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 |
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