This page lists the publications resulting from French-Chinese collaborations in theoretical chemistry

Author Title Year Journal/Proceedings Reftype DOI/URL
Jiang, X.-D., Guan, J., Zhao, J., Guennic, B.L., Jacquemin, D., Zhang, Z., Chen, S. and Xiao, L. Synthesis, structure and photophysical properties of NIR aza-BODIPYs with F/N3/NH2 groups at 1,7-positions 2017 Dyes Pigm.
Vol. 136, pp. 619-626
article DOI
Yu, S., Zeng, Q., Oganov, A.R., Frapper, G., Huang, B., Niu, H. and Zhang, L. First-principles study of Zr-N crystalline phases: phase stability, electronic and mechanical properties 2017 RSC Adv.
Vol. 7, pp. 4697-4703
article DOI URL
Yu, S., Huang, B., Zeng, Q., Oganov, A.R., Zhang, L. and Frapper, G. Emergence of Novel Polynitrogen Molecule-like Species, Covalent Chains, and Layers in Magnesium-Nitrogen MgxNy Phases under High Pressure 2017 The Journal of Physical Chemistry C
Vol. 121(21), pp. 11037-11046
article DOI URL
Zeng, Q., Yu, S., Li, D., Oganov, A.R. and Frapper, G. Emergence of novel hydrogen chlorides under high pressure 2017 Phys. Chem. Chem. Phys.
Vol. 19, pp. 8236-8242
article DOI URL
Zhu, B., Front, A., Guesmi, H., Creuze, J., Legrand, B. and Mottet, C. Magic compositions in Pd-Au nanoalloys 2017 Comput. Theor. Chem. article
Brémond, É., Savarese, M., Su, N.Q., Pérez-Jiménez, Á.J., Xu, X., Sancho-Garc\ia, J.C. and Adamo, C. Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules 2016 J. Chem. Theory Comput.
Vol. 12(2), pp. 459-465
article DOI
Jiang, X.-D., Li, S., Guennic, B.L., Jacquemin, D., Escudero, D. and Xiao, L. Singlet oxygen generation properties of isometrically dibromated thienyl-containing aza-BODIPYs 2016 Phys. Chem. Chem. Phys.
Vol. 18(48), pp. 32686-32690
article DOI
Li, H., Wan, H., Wu, Z., Li, D., Bégué, D., Wentrup, C. and Zeng, X. Direct Observation of Carbamoylnitrenes 2016 Chemistry – A European Journal
Vol. 22(23), pp. 7856-7862
article DOI
Rao, L., Xu, X. and Adamo, C. Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase 2016 ACS Catalysis
Vol. 6(3), pp. 1567-1577
article DOI
Xia, S.-H., Fang, W.-H., Cui, G. and Daniel, C. A theoretical study of ruthenium complexes with 2,2′-biimidazole-like ligands: structural, optical and emissive properties 2016 Photochem. Photobiol. Sci.
Vol. 15(9), pp. 1138-1147
article DOI
Yang, W., Zhao, J., Sonn, C., Escudero, D., Karatay, A., Yaglioglu, H.G., Küçüköz, B., Hayvali, M., Li, C. and Jacquemin, D. Efficient Intersystem Crossing in Heavy-Atom-Free Perylenebisimide Derivatives 2016 J. Phys. Chem. C
Vol. 120(19), pp. 10162-10175
article DOI
Yu, S., Huang, B., Jia, X., Zeng, Q., Oganov, A.R., Zhang, L. and Frapper, G. Exploring the Real Ground-State Structures of Molybdenum Dinitride 2016 The Journal of Physical Chemistry C
Vol. 120(20), pp. 11060-11067
article DOI URL
Zhang, D.-B., Wang, J.-Y., Jacquemin, D. and Chen, Z.-N. Spectroscopic and electrochemical properties of ruthenium complexes with photochromic triarylamine-dithienylethene-acetylide ligands 2016 Inorg. Chem. Front.
Vol. 3(11), pp. 1432-1443
article DOI
Zhao, Z., Chen, J., Zhang, Z., Zhang, D.H., Lauvergnat, D. and Gatti, F. Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane 2016 The Journal of Chemical Physics
Vol. 144(20), pp. 204302
article DOI URL
Cassam-Chenaï, P., Suo, B. and Liu, W. Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method 2015 Phys. Rev. A
Vol. 92(1)
article DOI
Creuze, J., Guesmi, H., Mottet, C., Zhu, B. and Legrand, B. Surface segregation in AuPd alloys: Ab initio analysis of the driving forces 2015 Surf. Sci.
Vol. 639, pp. 48-53
article DOI
Ji, S., Ge, J., Escudero, D., Wang, Z., Zhao, J. and Jacquemin, D. Molecular Structure-Intersystem Crossing Relationship of Heavy-Atom-Free BODIPY Triplet Photosensitizers 2015 J. Org. Chem.
Vol. 80(11), pp. 5958-5963
article DOI
Jiang, X.-D., Xi, D., Guennic, B.L., Guan, J., Jacquemin, D., Guan, J. and Xiao, L.-J. Synthesis of NIR naphthyl-containing aza-BODIPYs and measure of the singlet oxygen generation 2015 Tetrahedron
Vol. 71(40), pp. 7676-7680
article DOI
Wykes, M., Su, N.Q., Xu, X., Adamo, C. and Sancho-García, J.-C. Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods 2015 J. Chem. Theory Comput.
Vol. 11(2), pp. 832-838
article DOI
Xu, K., Zhao, J., Escudero, D., Mahmood, Z. and Jacquemin, D. Controlling Triplet-Triplet Annihilation Upconversion by Tuning the PET in Aminomethyleneanthracene Derivatives 2015 J. Phys. Chem. C
Vol. 119(42), pp. 23801-23812
article DOI
Yu, S., Zeng, Q., Oganov, A.R., Frapper, G. and Zhang, L. Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study 2015 Phys. Chem. Chem. Phys.
Vol. 17(17), pp. 11763-11769
article DOI
Yu, S., Jia, X., Frapper, G., Li, D., Oganov, A.R., Zeng, Q. and Zhang, L. Pressure-driven formation and stabilization of superconductive chromium hydrides 2015 Sci. Rep.
Vol. 5, pp. 17764
article DOI
Zhang, I.Y., Su, N.Q., Brémond, É.A.G., Adamo, C. and Xu, X. Response to “Comment on `Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” ‘ [J. Chem. Phys. 143, 187101 (2015)] 2015 The Journal of Chemical Physics
Vol. 143(18), pp. 187102
article DOI
Zhu, B., Creuze, J., Mottet, C., Legrand, B. and Guesmi, H. CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: DFT-Based Ising Model and Monte Carlo Simulations 2015 J. Phys. Chem. C article DOI
Zhu, B., Oğuz, I.C. and Guesmi, H. Investigation of finite-size effects in chemical bonding of AuPd nanoalloys 2015 J. Chem. Phys.
Vol. 143(14), pp. 144309
article DOI
Zhu, B., Guesmi, H., Creuze, J., Legrand, B. and Mottet, C. Crossover among structural motifs in Pd-Au nanoalloys 2015 Phys. Chem. Chem. Phys.
Vol. 17(42), pp. 28129-28136
article DOI
Chen, S., Navizet, I., Lindh, R., Liu, Y. and Ferré, N. Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter 2014 J. Phys. Chem. B
Vol. 118(11), pp. 2896-2903
article DOI
Cui, X., Charaf-Eddin, A., Wang, J., Le Guennic, B., Zhao, J. and Jacquemin, D. Perylene-Derived Triplet Acceptors with Optimized Excited State Energy Levels for Triplet–Triplet Annihilation Assisted Upconversion 2014 J. Org. Chem.
Vol. 79(5), pp. 2038–2048
article DOI
Danovich, D., Hiberty, P.C., Wu, W., Rzepa, H.S. and Shaik, S. The Nature of the Fourth Bond in the Ground State of C_2 : The Quadruple Bond Conundrum 2014 Chem. Eur. J.
Vol. 20(21), pp. 6220-6232
article DOI
Han, X., Yang, J., Guan, Y., Zhou, Z., Zhao, W., Allouche, A., Magnier, S., Ahmed, E., Lyyra, A. and Dai, X. Observation of the 4^1g^+ State of Rb2 2014 Chem. Phys. Lett.
Vol. 601, pp. 124–127
article DOI
Majumdar, P., Yuan, X., Li, S., Le Guennic, B., Ma, J., Zhang, C., Jacquemin, D. and Zhao, J. Cyclometalated Ir(iii) complexes with styryl-BODIPY ligands showing near IR absorption/emission: preparation, study of photophysical properties and application as photodynamic/luminescence imaging materials 2014 J. Mater. Chem. B
Vol. 2(19), pp. 2838
article DOI
Mo, Y., Wang, C., Guan, L., Braïda, B., Hiberty, P.C. and Wu, W. On the Nature of Blue-Shifting Hydrogen Bonds 2014 Chem. Eur. J.
Vol. 20(27), pp. 8444-8452
article DOI
Shen, X.J., Lozano, A., Dong, W., Busnengo, H.F. and Yan, X.H. Towards Bond Selective Chemistry from First Principles: Methane on Metal Surfaces 2014 Phys. Rev. Lett.
Vol. 112(4)
article DOI
Wu, W., Zhang, H., Bra\ida, B., Shaik, S. and Hiberty, P.C. The V state of ethylene: valence bond theory takes up the challenge 2014 Theor. Chem. Acc.
Vol. 133(3), pp. 1441
article DOI
Yu, S., Zeng, Q., Oganov, A.R., Hu, C., Frapper, G. and Zhang, L. Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system 2014 AIP Advances
Vol. 4(10), pp. 107118
article DOI
Zhang, H., Danovich, D., Wu, W., Bra\ida, B., Hiberty, P.C. and Shaik, S. Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories 2014 J. Chem. Theory Comput.
Vol. 10(6), pp. 2410–2418
article DOI
Chen, S.-F., Ferré, N. and Liu, Y.-J. QM/MM Study on the Light Emitters of Aequorin Chemiluminescence, Bioluminescence, and Fluorescence: A General Understanding of the Bioluminescence of Several Marine Organisms 2013 Chem. Eur. J.
Vol. 19(26), pp. 8466-8472
article DOI
Comer, J., Dehez, F., Cai, W. and Chipot, C. Water Conduction through a Peptide Nanotube 2013 J. Phys. Chem. C
Vol. 117(50), pp. 26797–26803
article DOI
He, J., Chipot, C., Shao, X. and Cai, W. Cyclodextrin-Mediated Recruitment and Delivery of Amphotericin B 2013 J. Phys. Chem. C
Vol. 117(22), pp. 11750–11756
article DOI
Li, Y., Barbault, F., Delamar, M., Zhang, R. and Hu, R. Targeted molecular dynamics (TMD) of the full-length KcsA potassium channel: on the role of the cytoplasmic domain in the opening process 2013 J Mol Model
Vol. 19(4), pp. 1651–1666
article DOI
Navizet, I., Roca-Sanjuán, D., Yue, L., Liu, Y.-J., Ferré, N. and Lindh, R. Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State? 2013 Photochem. Photobiol.
Vol. 89(2), pp. 319-325
article DOI
Su, N.Q., Adamo, C. and Xu, X. A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0 2013 J. Chem. Phys.
Vol. 139(17), pp. 174106
article DOI
Wensheng, C. and Chipot, C. Frontiers in High-Performance, Large-Scale Molecular Dynamics. 35 Years of Molecular-Dynamics Simulations of Biological Systems 2013 Acta Chimica Sinica
Vol. 71(02), pp. 159
article DOI
Chen, S.-F., Navizet, I., Roca-Sanjuán, D., Lindh, R., Liu, Y.-J. and Ferré, N. Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study 2012 J. Chem. Theory Comput.
Vol. 8(8), pp. 2796-2807
article DOI
Fu, G., Xu, X. and Sautet, P. Vanadium Distribution in Four-Component Mo-V-Te-Nb Mixed-Oxide Catalysts from First Principles: How to Explore the Numerous Configurations? 2012 Angew. Chem. Int. Ed.
Vol. 51(51), pp. 12854–12858
article DOI
Liu, Y., Chipot, C., Shao, X. and Cai, W. Edge effects control helical wrapping of carbon nanotubes by polysaccharides 2012 Nanoscale
Vol. 4(8), pp. 2584
article DOI
Liu, P., Chipot, C., Shao, X. and Cai, W. Solvent-Controlled Shuttling in a Molecular Switch 2012 J. Phys. Chem. C
Vol. 116(7), pp. 4471–4476
article DOI
Liu, P., Dehez, F., Cai, W. and Chipot, C. A Toolkit for the Analysis of Free-Energy Perturbation Calculations 2012 J. Chem. Theory Comput.
Vol. 8(8), pp. 2606–2616
article DOI
Liu, P., Chipot, C., Shao, X. and Cai, W. How Do α-Cyclodextrins Self-Organize on a Polymer Chain? 2012 J. Phys. Chem. C
Vol. 116(33), pp. 17913–17918
article DOI
Shaik, S., Danovich, D., Wu, W., Su, P., Rzepa, H.S. and Hiberty, P.C. Quadruple bonding in C2 and analogous eight-valence electron species 2012 Nature Chemistry
Vol. 4(3), pp. 195–200
article DOI
Shen, X., Xiao, Y., Dong, W., Yan, X. and Busnengo, H. Molecular dynamics simulations based on reactive force-fields for surface chemical reactions 2012 Computational and Theoretical Chemistry
Vol. 990, pp. 152–158
article DOI
Yue, L., Roca-Sanjuán, D., Lindh, R., Ferré, N. and Liu, Y.-J. Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone? 2012 J. Chem. Theory Comput.
Vol. 8(11), pp. 4359-4363
article DOI
Zhang, I.Y., Su, N.Q., Brémond, E.A.G., Adamo, C. and Xu, X. Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0 2012 J. Chem. Phys.
Vol. 136(17), pp. 174103
article DOI
Chen, S.-F., Liu, Y.-J., Navizet, I., Ferré, N., Fang, W.-H. and Lindh, R. Systematic Theoretical Investigation on the Light Emitter of Firefly 2011 J. Chem. Theory Comput.
Vol. 7(3), pp. 798-803
article DOI
Li, L.S., Chen, W., Dong, W. and Chen, X.S. Critical behavior of two-dimensional magnetic lattice gas model 2011 Eur. Phys. J. B
Vol. 80(2), pp. 189–193
article DOI
Liu, Y., Chipot, C., Shao, X. and Cai, W. Free-Energy Landscape of the Helical Wrapping of a Carbon Nanotube by a Polysaccharide 2011 J. Phys. Chem. C
Vol. 115(5), pp. 1851–1856
article DOI
Liu, Y., Chipot, C., Shao, X. and Cai, W. The effects of 7-dehydrocholesterol on the structural properties of membranes 2011 Phys. Biol.
Vol. 8(5), pp. 056005
article DOI
Navizet, I., Liu, Y.-J., Ferré, N., Roca-Sanjuán, D. and Lindh, R. The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities 2011 ChemPhysChem
Vol. 12(17), pp. 3064-3076
article DOI
Roca-Sanjuán, D., Delcey, M.G., Navizet, I., Ferré, N., Liu, Y.-J. and Lindh, R. Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study 2011 J. Chem. Theory Comput.
Vol. 7(12), pp. 4060-4069
article DOI
Shen, X.J., Dong, W., Xiao, Y. and Yan, X.H. Comment on “Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces” [J. Chem. Phys. 132, 014704 (2010)] 2011 J. Chem. Phys.
Vol. 135(16), pp. 167101
article DOI
Sheng Cai, W., Wang, T., Zhe Liu, Y., Liu, P., Chipot, C. and Guang Shao, X. Free Energy Calculations for Cyclodextrin Inclusion Complexes 2011 COC
Vol. 15(6), pp. 839–847
article DOI
Shi, X.Q., Pang, A.B., Man, K.L., Zhang, R.Q., Minot, C., Altman, M.S. and Van Hove, M.A. C_60 on the Pt(111) surface: Structural tuning of electronic properties 2011 Phys. Rev. B
Vol. 84(23), pp. 235406
article DOI
Su, P., Wu, J., Gu, J., Wu, W., Shaik, S. and Hiberty, P.C. Bonding Conundrums in the C 2 Molecule: A Valence Bond Study 2011 J. Chem. Theory Comput.
Vol. 7(1), pp. 121–130
article DOI
Wang, T., Chipot, C., Shao, X. and Cai, W. Structural Characterization of Micelles Formed of Cholesteryl-Functionalized Cyclodextrins 2011 Langmuir
Vol. 27(1), pp. 91–97
article DOI
Wu, W., Su, P., Shaik, S. and Hiberty, P.C. Classical Valence Bond Approach by Modern Methods 2011 Chem. Rev.
Vol. 111(11), pp. 7557–7593
article DOI
Aixiao, L., François, M., Florent, B., Michel, D., Baoshan, W., Xiang, Z. and Ping, W. Molecular modeling study of binding site selectivity of TQMP to G-quadruplex DNA 2010 Eur. J. Med. Chem.
Vol. 45(3), pp. 983–991
article DOI
Bégué, D., Labéguerie, P., Zhang-Negrerie, D.Y., Avramopoulos, A., Serrano-Andrés, L. and Papadopoulos, M.G. Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)2. A case study of the P_VMWCI2 algorithm including anharmonic effects 2010 Phys. Chem. Chem. Phys.
Vol. 12(41), pp. 13746
article DOI
Chen, X., Dong, W. and Zhang, X. Self-assembly of amphiphilic molecules: A review on the recent computer simulation results 2010 Science China Chemistry
Vol. 53(9), pp. 1853–1861
article DOI
Chen, W., Dong, W., Holovko, M. and Chen, X.S. Comment on “A Highly Accurate and Analytic Equation of State for a Hard Sphere Fluid in Random Porous Media” 2010 J. Phys. Chem. B
Vol. 114(2), pp. 1225–1225
article DOI
Guo, C.-S., Van Hove, M.A., Zhang, R.-Q. and Minot, C. Prospects for Resolving Chemical Structure by Atomic Force Microscopy: A First-Principles Study 2010 Langmuir
Vol. 26(21), pp. 16271–16277
article DOI
Hu, R., Barbault, F., Maurel, F., Delamar, M. and Zhang, R. Molecular Dynamics Simulations of 2-Amino-6-arylsulphonylbenzonitriles Analogues as HIV Inhibitors: Interaction Modes and Binding Free Energies 2010 Chemical Biology & Drug Design
Vol. 76(6), pp. 518–526
article DOI
Liu, Y., Chipot, C., Shao, X. and Cai, W. Solubilizing Carbon Nanotubes through Noncovalent Functionalization. Insight from the Reversible Wrapping of Alginic Acid around a Single-Walled Carbon Nanotube 2010 J. Phys. Chem. B
Vol. 114(17), pp. 5783–5789
article DOI
Liu, P., Cai, W., Chipot, C. and Shao, X. Thermodynamic Insights into the Dynamic Switching of a Cyclodextrin in a Bistable Molecular Shuttle 2010 J. Phys. Chem. Lett.
Vol. 1(12), pp. 1776–1780
article DOI
Navizet, I., Liu, Y.-J., Ferré, N., Xiao, H.-Y., Fang, W.-H. and Lindh, R. Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method 2010 J. Am. Chem. Soc.
Vol. 132(2), pp. 706-712
article DOI
Qin, B., Jiang, X., Lu, H., Tian, X., Barbault, F., Huang, L., Qian, K., Chen, C.-H., Huang, R., Jiang, S. and et al. Diarylaniline Derivatives as a Distinct Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors 2010 J. Med. Chem.
Vol. 53(13), pp. 4906–4916
article DOI
Shi, X.Q., Lin, C., Minot, C., Tseng, T.-C., Tait, S.L., Lin, N., Zhang, R.Q., Kern, K., Cerdá, J.I. and Van Hove, M.A. Structural Analysis and Electronic Properties of Negatively Charged TCNQ: 2D Networks of (TCNQ) 2 Mn Assembled on Cu(100) 2010 J. Phys. Chem. C
Vol. 114(40), pp. 17197–17204
article DOI
Shi, X., Zhang, R.Q., Minot, C., Hermann, K., Van Hove, M.A., Wang, W. and Lin, N. Complex Molecules on a Flat Metal Surface: Large Distortions Induced by Chemisorption Can Make Physisorption Energetically More Favorable 2010 J. Phys. Chem. Lett.
Vol. 1(19), pp. 2974–2979
article DOI
Van Hove, M., Hermann, K., Watson, P., Woodruff, D., Tong, S., Diehl, R., Heinz, K., Minot, C. and Tochihara, H. A standard format for reporting atomic positions: Further needs and options 2010 Surf. Sci.
Vol. 604(19-20), pp. 1544–1547
article DOI
Wang, W., Shi, X., Jin, M., Minot, C., Van Hove, M.A., Collin, J.-P. and Lin, N. Electron Stimulation of Internal Torsion of a Surface-Mounted Molecular Rotor 2010 ACS Nano
Vol. 4(8), pp. 4929–4935
article DOI
Wang, W., Hong, Y., Shi, X., Minot, C., Van Hove, M.A., Tang, B.Z. and Lin, N. Inspecting Metal-Coordination-Induced Perturbation of Molecular Ligand Orbitals at a Submolecular Resolution 2010 J. Phys. Chem. Lett.
Vol. 1(15), pp. 2295–2298
article DOI
Wang, W., Shi, X., Lin, C., Zhang, R.Q., Minot, C., Van Hove, M.A., Hong, Y., Tang, B.Z. and Lin, N. Manipulating Localized Molecular Orbitals by Single-Atom Contacts 2010 Phys. Rev. Lett.
Vol. 105(12), pp. 126801
article DOI
Xiao, Y., Dong, W. and Busnengo, H.F. Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces 2010 J. Chem. Phys.
Vol. 132(1), pp. 014704
article DOI
Zhang, H., Malrieu, J.-P., Reinhardt, P. and Ma, J. Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples 2010 J. Chem. Phys.
Vol. 132(3), pp. 034108
article DOI
Cai, W., Sun, T., Liu, P., Chipot, C. and Shao, X. Inclusion Mechanism of Steroid Drugs into β-Cyclodextrins. Insights from Free Energy Calculations 2009 J. Phys. Chem. B
Vol. 113(22), pp. 7836–7843
article DOI
Chen, Z., Song, J., Shaik, S., Hiberty, P.C. and Wu, W. Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory 2009 J. Phys. Chem. A
Vol. 113(43), pp. 11560–11569
article DOI
Holovko, M. and Dong, W. A Highly Accurate and Analytic Equation of State for a Hard Sphere Fluid in Random Porous Media 2009 J. Phys. Chem. B
Vol. 113(18), pp. 6360–6365
article DOI
Hu, R., Doucet, J.-P., Delamar, M. and Zhang, R. QSAR models for 2-amino-6-arylsulfonylbenzonitriles and congeners HIV-1 reverse transcriptase inhibitors based on linear and nonlinear regression methods 2009 Eur. J. Med. Chem.
Vol. 44(5), pp. 2158–2171
article DOI
Li, A., Maurel, F., Delamar, M. and Wang, B. ONIOM study of the nonbonding interaction of the 2PU inhibitor with the CDK2 and CDK4 cyclin-dependant kinases 2009 Int. J. Quantum Chem.
Vol. 109(5), pp. 1148–1157
article DOI
Over, D., de la Lande, A., Zeng, X., Parisel, O. and Reinaud, O. Replacement of a Nitrogen by a Phosphorus Donor in Biomimetic Copper Complexes: a Surprising and Informative Case Study with Calix[6]arene-Based Cryptands 2009 Inorg. Chem.
Vol. 48(10), pp. 4317–4330
article DOI
Shaik, S., Danovich, D., Wu, W. and Hiberty, P.C. Charge-shift bonding and its manifestations in chemistry 2009 Nature Chemistry
Vol. 1(6), pp. 443–449
article DOI
Shaik, S., Chen, Z., Wu, W., Stanger, A., Danovich, D. and Hiberty, P.C. An Excursion from Normal to Inverted C-C Bonds Shows a Clear Demarcation between Covalent and Charge-Shift C-C Bonds 2009 ChemPhysChem
Vol. 10(15), pp. 2658–2669
article DOI
Shi, X., Pai, W., Xiao, X., Cerdá, J., Zhang, R., Minot, C. and Van Hove, M. Significant negative differential resistance predicted in scanning tunneling spectroscopy for a C60 monolayer on a metal surface 2009 Phys. Rev. B
Vol. 80(7), pp. 075403
article DOI
Tseng, T.-C., Lin, C., Shi, X., Tait, S., Liu, X., Starke, U., Lin, N., Zhang, R., Minot, C., Van Hove, M. and et al. Two-dimensional metal-organic coordination networks of Mn-7,7,8,8-tetracyanoquinodimethane assembled on Cu(100): Structural, electronic, and magnetic properties 2009 Phys. Rev. B
Vol. 80(15), pp. 155458
article DOI
Wu, W., Gu, J., Song, J., Shaik, S. and Hiberty, P.C. The Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond 2009 Angew. Chem. Int. Ed.
Vol. 48(8), pp. 1407–1410
article DOI
Zhang, L., Ying, F., Wu, W., Hiberty, P.C. and Shaik, S. Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types 2009 Chem. Eur. J.
Vol. 15(12), pp. 2979–2989
article DOI
Aixiao, L., Florent, B., François, M., Michel, D. and Baoshan, W. Interaction mode and selectivity of the 2PU inhibitor with the CDK4 and CDK2 cyclin-dependant kinases: A molecular dynamics study 2008 J. Mol. Struct.: Theochem
Vol. 849(1-3), pp. 62–75
article DOI
Barbault, F., Ren, B., Rebehmed, J., Teixeira, C., Luo, Y., Smila-Castro, O., Maurel, F., Fan, B., Zhang, L. and Zhang, L. Flexible computational docking studies of new aminoglycosides targeting RNA 16S bacterial ribosome site 2008 Eur. J. Med. Chem.
Vol. 43(8), pp. 1648–1656
article DOI
Cai, W., Sun, T., Shao, X. and Chipot, C. Can the anomalous aqueous solubility of β-cyclodextrin be explained by its hydration free energy alone? 2008 Phys. Chem. Chem. Phys.
Vol. 10(22), pp. 3236
article DOI
Liu, K., Lu, H., Hou, L., Qi, Z., Teixeira, C., Barbault, F., Fan, B.-T., Liu, S., Jiang, S. and Xie, L. Design, Synthesis, and Biological Evaluation of N -Carboxyphenylpyrrole Derivatives as Potent HIV Fusion Inhibitors Targeting gp41 2008 J. Med. Chem.
Vol. 51(24), pp. 7843–7854
article DOI
Luo, Y., Gourmala, C., Dong, D., Barbault, F., Fan, B., Hu, Y. and Zhang, Y. First synthesis of two deoxy Lewis pentaosyl glycosphingolipids 2008 Glycoconj. J.
Vol. 25(4), pp. 335–344
article DOI
Luo, Y., Barbault, F., Gourmala, C., Zhang, Y., Maurel, F., Hu, Y. and Fan, B.T. Cellular interaction through LewisX cluster: theoretical studies 2008 J Mol Model
Vol. 14(10), pp. 901–910
article DOI
Reinhardt, P., Zhang, H., Ma, J. and Malrieu, J.-P. A local contracted treatment of single and double excitations 2008 J. Chem. Phys.
Vol. 129(16), pp. 164106
article DOI
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