C. Liu

发表

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

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

Density Functional Study on the Reaction Mechanism for the Reaction of Ni+ with Ethane

C. Liu, Dongju Zhang, Yongjun Liu, 2010 .

Theoretical study of the reaction of titanium ion with ethane Structure, mechanism, and potential energy surface

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

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

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

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 .

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

C. Liu, Dongju Zhang, Xueying Zhu, 2011, 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.

Polymerization Mechanism of α-Linear Olefin

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

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.

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 .

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.

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.

Search for candidate chiral nuclei in rubidium isotopes

S. Y. Wang, C. Liu, B. Qi, 2018, Physical Review C.

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

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

A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides

C. Liu, Yongjun Liu, Changqiao Zhang, 2013, Journal of Molecular Modeling.

Theoretical study of the pyridine–BF3 complex

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

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.

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 .

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

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

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

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

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

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

Charge effects on alkanes and the potential applications in selective catalysis: insights from theoretical studies

Gang Yang, X. Bao, Xiuwen Han, 2010 .

Bidirectional Electron-Transfer in Polypeptides with Various Secondary Structures

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

Theoretical study of various H-bond nonclassical A:T and G:C pairs

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

Substituent effects of R (R = CH3, CH3O, F and NO2) on the A:T and C:G base pairs: a theoretical study

C. Liu, Fancui Meng, Wei-ren Xu, 2003 .

Water-dependent reaction pathways: an essential factor for the catalysis in HEPD enzyme.

Jun Gao, Likai Du, C. Liu, 2012, The journal of physical chemistry. B.

A polarizable ellipsoidal force field for halogen bonds

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

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 .

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 .

A DFT study on the mechanism and regioselectivity of the tandem O-nitroso aldol/Michael reaction of nitrosobenzene and cyclohexenone

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

A density functional theory study of NO reduction promoted by Au4+ and Au4

C. Liu, Dongju Zhang, Ying-ying Wang, 2011, 2011 International Conference on Remote Sensing, Environment and Transportation Engineering.

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.

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 .

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.

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 .

A New Family of Heterofullerenes: Stoichiometric TiO2 Nanoclusters

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

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.

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

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

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.

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 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 INTERNAL ROTATION OF NITROTYL OF BENZALDOXIMES

C. Liu, Jian-wu Wang, Wei-ren Xu, 2006 .

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

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

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.

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 .

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

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

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

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

3D‐QSAR Studies on C24‐Monoalkylated Vitamin D3 26,23‐Lactones and their C2α‐Modified Derivatives with Inhibitory Activity to Vitamin D Receptor

Q. Hou, C. Liu, Xueli Cheng, 2010, Molecular informatics.

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.

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

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

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

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

Density functional theory study on the geometrical and electronic structures of a new thinnest boron nanotube

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

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

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

Structural fluctuation effect on the polaron in DNA

C. Liu, Jian Wu, Peng Cui, 2009 .

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 .

The cluster study on doping energy of a-Si : H

C. Liu, Yu-fang Zhou, Jiajia Wang, 1997 .

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

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

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 .

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

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

Effect of structural and chemical parameters on magnetic coupling in hydroxo-bridged Cu(II) dimer

C. Liu, Dongju Zhang, Yongjun Liu, 2001 .

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.

Theoretical study on the degradation of ADP-ribose polymer catalyzed by poly(ADP-ribose) glycohydrolase.

Q. Hou, C. Liu, Yongjun Liu, 2013, Journal of molecular graphics & modelling.

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, Chengbu Liu, Yuxiang Bu, 2000, J. Comput. Chem..

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.

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 .

Influence of structural parameters of Cu2O2 core on magnetic coupling in alkoxo-bridged Cu(II) binuclear system

Zhi-da Chen, C. Liu, Dongju Zhang, 2000 .

Theoretical study on magneto-structural correlation in trinuclear copper(II) complexes with the oxamato bridge

C. Liu, Dongju Zhang, You-min Sun, 2005 .

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 .

Mechanistic study on the Rh(III)-catalyzed synthesis of indolines via selective O-atom transfer of arylnitrones: Origins of the regioselectivity and the improved yield with pivalic acid additive

C. Liu, Dongju Zhang, Hong-Lei Wang, 2018 .

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.

Useful parameter describing magnetic interactions in extended bis-bidentate bridged dimers

Zhi-da Chen, C. Liu, Haiquan Hu, 2003 .

A practicable parameter describing magnetic interactions

C. Liu, Haiquan Hu, Xiaohua Yang, 2001 .

Magnetic coupling mechanism in singly bridged binuclear systems

C. Liu, Dongju Zhang, Yongjun Liu, 2001 .

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 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 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 .

Decisive effects of solvent and substituent on the reactivity of Ru-catalyzed hydrogenation of ethyl benzoate to benzyl alcohol and ethanol: A DFT study

C. Liu, Dongju Zhang, Hong-Lei Wang, 2017 .

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 study on magnetostructural correlation in unsymmetrical oxamidocopper(II) complexes

C. Liu, Siwei Bi, Haiquan Hu, 2002 .

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 .

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 .

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 .

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

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

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.

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.

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.

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.

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.

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.

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.

Novel insight into the mechanism of the reaction of Fe+ with ethane

W. Bian, C. Liu, Dongju Zhang, 2003 .

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

Jinxin Guo, Chengbu Liu, Dongju Zhang, 2010 .

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.

The effects of incorporating 2,4-dithiouracil into uracil tetrad: a theoretical study

C. Liu, Huanjie Wang, Fancui Meng, 2005 .

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.

Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase.

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

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 .

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.

Theoretical study of the dark-oxidation reaction mechanisms for organic polymers

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

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

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

Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone

C. Liu, Yongjun Liu, Xiaoran Cao, 2011 .

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.

Theoretical study on the antioxidant activity of curcumin

C. Liu, Ruoxi Wang, You-min Sun, 2010 .

Mechanism of the concerted ring expansion of singlet cyclopropyl nitrene

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

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 .

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

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

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.

Theoretical investigation of the mechanism of forming a silicic bis-heterocyclic compound between dichlorosilylenesilylene [Cl2Si = Si:] and ethylene

C. Liu, D. Feng, Xiangting Sun, 2013 .

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

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

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.

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

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

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.

Reexamination of the reaction of 4-chlorophenol with hydroxyl radical

C. Liu, Dongju Zhang, You-min Sun, 2009 .

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.

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

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

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.

Mechanistic Insight into Palladium-Catalyzed γ-C(sp3)-H Arylation of Alkylamines with 2-Iodobenzoic Acid: Role of the o-Carboxylate Group.

C. Liu, Dongju Zhang, Zhe Han, 2020, Inorganic chemistry.

Bidirectional Electron-Transfer in Polypeptides with Various Secondary Structures

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

Delocalization and electron transfer in polypeptides with different secondary structures

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

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

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

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 .

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 .

“Stapler” mechanism for a dipole band in Se79

Z. Q. Li, T. D. Bucher, B. V. Kheswa, 2019, Physical Review C.

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

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

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.

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.

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.

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

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

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

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

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 .

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 .