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Water O-H Bond Activation by Gas-Phase Plutonium Atoms: Reaction Mechanisms and Ab Initio Molecular Dynamics StudyPENG LI; WENXIA NIU; TAO GAO et al.ChemPhysChem (Print). 2014, Vol 15, Num 14, pp 3078-3088, issn 1439-4235, 11 p.Article

Molecular dynamics simulation of melting of fcc Lennard-Jones nanoparticlesLE VAN SANG; VO VAN HOANG; NGUYEN THI THUY HANG et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2013, Vol 67, Num 3, issn 1434-6060, 64.1-64.8Article

Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-AnionsPLUHAROVA, Eva; MASON, Philip E; JUNGWIRTH, Pavel et al.The journal of physical chemistry. A. 2013, Vol 117, Num 46, pp 11766-11773, issn 1089-5639, 8 p.Article

Modeling the Thermal Unfolding 2DIR Spectra of a β-Hairpin Peptide Based on the Implicit Solvent MD SimulationTIANMIN WU; LIJIANG YANG; RUITING ZHANG et al.The journal of physical chemistry. A. 2013, Vol 117, Num 29, pp 6256-6263, issn 1089-5639, 8 p.Article

Simulation Studies of Structure and Edge Tension of Lipid Bilayer Edges: Effects of Tail Structure and Force-FieldWEST, Ana; MA, Kevin; CHUNG, Jonathan L et al.The journal of physical chemistry. A. 2013, Vol 117, Num 32, pp 7114-7123, issn 1089-5639, 10 p.Article

Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) CationKERISIT, Sebastien; CHONGXUAN LIU.The journal of physical chemistry. A. 2013, Vol 117, Num 30, pp 6421-6432, issn 1089-5639, 12 p.Article

Vibrational Cross-Angles in Condensed Molecules: A Structural ToolHAILONG CHEN; YUFAN ZHANG; JIEBO LI et al.The journal of physical chemistry. A. 2013, Vol 117, Num 35, pp 8407-8415, issn 1089-5639, 9 p.Article

Intrinsic Energy Landscapes of Amino Acid Side-ChainsXIAO ZHU; LOPES, Pedro E. M; SHIM, Jihyun et al.Journal of chemical information and modeling. 2012, Vol 52, Num 6, pp 1559-1572, issn 1549-9596, 14 p.Article

Assigning Predissociation Infrared Spectra of Microsolvated Hydronium Cations H₃O⁺·(H₂)_n (n = 0, 1, 2, 3) by Ab Initio Molecular DynamicsBAER, Marcel; MARX, Dominik; MATHIAS, Gerald et al.ChemPhysChem (Print). 2011, Vol 12, Num 10, pp 1906-1915, issn 1439-4235, 10 p.Article

Direct fit of spectroscopic data of diatomic molecules by using genetic algorithms: II. The ground state of RbCsALMEIDA, Marcos M; PRUDENTE, Frederico V; FELLOWS, Carlos E et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2011, Vol 44, Num 22, issn 0953-4075, 225102.1-225102.8Article

Phase transition, formation and fragmentation of fullerenesHUSSIEN, A; YAKUBOVICH, A. V; SOLOV'YOV, A. V et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2010, Vol 57, Num 2, pp 207-217, issn 1434-6060, 11 p.Article

Indirect Transverse Laser Cooling of Ions in a Linear Paul TrapSUGIMOTO, Hiroshi; OKAMOTO, Hiromi.Journal of the Physical Society of Japan. 2010, Vol 79, Num 8, issn 0031-9015, 084501.1-084501.8Article

On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactionsFAGINAS LAGO, N; HUARTE LARRANAGA, F; ALBERTI, M et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2009, Vol 55, Num 1, pp 75-85, issn 1434-6060, 11 p.Article

The structure of planar Coulomb crystals in RF trapsBULUTA, I. M; HASEGAWA, S.Journal of physics. B. Atomic, molecular and optical physics (Print). 2009, Vol 42, Num 15, issn 0953-4075, 154004.1-154004.7Article

Geometric Isotope Effect on the N₂H₇+ Cation and N₂H₅-Anion by Ab Initio Path Integral Molecular Dynamics SimulationISHIBASHI, Hiroaki; HAYASHI, Aiko; SHIGA, Motoyuki et al.ChemPhysChem (Print). 2008, Vol 9, Num 3, pp 383-387, issn 1439-4235, 5 p.Article

Computer study of ethane absorption by ultra disperse water mediumNOVRUZOV, A. N; RAKHMANOVA, O. R; GALASHEV, A. Y et al.Proceedings of SPIE, the International Society for Optical Engineering. 2008, pp 693601.1-693601.10, issn 0277-786X, isbn 978-0-8194-7123-9Conference Paper

Exploration of the Ca²⁺ interaction modes of the nifedipine calcium channel antagonistHUICHUN LIU; LIANG ZHANG; PING LI et al.ChemPhysChem (Print). 2007, Vol 8, Num 2, pp 304-314, issn 1439-4235, 11 p.Article

Car-parrinello molecular dynamics study of the blue-shifted F3CH···FCD3 system in liquid N2RODZIEWICZ, Pawel; RUTKOWSKI, Konstanty S; MELIKOVA, Sonia M et al.ChemPhysChem (Print). 2006, Vol 7, Num 6, pp 1221-1228, issn 1439-4235, 8 p.Article

Molecular dynamics simulation of self-organization in amphiphilic solutionFUJIWARA, Susumu; HASHLMOTO, Masato; ITOH, Takashi et al.Journal of plasma physics. 2006, Vol 72, pp 1011-1014, issn 0022-3778, 4 p., 6Conference Paper

Atomic model construction of protein complexes from electron micrographs and visualization of their 3D structure using a virtual reality systemNODA, Kazuhiro; NAKAMURA, Miho; YOKONISHIDA, R et al.Journal of plasma physics. 2006, Vol 72, pp 1037-1040, issn 0022-3778, 4 p., 6Conference Paper

Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolationHERBERT, John M; HEAD-GORDON, Martin.PCCP. Physical chemistry chemical physics (Print). 2005, Vol 7, Num 18, pp 3269-3275, issn 1463-9076, 7 p.Article

Disproving a silicon analog of an alkyne with the aid of topological analyses of the electronic structure and ab initio molecular dynamics calculationsPIGNEDOLI, Carlo A; CURIONI, Alessandro; ANDREONI, Wanda et al.ChemPhysChem (Print). 2005, Vol 6, Num 9, pp 1795-1799, issn 1439-4235, 5 p.Article

Quasiharmonic vibrations of water, water dimer, and liquid water from principal component analysis of quantum or QM/MM trajectoriesWHEELER, Ralph A; HAITAO DONG; BOESCH, Scott E et al.ChemPhysChem (Print). 2003, Vol 4, Num 4, pp 382-384, issn 1439-4235, 3 p.Article

An improved dimethyl sulfoxide force field for molecular dynamics simulationsBORDAT, Patrice; SACRISTAN, Javier; REITH, Dirk et al.Chemical physics letters. 2003, Vol 374, Num 3-4, pp 201-205, issn 0009-2614, 5 p.Article