on BN-doped armchair single-walled carbon nanotubes

Guichang Wang, Zunsheng Cai, Xuezhuang Zhao, 2006 .

Theoretical Insight into the Conversion Mechanism of Glucose to Fructose Catalyzed by CrCl2 in Imidazolium Chlorine Ionic Liquids.

Jun Gao, C. Liu, Dongju Zhang, 2017, The journal of physical chemistry. B.

New insight into the formation mechanism of imidazolium-based halide salts

Dongju Zhang, Xueying Zhu, Chengbu Liu, 2011, Journal of molecular modeling.

The properties of n-electron wave functions built up with two kinds of geminals

C. Deng, C. Liu, Haiquan Hu, 1992 .

QM/MM study on the reaction mechanism of O6-alkylguanine-DNA alkyltransferase.

Jun Gao, Likai Du, Q. Hou, 2010, The journal of physical chemistry. B.

Cr2+OH2/Cr3+OH2 electron transfer reactivity: an ab initio study at UMP2/6-311+G* level including all electron correlation

Xinyu Song, Yuxiang Bu, Chengbu Liu, 1999 .

Molecular dynamics study of the effect of calcium ions on the monolayer of SDC and SDSn surfactants at the vapor/liquid interface.

Hui Yan, S. Yuan, C. Liu, 2011, Langmuir : the ACS journal of surfaces and colloids.

Theoretical elucidation of the mechanism of cleavage of the aromatic C-C bond in quinoxaline by a tungsten-based complex [W(PMe3)4(η2-CH2PMe2)H].

Jun Gao, C. Liu, Dongju Zhang, 2012, Chemistry.

New insight into Cu-catalyzed borocarbonylative coupling reactions of alkenes with alkyl halides

Rongxiu Zhu, Dongju Zhang, Chengbu Liu, 2023, Journal of Catalysis.

Theoretical Explanation for How SO3H-Functionalized Ionic Liquids Promote the Conversion of Cellulose to Glucose.

C. Liu, Dongju Zhang, Jinghua Li, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Understanding the mechanism of cellulose dissolution in 1-butyl-3-methylimidazolium chloride ionic liquid via quantum chemistry calculations and molecular dynamics simulations

Hao Xu, Dongju Zhang, Chengbu Liu, 2012, Journal of Computer-Aided Molecular Design.

Deciphering the role of acid additives in chiral diamine-catalyzed asymmetric aldol reactions of cyclohexanones with aldehydes

Rongxiu Zhu, Dongju Zhang, Pingli Lv, 2020 .

Mechanistic insight into the hydrodesulfurization of thiophene by a molecular tungsten complex W(PMe3)4(η2-CH2PMe2)H

Jun Gao, Dongju Zhang, Zhe Han, 2014 .

The orientation and distance‐dependence analysis of the electron transfer reactivity: An electron correlation level investigation of Mn2+(H2O)2/Mn3+(H2O)2 system

Yuxiang Bu, C. Liu, Chengbu Liu, 2000 .

Mechanism of the concerted ring expansion of singlet cyclopropyl nitrene

Huabin Sun, C. Liu, Liming Zhao, 1994 .

Theoretical study on the effective dehydrochlorination of 1,2-dichloroethane catalyzed by tetraalkylphosphonium chlorides: electrostatically controlled reactivity

C. Liu, Dongju Zhang, Xueli Mu, 2018 .

NO migration from N-methyl-N-nitrosobenzene-sulfonamide to 3,6-dibromocarbazole: Concerted or stepwise reaction path?

F. Wang, Dongju Zhang, Hui Sun, 2007 .

On the origin of the visible-light activity of titanium dioxide doped with carbonate species.

Y. Duan, S. Yuan, A. Fu, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

DFT study on synergetic Ir/Cu-metallaphotoredox catalyzed trifluoromethylation of aryl bromides

Rongxiu Zhu, Dongju Zhang, Chengbu Liu, 2020 .

Magnetic exchange behavior of a long-range CuII system through the diamagnetic CuI2 unit bridge: A DFT study

Zhaojie Cui, You-min Sun, Li-li Wang, 2011 .

Docking and molecular dynamics studies on the interaction of four imidazoline derivatives with potassium ion channel (Kir6.2)

C. Liu, Yongjun Liu, Baoping Ling, 2010 .

DFT study of the interactions of 2-chlorophenol/2-chlorophenoxy radical with the (6,0) single-walled ZnO nanotubes with and without an oxygen vacancy

Dongju Zhang, Ke Song, Chengbu Liu, 2011 .

Theoretical elucidation of the potential possibility of synthesizing arylboronic acids via Rh-catalytic borylations of aryl acetylene and aryl ethylene

C. Liu, Dongju Zhang, Jing Yan, 2017 .

Theoretical description for the Rh(I)-catalyzed borylation mechanism of a typical aryl cyanide

Dongju Zhang, Siwei Bi, Jing Yan, 2015 .

Theoretical studies on the structural rearrangement of ligand binding pocket in human vitamin D receptor

Q. Hou, K. Tang, Jinhu Wang, 2011 .

DFT-BS study on the magnetic coupling interaction in a series of (R-Bpmp)MnII2(μ-OAc)2 complexes

C. Liu, You-min Sun, Li-li Wang, 2011 .

Mechanistic insight into β‒O‒4 linkage cleavage of lignin model compound catalyzed by a SO3H-functionalized imidazolium ionic liquid: An unconventional E1 elimination

C. Liu, Dongju Zhang, Xueli Mu, 2019, Molecular Catalysis.

Theoretical study on the enantioselective α-amination reaction of 1,3-dicarbonyl compounds catalyzed by a bifunctional-urea

Rongxiu Zhu, C. Liu, Dongju Zhang, 2007 .

Theoretical study of the bifunctional-urea catalyzed Michael reaction of 1,3-dicarbonyl compounds and nitroolefins: reaction mechanism and enantioselectivity

Rongxiu Zhu, C. Liu, Dongju Zhang, 2006 .

Theoretical study of NO adsorption on gold surfaces

Dongju Zhang, Ying-ying Wang, Chengbu Liu, 2011 .

Bidirectional Electron-Transfer in Polypeptides with Various Secondary Structures

L. Yao, C. Liu, P. Han, 2017, Scientific Reports.

THEORETICAL STUDIES ON THE MECHANISM OF CYCLIC NUCLEOTIDE MONOPHOSPHATE HYDROLYSIS WITHIN PHOSPHODIESTERASES

Yongjun Liu, Xiaoran Cao, Chengbu Liu, 2012 .

A QM/MM study on the catalytic mechanism of pyruvate decarboxylase

Jun Gao, Q. Hou, Yongjun Liu, 2012, Theoretical Chemistry Accounts.

A comprehensive theoretical study on the reactions of Sc+ with CnH2n+2 (n=1-3): structure, mechanism, and potential-energy surface.

Shiling Yuan, Dongju Zhang, Siwei Bi, 2003, Chemistry.

Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br, I) and ammonia

Jun Gao, Likai Du, C. Liu, 2013 .

Theoretical study on the hydrogen bond interaction of 1:1 supermolecular complexes of protonated adrenaline with formate anion and its derivatives

Dongju Zhang, Zhang-yu Yu, Tao Liu, 2010 .

Theoretical Elucidation of the Mechanism and Kinetic Experimental Phenomena on the Esterification of α-Tocopherol with Succinic Anhydride: Catalysis of a Histidine Derivative vs an Imidazolium-Based Ionic Liquid.

Rongxiu Zhu, C. Liu, Dongju Zhang, 2017, The Journal of organic chemistry.

DFT study of the adsorption of 2,3,7,8-tetrachlorodibenzo-p-dioxin on pristine and Ni-doped boron nitride nanotubes.

C. Liu, Dongju Zhang, Ruoxi Wang, 2017, Chemosphere.

Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes

Rongxiu Zhu, Dongju Zhang, Ruoxi Wang, 2014, Journal of Molecular Modeling.

The germanium-doped boron nitride nanotube serving as a potential resource for the detection of carbon monoxide and nitric oxide

C. Liu, Dongju Zhang, Ruoxi Wang, 2014 .

Probing anion-cellulose interactions in imidazolium-based room temperature ionic liquids: a density functional study.

Jinxin Guo, Dongju Zhang, Dongju Zhang, 2010, Carbohydrate research.

Theoretical studies on the interaction of guanine riboswitch with guanine and its closest analogues

C. Liu, Yongjun Liu, Changqiao Zhang, 2010 .

A theoretical study of silicon-doped boron nitride nanotubes serving as a potential chemical sensor for hydrogen cyanide

Dongju Zhang, Ruoxi Wang, Yongjun Liu, 2009, Nanotechnology.

Origin of the deep band-gap state in TiO2 (110): ddσ bonds between Ti-Ti pairs

M. Rohlfing, Min Wei, Yuchen Ma, 2018, Physical Review B.

Solvent dependence of the stereoselectivity in bipyridine N,N′-dioxide catalyzed allylation of aromatic aldehydes: A computational perspective

S. Wheeler, Cuihuan Geng, Rongxiu Zhu, 2020 .

Boron-doped carbon nanotubes serving as a novel chemical sensor for formaldehyde.

Chengbu Liu, Ruoxi Wang, Dongju Zhang, 2006, The journal of physical chemistry. B.

Molecular dynamics simulation of the interaction between protein tyrosine phosphatase 1B and aryl diketoacid derivatives.

Jun Gao, C. Liu, Yongjun Liu, 2012, Journal of molecular graphics & modelling.

Mechanistic picture of the redox-neutral C C bond cleavage in 1,3-dilignol lignin model compound catalyzed by [Ru(Cl)(H)(PPh3)3]/triphos

Rongxiu Zhu, Dongju Zhang, Xia Zhao, 2019, Molecular Catalysis.

Insights into the control of magnetic coupling in the Mn4(III) complex: from ferromagnetic to antiferromagnetic.

Jun Gao, You-min Sun, Li-li Wang, 2010, Dalton transactions.

Theoretical studies on the electronic spectra and second-order nonlinear optical properties of N-methyl-2-(2′-thiophene)-pyrrolo[3,4]C60

Dongju Zhang, Yongjun Liu, Haiquan Hu, 2001 .

DFT Study on the Mechanism of Formic Acid Decomposition by a Well-Defined Bifunctional Cyclometalated Iridium(III) Catalyst: Self-Assisted Concerted Dehydrogenation via Long-Range Intermolecular Hydrogen Migration

C. Liu, Dongju Zhang, Jinghua Li, 2016 .

Origins of entropy change for the amphiphilic molecule in micellization: a molecular dynamics study.

Shiling Yuan, C. Liu, Guokui Liu, 2016, Physical chemistry chemical physics : PCCP.

Tetraalkylammonium interactions with dodecyl sulfate micelles: a molecular dynamics study.

Shiling Yuan, C. Liu, Guokui Liu, 2016, Physical chemistry chemical physics : PCCP.

Theoretical study of incorporating 6-thioguanine into a guanine tetrad and their influence on the metal ion-guanine tetrad

C. Liu, Fancui Meng, Wei-ren Xu, 2004 .

The electron-transfer reaction for Co(H 2 O) 6 2+/3+

Yuxiang Bu, C. Liu, Dongju Zhang, 2001 .

Theoretical study of self‐exchange electron‐transfer reactions for the M(H2O)\documentclass{article}\pagestyle{empty}\begin{document}$^{2+/3+}_{6}$\end{document} (M = V, Cr, Mn, and Fe) systems

C. Liu, Dongju Zhang, D. Feng, 2000 .

Trapping and hopping of polaron in DNA periodic stack

Chengbu Liu, Wenqi Sun, Jian Wu, 2006 .

Microscopic wetting of self-assembled monolayers with different surfaces: a combined molecular dynamics and quantum mechanics study.

S. Yuan, Zhen Xu, Ke Song, 2011, Langmuir : the ACS journal of surfaces and colloids.

Theoretical study on the origin of enantioselectivity in the primary amine-Bronsted acid catalyzed epoxidation of cyclic enones

S. Wheeler, Rongxiu Zhu, C. Liu, 2013 .

Stabilization of amino acid zwitterions with varieties of anionic species: the intrinsic mechanism.

Gang Yang, Y. Zu, Yu-jie Fu, 2008, The journal of physical chemistry. B.

Theoretical study of the pyridine–BF3 complex

Yuxiang Bu, C. Liu, Fancui Meng, 2002 .

Theoretical Insight into the Mechansim and Origin of Ligand-Controlled Regioselectivity in Homogenous Gold-Catalyzed Intramolecular Hydroarylation of Alkynes.

Rongxiu Zhu, C. Liu, Dongju Zhang, 2018, The Journal of organic chemistry.

Cleavage of the β–O–4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study

L. Fu, Dongju Zhang, Youtao Zhu, 2018, Journal of Molecular Modeling.

A Density Functional Theory Study on the Ring-Opening Polymerization of d-Lactide Catalyzed by a Bifunctional-Thiourea Catalyst

Rongxiu Zhu, A. Wang, Chengbu Liu, 2009 .

Theoretical studies on the interactions of XIAP-BIR3 domain with bicyclic and tricyclic core monovalent Smac mimetics.

Yongjun Liu, Baoping Ling, Zhiguo Wang, 2010, Journal of molecular graphics & modelling.

STUDY ON THE INTERACTIONS OF Smac MIMETICS WITH XIAP-BIR3 DOMAIN BY DOCKING AND MOLECULAR DYNAMICS SIMULATIONS

Yongjun Liu, Baoping Ling, Chengbu Liu, 2010 .

Theoretical Elucidation of Glucose Dehydration to 5-Hydroxymethylfurfural Catalyzed by a SO3H-Functionalized Ionic Liquid.

C. Liu, Dongju Zhang, Jinghua Li, 2015, The journal of physical chemistry. B.

Ab initio study of the reorganization barrier for bent triatomic species

Dongju Zhang, D. Feng, Fangzhen Liang, 2000 .

Inner‐sphere reorganization for redox pairs M(NH3)62+/3+ (M=Mn, Fe, and Co): Models and calculations

Dongju Zhang, Yongjun Liu, Haiquan Hu, 2002 .

Theoretical study of the inner‐sphere energy barrier of the transition‐metal complex M(H2O) 62+/3+ in electron‐transfer process

Yuxiang Bu, Dongju Zhang, Chengbu Liu, 1999 .

O2+O2− electron transfer reactivity in the quartet state from ab initio calculation including electron correlation

Yuxiang Bu, C. Liu, Chengbu Liu, 1999 .

Reorganization criteria and their effects on inner-sphere barriers for transition metal redox pairs M(H2O)62+/3+(M = V, Cr, Mn, Fe and Co)

C. Liu, Dongju Zhang, Chengbu Liu, 2002 .

THEORETICAL STUDY OF V2+OH2/V3+OH2 ELECTRON TRANSFER REACTIVITY AT ELECTRON CORRELATION LEVEL

Xinyu Song, Yuxiang Bu, Chengbu Liu, 1999 .

Theoretical prediction of the structures and properties of cyclic AlS2 and GaS2 systems at density functional theory and all-electron correlation levels

Xinyu Song, Yuxiang Bu, Chengbu Liu, 2000 .

Theoretical study of silicon-oxygen-sulfur oligomers (SiOS) n ( n = 1-6)

Dongju Zhang, Ruoxi Wang, Chengbu Liu, 2005 .

Theoretical investigation on triagonal symmetry copper trimers: magneto-structural correlation and spin frustration.

Zhang-yu Yu, You-min Sun, Li-li Wang, 2009, The journal of physical chemistry. A.

DFT study of vibrational circular dichroism spectra of (S)-glycidol–water complexes

C. Liu, Wenqi Sun, Jian Wu, 2007 .

Experimental and theoretical evaluation on the microenvironmental effect of dimethyl sulfoxide on adrenaline in acid aqueous solution

Dao-Jun Guo, Yongjun Liu, Tao Liu, 2010 .

Experimental and theoretical study on the 1:1 supramolecular complexes of formamide with adrenaline.

T. Liu, Xueliang Wang, C. Liu, 2012, Gene.

Polymerization Mechanism of α-Linear Olefin

C. Liu, Yu Ping, Changhong Zhang, 2010 .

Passivated Codoping Can Improve the Solar-to-Hydrogen Efficiency of Graphitic Carbon Nitride

Yuchen Ma, Tingwei Chen, Huizhong Ma, 2018 .

Revised role of selectfluor in homogeneous Au-catalyzed oxidative C-O bond formations.

Steven E. Wheeler, S. Wheeler, Cuihuan Geng, 2014, Chemistry.

Theoretical insight into the mechanism, regioselectivity, and substituent group effect of Rh-catalyzed synthesis of 1,2-benzothiazines from NH-sulfoximines and diazo compounds.

C. Liu, Dongju Zhang, Jing Yan, 2018, Organic & biomolecular chemistry.

A New Family of Heterofullerenes: Stoichiometric TiO2 Nanoclusters

C. Liu, Dongju Zhang, Jianqiang Liu, 2009 .

Thinnest Titanium Dioxide Nanowires Assembled by Ti2O4 Building Blocks

Dongju Zhang, Chengbu Liu, Peng Liu, 2008 .

Application of polarizable ellipsoidal force field model to pnicogen bonds

Likai Du, Bo Song, Fang Liu, 2015, J. Comput. Chem..

The study of chiral discrimination of organophosphonate derivatives on pirkle type chiral stationary phase by molecular modeling.

H. Aboul‐Enein, Guosheng Yang, S. Yuan, 2004, Talanta.

HYDROGEN BOND NETWORK OF 1-ALKYL-3-METHYLIMIDAZOLIUM IONIC LIQUIDS: A NETWORK THEORY ANALYSIS

Jun Gao, C. Liu, Dongju Zhang, 2012 .

Molecular dynamics simulation of pyrene solubilized in a sodium dodecyl sulfate micelle.

Peng Cui, Hui Yan, S. Yuan, 2012, Langmuir : the ACS journal of surfaces and colloids.

Theoretical study on magneto-structural correlation in axially coordinated complexes of copper(II) with nitronyl nitroxide radical

C. Liu, Ruoxi Wang, Bin Zheng, 2005 .

Theoretical study on the asymmetric Michael addition of cyclohexanone with trans-beta-nitrostyrene catalyzed by a pyrrolidine-type chiral ionic liquid.

C. Liu, Dongju Zhang, Changqiao Zhang, 2010, Chirality.

Theoretical study of silicon-oxygen-sulfur ionic oligomers (SiOS)n+ and (SiOS)n- (n = 1-6)

C. Liu, Dongju Zhang, Ruoxi Wang, 2006 .

Theoretical investigation on the mechanism of glucose-to-fructose isomerization synergistically catalyzed by MnCl2 and [C4SO3HMIM][CH3SO3] in [BMIM]Cl

C. Liu, Dongju Zhang, Yaru Jing, 2019, New Journal of Chemistry.

New Insight into the Formation Mechanism of Imidazolium-Based Ionic Liquids from N-Alkyl Imidazoles and Halogenated Hydrocarbons: A Polar Microenvironment Induced and Autopromoted Process.

C. Liu, Dongju Zhang, N. Jiang, 2017, The journal of physical chemistry. A.

Theoretical study for pyridinium-based ionic liquid 1-ethylpyridinium trifluoroacetate: synthesis mechanism, electronic structure, and catalytic reactivity.

Dongju Zhang, Xueying Zhu, P. Cui, 2011, The journal of physical chemistry. A.

Theoretical study of the Michael addition of acetylacetone to methyl vinyl ketone catalyzed by the ionic liquid 1‐butyl‐3‐methylimidazolium hydroxide

C. Liu, Dongju Zhang, Changqiao Zhang, 2010 .

Characterizing the properties of the cation and ion pair for the cyclic tetramethylguanidinium nitrate ionic liquid

Dongju Zhang, Xiaofeng Wei, Chengbu Liu, 2009 .

Theoretical Elucidation of Glucose Dehydration to 5-Hydroxymethylfurfural Catalyzed by a SO3H-Functionalized Ionic Liquid.

Dongju Zhang, Jinghua Li, Jingjing Li, 2015, The journal of physical chemistry. B.

Theoretical study of the reaction of chitosan monomer with 2,3-epoxypropyl-trimethyl quaternary ammonium chloride catalyzed by an imidazolium-based ionic liquid.

Xiaodeng Yang, C. Liu, Dongju Zhang, 2016, Carbohydrate polymers.

How and why a [Bu4P][Im]/CO2 system efficiently catalyzes the hydration of propargylic alcohols to α-hydroxy ketones: electrostatically controlled reactivity

C. Liu, Dongju Zhang, Xueli Mu, 2017 .

A theoretical elucidation: why does a SO3H-functionalized imidazolium-based ionic liquid catalyze the conversion of 5-hydroxymethylfurfural to levulinic acid?

Dongju Zhang, Yaru Jing, Chengbu Liu, 2017 .

Theoretical elucidation of Au(I)-catalyzed cycloisomerizations of cycloalkyl-substituted 1,5-enynes: 1,2-alkyl shift versus C-H bond insertion products.

Jianhua Zhou, C. Liu, Dongju Zhang, 2010, The journal of physical chemistry. A.

Mechanism study of the gold-catalyzed cycloisomerization of alpha-aminoallenes: oxidation state of active species and influence of counterion.

Rongxiu Zhu, Dongju Zhang, C. Liu, 2010, The journal of physical chemistry. A.

Theoretical investigation on Pt(II)- and Au(I)-mediated cycloisomerizations of propargylic 3-indoleacetate: [3 + 2]- versus [2 + 2]-cycloaddition products.

C. Liu, Dongju Zhang, Siwei Bi, 2013, Organic & biomolecular chemistry.

Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase.

Jun Gao, C. Liu, Yongjun Liu, 2013, Journal of molecular graphics & modelling.

DFT Study on Photosensitizer-Free Visible-Light-Mediated Au-Catalyzed cis-Difunctionalization of Alkynes: Mechanism and Selectivities, as Compared to Rh Catalysis.

Rongxiu Zhu, Dongju Zhang, Yiying Yang, 2019, The Journal of organic chemistry.

Coarse-grained molecular dynamics simulation of self-assembly of polyacrylamide and sodium dodecylsulfate in aqueous solution.

Shiling Yuan, Heng Zhang, Hua Wang, 2012, Journal of colloid and interface science.

Theoretical study on magneto-structural correlation of trinuclear copper (II) complex with the hydroxo bridge and bidentate syn-syn carboxylate group

C. Liu, Ruoxi Wang, Jian Wu, 2006 .

Assembly and stabilization of multi-amino acid zwitterions by the Zn(II) ion: a computational exploration.

Gang Yang, Y. Zu, Yu-jie Fu, 2009, The journal of physical chemistry. B.

Possible “umbrella”-like antimagnetic rotation mode in odd-A Pd101,103 and even-even Pd102,104

S. Y. Wang, C. Liu, Q. Hu, 2018 .