A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High TemperatureJUNXIA DING; LIANG ZHANG; YAN ZHANG et al.The journal of physical chemistry. A. 2013, Vol 117, Num 16, pp 3266-3278, issn 1089-5639, 13 p.Article

Molecular Dynamics Study of Water Transfer at Supercooled Sulfuric Acid Solution Surface Covered with ButanolSAKAGUCHI, Suguru; MORITA, Akihiro.The journal of physical chemistry. A. 2013, Vol 117, Num 22, pp 4602-4610, issn 1089-5639, 9 p.Article

Molecular dynamic simulation of the microscopic properties and electrical conductivity of a dense semiclassical plasmaRAMAZANOV, T. S; NIGMETOVA, G. N; RÖPKE, G et al.Journal of plasma physics. 2006, Vol 72, pp 1031-1035, issn 0022-3778, 5 p., 6Conference Paper

D_3h CN₃Be₃⁺ and CO₃Li₃⁺: viable planar hexacoordinate carbon prototypesWU, Yan-Bo; YAN DUAN; GANG LU et al.PCCP. Physical chemistry chemical physics (Print). 2012, Vol 14, Num 43, pp 14760-14763, issn 1463-9076, 4 p.Article

An analysis of the THz frequency signatures in the cellular components of biological agentsBYKHOVSKI, Alexei; GLOBUS, Tatiana; KHROMOVA, Tatyana et al.Proceedings of SPIE, the International Society for Optical Engineering. 2006, pp 62120H.1-62120H.10, issn 0277-786X, isbn 0-8194-6268-3, 1VolConference Paper

Molecular Dynamics Simulation and Computational Two-Dimensional Infrared Spectroscopic Study of Model Amyloid β-Peptide OligomersJUN XU; ZHANG, John Z. H; YUN XIANG et al.The journal of physical chemistry. A. 2013, Vol 117, Num 29, pp 6373-6379, issn 1089-5639, 7 p.Article

Systematic Study of Structural and Thermodynamic Properties of HCl(H₂O)_n Clusters from Semiempirical Replica Exchange SimulationsWEI LIN; PAESANI, Francesco.The journal of physical chemistry. A. 2013, Vol 117, Num 32, pp 7131-7141, issn 1089-5639, 11 p.Article

All-optical broadband excitation of the motional state of trapped ionsSHERIDAN, K; SEYMOUR-SMITH, N; GARDNER, A et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2012, Vol 66, Num 11, issn 1434-6060, 289.1-289.7Article

Molecular dynamics study of size effect on surface tension of metal dropletsMASUDA, S; SAWADA, S.The European physical journal. D, Atomic, molecular and optical physics (Print). 2011, Vol 61, Num 3, pp 637-644, issn 1434-6060, 8 p.Article

Sticking of hydrocarbon radicals on different amorphous hydrogenated carbon surfaces: a molecular dynamics studyDE ROOIJ, E. D; KLEYN, A. W; GOEDHEER, W. J et al.PCCP. Physical chemistry chemical physics (Print). 2010, Vol 12, Num 42, pp 14067-14075, issn 1463-9076, 9 p.Article

Molecular dynamics simulation study on the isomerization and molecular orientation of liquid crystals formed by azobenzene and (1-cyclohexenyl)phenyldiazeneXUE, Xiang-Gui; LI ZHAO; LU, Zhong-Yuan et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 25, pp 11951-11957, issn 1463-9076, 7 p.Article

Theoretical investigation on the influence of temperature and crystallographic orientation on the breaking behavior of copper nanowiretYUNHONGLIU; FENYING WANG; JIANWEI ZHAO et al.PCCP. Physical chemistry chemical physics (Print). 2009, Vol 11, Num 30, pp 6514-6519, issn 1463-9076, 6 p.Article

Orientational Time Correlation Functions for Vibrational Sum-Frequency Generation. 1. AcetonitrileSHULE LIU; FOURKAS, John T.The journal of physical chemistry. A. 2013, Vol 117, Num 29, pp 5853-5864, issn 1089-5639, 12 p.Article

Beryllium and boron decoration forms planar tetracoordinate carbon strips at the edge of graphene nanoribbonsBO XIAO; DING, Yi-Hong; SUN, Chia-Chung et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 7, pp 2732-2737, issn 1463-9076, 6 p.Article

Generation of intense and cold beam of Pt-Ag bi-element cluster ions having single-compositionYASUMATSU, H.The European physical journal. D, Atomic, molecular and optical physics (Print). 2011, Vol 63, Num 2, pp 195-200, issn 1434-6060, 6 p.Conference Paper

Torsion of single-wall carbon nanotubes : molecular dynamics studyMELKER, Alexander I; ZHALDYBIN, Kirill I.Proceedings of SPIE, the International Society for Optical Engineering. 2007, pp 65970C.1-65970C.14, issn 0277-786X, isbn 978-0-8194-6733-1, 1VolConference Paper

Computer experiment of atmospheric oxygen absorption by water clustersNOVRUZOVA, O. A; RAKHMANOVA, O. R; NOVRUZOV, A. N et al.Proceedings of SPIE, the International Society for Optical Engineering. 2006, pp 652205.1-652205.9, issn 0277-786X, isbn 0-8194-6642-5, 1VolConference Paper

Structure, energetic and phase transition of small nickel-palladium heterogeneous clustersHEWAGE, Jinasena W.The European physical journal. D, Atomic, molecular and optical physics (Print). 2014, Vol 68, Num 6, issn 1434-6060, 143.1-143.11Article

Steered Molecular Dynamics Studies of the Potential of Mean Force for Peptide Amphiphile Self-Assembly into Cylindrical NanofibersTAO YU; LEE, One-Sun; SCHATZ, George C et al.The journal of physical chemistry. A. 2013, Vol 117, Num 32, pp 7453-7460, issn 1089-5639, 8 p.Article

Molecular dynamics study on helium nanobubbles in waterYAMAMOTO, Takenori; OHNISHI, Shuhei.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 36, pp 16142-16145, issn 1463-9076, 4 p.Article

Halogen bonding in ligand-receptor systems in the framework of classical force fieldsRENDINE, Stefano; PIERACCINI, Stefano; FORNI, Alessandra et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 43, pp 19508-19516, issn 1463-9076, 9 p.Article

Multiscale approach to radiation damage induced by ion beams: complex DNA damage and effects of thermal spikesSURDUTOVICH, E; YAKUBOVICH, A. V; SOLOV'YOV, A. V et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2010, Vol 60, Num 1, pp 101-108, issn 1434-6060, 8 p.Article

Molecular dynamics simulations of the diffusion and rotation of Pt nanoclusters supported on graphiteJI HOON RYU; DONG HWA SEO; DA HYE KIM et al.PCCP. Physical chemistry chemical physics (Print). 2009, Vol 11, Num 3, pp 503-507, issn 1463-9076, 5 p.Article

Gas hydrate nucleation and cage formation at a water/methane interfaceHAWTIN, Robert W; QUIGLEY, David; RODGER, P. Mark et al.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 32, pp 4853-4864, issn 1463-9076, 12 p.Article

SiO2 on CNT : molecular dynamics simulationBARKALINE, Vyacheslav V; NELAYEV, Vladislav V; CHASHINSKI, Alexander S et al.Proceedings of SPIE, the International Society for Optical Engineering. 2006, pp 625306.1-625306.8, issn 0277-786X, isbn 0-8194-6312-4, 1VolConference Paper