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Results 1 to 25 of 14074

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Daniel Kivelson : His contributions to the dynamics of liquidsWILLIAMS, Graham.Journal of non-crystalline solids. 2005, Vol 351, Num 33-36, pp 2710-2715, issn 0022-3093, 6 p.Conference Paper

Application of steered molecular dynamics (SMD) to study DNA-drug complexes and probing helical propensity of amino acidsORZECHOWSKI, Marek; CIEPLAK, Piotr.Journal of physics. Condensed matter (Print). 2005, Vol 17, Num 18, pp S1627-S1640, issn 0953-8984Conference Paper

Molecular dynamics study of polyether polyamino methylene phosphonates as an inhibitor of anhydrite crystalWENYAN SHI; MINGZHU XIA; WU LEI et al.Desalination (Amsterdam). 2013, Vol 322, pp 137-143, issn 0011-9164, 7 p.Article

Growth and properties of Cu thin film deposited on Si(0 01) substrate: A molecular dynamics simulation studyJUN ZHANG; CHONG LIU; YONGHUA SHU et al.Applied surface science. 2012, Vol 261, pp 690-696, issn 0169-4332, 7 p.Article

Molecular dynamics study of nanoparticle evolution in a background gas under laser ablation conditionsGOURIET, K; ZHIGILEI, L. V; ITINA, T. E et al.Applied surface science. 2009, Vol 255, Num 10, pp 5116-5119, issn 0169-4332, 4 p.Conference Paper

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

Constraints: From Physical Principles to Molecular Simulations and BeyondECHENIQUE, P; CICOTTI, G.The European physical journal. Special topics. 2011, Vol 200, issn 1951-6355, 272 p.Serial Issue

Impact and spreading behavior of cluster atoms bombarding substratesFANG, Te-Hua; KANG, Shao-Hui; LIAO, Jia-Hung et al.Applied surface science. 2010, Vol 256, Num 5, pp 1395-1398, issn 0169-4332, 4 p.Article

Conformational Study of GSH and GSSG Using Constant-pH Molecular Dynamics SimulationsVILA-VICOSA, Diogo; TEIXEIRA, Vitor H; SANTOS, Hugo A. F et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 25, pp 7508-7518, issn 1520-6106, 11 p.Article

D3h 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

Self-Diffusivity Estimation by Molecular DynamicsGEREK, Z. Nevin; ELLIOTT, J. Richard.Industrial & engineering chemistry research. 2010, Vol 49, Num 7, pp 3411-3423, issn 0888-5885, 13 p.Article

Biomolecules as soft matter surfacesBITTNER, Alexander M; HEBER, Frederik; HAMAEKERS, Jan et al.Surface science. 2009, Vol 603, Num 10-12, pp 1922-1925, issn 0039-6028, 4 p.Article

Classical molecular dynamics: whither?RAPAPORT, D. C.Computer physics communications. 2002, Vol 146, Num 1, issn 0010-4655, p. 134Conference Paper

Computing aspects of molecular dynamics simulationSUMNESH GUPTA.Computer physics communications. 1992, Vol 70, Num 2, pp 243-270, issn 0010-4655Article

Predicting Mutation-Induced Stark Shifts in the Active Site of a Protein with a Polarized Force FieldXIANWEI WANG; XIAO HE; ZHANG, John Z. H et al.The journal of physical chemistry. A. 2013, Vol 117, Num 29, pp 6015-6023, issn 1089-5639, 9 p.Article

Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering ToolMAGINN, E. J; ELLIOTT, J. R.Industrial & engineering chemistry research. 2010, Vol 49, Num 7, pp 3059-3078, issn 0888-5885, 20 p.Article

Comparative dynamical study of the HD and H2 isotopomers interacting with Pd(111) and Cu( 1 10) surfacesRAMIREZ, C. A; BUSNENGO, H. F.Surface science. 2009, Vol 603, Num 21, pp 3171-3178, issn 0039-6028, 8 p.Article

Molecular dynamics study of explosive crystallization of SiGe and boron-doped SiGe alloysALBENZE, Erik J; THOMPSON, Michael O; CLANCY, Paulette et al.Industrial & engineering chemistry research. 2006, Vol 45, Num 16, pp 5628-5639, issn 0888-5885, 12 p.Article

Application of molecular dynamics simulation in micro/nano tribology : Special issue on nanotribologyeEDA, Hiroshi; SHIMIZU, Jun.Japanese journal of tribology. 2004, Vol 49, Num 3, pp 223-232, issn 1045-7828, 10 p.Article

Theoretical pKa estimates for solvated P(OH)5 from coordination constrained Car-Parrinello molecular dynamicsDOLTSINIST, Nikos L; SPRIK, Michiel.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 12, pp 2612-2618, issn 1463-9076, 7 p.Article

Molecular-dynamics study of binary soft-sphere glasses: Quench-rate effects and aging effectsMIYAGAWA, H; HIWATARI, Y.Physical review. A, General physics. 1989, Vol 40, Num 10, pp 6007-6013, issn 0556-2791, 7 p.Article

Interactions between clay portions with various contacts and subjected to specific environmental conditionsZHENG, Y; ZAOUI, A; PASTEAU, A et al.Applied surface science. 2014, Vol 292, pp 311-318, issn 0169-4332, 8 p.Article

Thermal Isomerization of the Chromoprotein asFP595 and Its Kindling Mutant A143G: QM/MM Molecular Dynamics SimulationsMIRONOV, Vladimir A; KHRENOVA, Maria G; GRIGORENKO, Bella L et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 43, pp 13507-13514, issn 1520-6106, 8 p.Article

Molecular dynamics simulation of CH3 interaction with Si(100) surfaceGOU, F; GLEESON, M. A; KLEYN, A. W et al.Surface science. 2007, Vol 601, Num 18, pp 3965-3969, issn 0039-6028, 5 p.Conference Paper

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