Molecular Simulation Short Title: Mol. Simul. Publisher: Taylor & Francis, Abingdon ISSN: 0892-7022 Online: http://www.tandfonline.com/loi/gmos20 Comments: Journal; No longer indexed Documents Indexed: 214 Publications (1996–2012) References Indexed: 194 Publications with 6,567 References. all top 5 Latest Issues 38, No. 4-6 (2012) 38, No. 1-3 (2012) 37, No. 10-12 (2011) 37, No. 7-9 (2011) 37, No. 4-6 (2011) 37, No. 1-3 (2011) 36, No. 10-12 (2010) 36, No. 7-9 (2010) 36, No. 4-6 (2010) 36, No. 1-3 (2010) 35, No. 12-13 (2009) 35, No. 10-11 (2009) 35, No. 8-9 (2009) 35, No. 6-7 (2009) 35, No. 4-5 (2009) 35, No. 1-3 (2009) 34, No. 1-3 (2007) 33, No. 14-15 (2007) 33, No. 11-13 (2007) 33, No. 9-10 (2007) 33, No. 6-8 (2007) 33, No. 4-5 (2007) 33, No. 3 (2007) 33, No. 1-2 (2007) 32, No. 15 (2006) 32, No. 14 (2006) 32, No. 10-11 (2006) 32, No. 9 (2006) 32, No. 8 (2006) 32, No. 7 (2006) 32, No. 6 (2006) 32, No. 5 (2006) 32, No. 3-4 (2006) 32, No. 1 (2006) 31, No. 14-15 (2005) 31, No. 13 (2005) 31, No. 12 (2005) 31, No. 11 (2005) 31, No. 10 (2005) 31, No. 9 (2005) 31, No. 8 (2005) 31, No. 6-7 (2005) 31, No. 4 (2005) 31, No. 2-3 (2005) 31, No. 1 (2005) 30, No. 13-15 (2004) 30, No. 11-12 (2004) 30, No. 10 (2004) 30, No. 8 (2004) 30, No. 7 (2004) 30, No. 6 (2004) 30, No. 4 (2004) 30, No. 2-3 (2004) 30, No. 1 (2004) 29, No. 12 (2003) 29, No. 10-11 (2003) 29, No. 8 (2003) 29, No. 6-7 (2003) 29, No. 5 (2003) 29, No. 4 (2003) 29, No. 3 (2003) 29, No. 2 (2003) 29, No. 1 (2003) 28, No. 5 (2002) 27, No. 3 (2001) 27, No. 2 (2001) 27, No. 1 (2001) 26, No. 6 (2001) 26, No. 5 (2001) 26, No. 4 (2001) 26, No. 3 (2001) 26, No. 2 (2001) 25, No. 3-4 (2000) 23, No. 4-5 (2000) 22, No. 4-5 (1999) 22, No. 3 (1999) 21, No. 4 (1999) 20, No. 6 (1998) 20, No. 5 (1998) 20, No. 4 (1998) 20, No. 3 (1998) 19, No. 2 (1997) 18, No. 6 (1997) 18, No. 4 (1996) all top 5 Authors 6 Hu, Ying 6 Liu, Honglai 6 Okamoto, Yuko 4 Chan, Kwong-Yu 4 Chan, Mansun 4 Cummings, Peter T. 4 Gubbins, Keith E. 4 He, Jin 4 Pantelides, Constantinos C. 4 Simos, Theodore E. 4 Sweatman, Martin B. 3 Autran, J. L. 3 Johnson, J. Karl 3 Lísal, Martin 3 Munteanu, D. 3 Okumura, Hisashi 3 Quirke, N. 3 Snook, Ian K. 3 Sperb, Rene P. 3 Stefanović, Jelena 3 Valleau, John P. 3 Zhang, Jian 3 Zhang, Lining 2 Abu-Nada, Eiyad 2 Areshkin, D. A. 2 Belmabkhout, Y. 2 Brennan, John K. 2 Brenner, D. W. 2 Chang, Hsuehchia 2 Chen, Xueqian 2 Colmenares, Pedro J. 2 De Leeuw, Simon W. 2 De Weireld, G. 2 Frere, M. 2 Goldbeck-Wood, Gerhard 2 Hafskjold, Bjørn 2 Hyodo, Shiaki 2 Kallemov, Bakytzhan 2 Kataoka, Yosuke 2 Koishi, Takahiro 2 Lee, Song Hi 2 Lemarchand, Annie 2 Matsunaga, Shigeki 2 Miller, Gregory Hale 2 Nosé, Shuichi 2 Rey, Alejandro D. 2 Rodger, P. M. 2 Schall, J. D. 2 Shenderova, O. A. 2 Smith, Edgar Roderick 2 Tamaki, Shigeru 2 Tang, Yuk Wai 2 Tintori, O. 2 Trebotich, David P. 2 Yamada, Yuri 1 Abrams, Cameron F. 1 Ackerman, David M. 1 Adhangale, Parag 1 Akiya, Takaji 1 Al-Haik, M. S. 1 Al-Mekhnaqi, Abdulhakeem M. 1 Allen, Michael P. 1 Anand, S. V. 1 Ando, Tadashi 1 Anglade, P.-M. 1 Aranovich, Gregory L. 1 Archirel, Pierre 1 Arya, Garurav 1 Atamas, Alexander 1 Baig, Chunggi 1 Baker, Nathan A. 1 Balazs, Anna C. 1 Baraille, I. 1 Barnard, Amanda S. 1 Bath, P. 1 Beckers, J. V. L. 1 Boda, Dezső 1 Bolhuis, Peter G. 1 Bonal, Christine 1 Bonella, Sara 1 Bordat, P. 1 Bourasseau, E. 1 Boutin, Anne 1 Brańka, A. C. 1 Brooks, Charles L. 1 Buda, F. 1 Busath, David D. 1 Buxton, Gavin A. 1 Calderon, Christopher P. 1 Calero, S. 1 Carrero-Mantilla, Javier 1 Cazade, P.-A. 1 Cerutti, Rubén Alejandro 1 Chapuis, Gervais 1 Charpentier, Isabelle 1 Chen, Houyang 1 Chen, S. 1 Chen, Y. 1 Chimowitz, E. H. 1 Chirikjian, Gregory S. ...and 295 more Authors all top 5 Fields 110 Statistical mechanics, structure of matter (82-XX) 87 Quantum theory (81-XX) 43 Fluid mechanics (76-XX) 23 Numerical analysis (65-XX) 21 Biology and other natural sciences (92-XX) 15 Classical thermodynamics, heat transfer (80-XX) 7 General and overarching topics; collections (00-XX) 5 Mechanics of particles and systems (70-XX) 4 Special functions (33-XX) 4 Mechanics of deformable solids (74-XX) 3 Ordinary differential equations (34-XX) 3 Optics, electromagnetic theory (78-XX) 2 Probability theory and stochastic processes (60-XX) 1 History and biography (01-XX) 1 Partial differential equations (35-XX) 1 Harmonic analysis on Euclidean spaces (42-XX) 1 Calculus of variations and optimal control; optimization (49-XX) 1 Statistics (62-XX) 1 Computer science (68-XX) 1 Game theory, economics, finance, and other social and behavioral sciences (91-XX) 1 Information and communication theory, circuits (94-XX) Publications by Year all cited Publications top 5 cited Publications Citations contained in zbMATH Open 69 Publications have been cited 193 times in 182 Documents Cited by ▼ Year ▼ A P-stable exponentially-fitted method for the numerical integration of the Schrödinger equation. Zbl 1082.81027 Simos, T. E. 20 2005 Lattice Boltzmann simulation of diffusion-convection systems with surface chemical reaction. Zbl 0991.76063 He, Xiaoyi; Li, Ning; Goldstein, Byron 10 2000 Linkage between atomistic and mesoscale coarse-grained simulation. Zbl 1113.81328 Kinjo, T.; Hyodo, S. 10 2007 Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications. Zbl 1112.76057 Todd, B. D.; Daivis, Peter J. 8 2007 Molecular simulations of Knudson wall-slip: effect of wall morphology. Zbl 1140.76455 Arya, Garurav; Chang, Hsueh-Chia; Maginn, Edward J. 8 2003 Rupture analysis of the corneal mucus layer of the tear film. Zbl 1127.76387 Zhang, Yong Liang; Matar, Omar K.; Craster, Richard V. 8 2004 The general utility lattice program (GULP). Zbl 1047.81583 Gale, Julian D.; Rohl, Andrew L. 7 2003 Nosé-Hoover nonequilibrium dynamics and statistical mechanics. Zbl 1118.81535 Hoover, Wm. G. 7 2007 DL_POLY: Application to molecular simulation. Zbl 0993.81505 Smith, W.; Yong, C. W.; Rodger, P. M. 6 2002 Monte Carlo simulation study of a system with a dielectric boundary: Application to calcium channel selectivity. Zbl 1036.82511 Boda, Dezső; Varga, Tibor; Henderson, Douglas; Busath, David D.; Nonner, Wolfgang; Gillespie, Dirk; Eisenberg, Bob 6 2004 Activation energies from transition path sampling simulations. Zbl 1156.80417 Dellago, Christoph; Bolhuis, Peter G. 5 2004 An iterative PPPM method for simulating Coulombic systems on distributed memory parallel computers. Zbl 0961.81500 Beckers, J. V. L.; Lowe, C. P.; de Leeuw, S. W. 4 1998 An alternative to Ewald sums. I: Identities for sums. Zbl 1055.81669 Sperb, R. 4 1998 Fast multipole methods for particle dynamics. Zbl 1113.81135 Kurzak, J.; Pettitt, B. M. 4 2006 Energy nonequipartition in a sheared granular mixture. Zbl 1141.76466 Montanero, José María; Garzó, Vicente 4 2003 High algebraic order methods for the numerical solution of the Schrödinger equation. Zbl 0960.65078 Simos, T. E. 3 1999 Non-iterative constraint dynamics using velocity-explicit Verlet methods. Zbl 0961.81530 Slusher, Joseph T.; Cummings, Peter T. 3 1996 Quasi one-dimensional non-passing self-diffusion. Zbl 1126.76368 Mon, K. K.; Percus, Jerome K.; Yan, Jun 3 2003 Alternative scaling factor between Lennard-Jones and exponential-6 potential energy functions. Zbl 1134.81430 Lim, Teik-Cheng 3 2007 Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces. Zbl 1140.81467 Macpherson, Graham B.; Reese, Jason M. 3 2007 Conformational analysis of stiff chiral polymers with end-constraints. Zbl 1198.82074 Kim, J. S.; Chirikjian, G. S. 3 2006 A thermostat for molecular dynamics of complex fluids. Zbl 1118.81533 Allen, Michael P.; Schmid, Friederike 3 2007 Coulomb forces and potentials in systems with an orthorhombic unit cell. Zbl 1056.70506 Lekner, John 2 1998 An alternative to Ewald sums. II: The Coulomb potential in a periodic system. Zbl 1056.81101 Sperb, R. 2 1999 On 3DD-curves of DNA sequences. Zbl 1088.92032 Zhang, Y.; Liao, B.; Ding, K. 2 2006 Simulating fluid-solid equilibrium with the Gibbs ensemble. Zbl 1161.82302 Sweatman, M. B.; Quirke, N. 2 2004 ISIM: A program for grand canonical Monte Carlo simulations of the ionic environment of biomolecules. Zbl 1034.92041 Vitalis, Andreas; Baker, Nathan A.; McCammon, J. Andrew 2 2004 Multi-scale molecular modeling of chemical reactivity. Zbl 1156.81516 Santiso, Erik E.; Gubbins, Keith E. 2 2004 Multiscale simulation of flow-induced texture formation in polymer liquid crystals and carbonaceous mesophases. Zbl 1071.82592 Grecov, D.; de Andrade Lima, L. R. P.; Rey, A. D. 2 2005 Temperature-and-densty-scaling Monte Carlo: isothermal-isobaric thermodynamics of Lennard-Jonesium. Zbl 1071.80007 Valleau, John P. 2 2005 Simulation of ideal crystal superheating and decay. Zbl 1161.82361 Norman, G. E.; Stegailov, V. V. 2 2004 Can such long time steps really be used in dissipative particle dynamics simulations? Zbl 1071.82529 Hafskjold, Bjørn; Liew, Chee Chin; Shinoda, Wataru 2 2004 Heat transfer simulation using energy conservative dissipative particle dynamics. Zbl 1196.81286 Abu-Nada, Eiyad 2 2010 Simulation of suspensions in constricted geometries by dissipative particle dynamics. Zbl 1141.76462 Darias, J. R.; Quiroga, M.; Medina, E.; Colmenares, P. J.; Paredes V., R. 2 2003 A thermodynamic-scaling study of Gibbs-ensemble Monte Carlo. Zbl 1140.82311 Valleau, John P. 2 2003 Density functional theory of square-well chain mixtures near solid surface. Zbl 1127.82327 Zhang, Shuling; Cai, Jun; Liu, Honglai; Hu, Ying 2 2004 A new leapfrog integrator of rotational motion. The revised angular-momentum approach. Zbl 0970.70005 Omelyan, Igor P. 1 1999 A sixth order Bessel and Neumann fitted method for the numerical solution of the Schrödinger equation. Zbl 0979.65066 Simos, T. E. 1 1999 Fluctuation-induced and nonequilibrium-induced bifurcations in a thermochemical system. Zbl 1156.80408 Lemarchand, A.; Nowakowski, B. 1 2004 Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems. Zbl 1173.81357 Patel, Sandeep; Brooks, Charles L. 1 2006 A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble. Zbl 1099.81584 Keffer, D. J.; Baig, C.; Adhangale, P.; Edwards, B. J. 1 2006 An effective potential for adsorption of polar molecules on graphite. Zbl 1064.81555 Zhao, Xiongce; Johnson, J. Karl 1 2005 Temperature-and-density-scaling Monte Carlo: methodology and the canonical thermodynamics of Lennard-Jonesium. Zbl 1071.80006 Valleau, John P. 1 2005 Molecular dynamics simulations of polyampholytes inside a slit. Zbl 1074.82555 Feng, J.; Liu, H.; Hu, Y. 1 2005 A bridge between the microscopic interaction potentials in a fluid and effective long-wavelength Hamiltonians. Zbl 1126.70363 Reatto, L.; Orlandi, A.; Parola, A. 1 2003 Multiple time step Brownian dynamics for long time simulation of biomolecules. Zbl 1054.81546 Ando, Tadashi; Meguro, Toshiyuki; Yamato, Ichiro 1 2003 Development of a model for the description of intra-diffusion in homogeneous liquid Lennard-Jones mixtures. Zbl 1162.76395 Merzliak, Tatiana; Pfennig, Andreas 1 2004 Predicting the mechanical and electrical properties of nanocomposites formed from polymer blends and nanorods. Zbl 1103.82318 Buxton, Gavin A.; Balazs, Anna C. 1 2004 A Duhamel approach for the Langevin equations with holonomic constraints. Zbl 1198.82056 Kallemov, B.; Miller, G. H.; Trebotich, D. 1 2009 Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations. Zbl 1198.76097 Moučka, Filip; Nezbeda, Ivo 1 2009 New techniques for simulating crystals. Zbl 1175.82068 Sweatman, Martin B. 1 2009 Solving the equations of motion for mixed atomistic and coarse-grained systems. Zbl 1177.82136 Park, Jong Hyuk; Heyden, Andreas 1 2009 Spatial updating Monte Carlo algorithms in particle simulations. Zbl 1211.82027 Orkoulas, G. 1 2010 Local diffusion models for stochastic reacting systems: estimation issues in equation-free numerics. Zbl 1149.82021 Calderon, C. P. 1 2007 A lattice kinetic Monte Carlo study of void morphological evolution during silicon crystal growth. Zbl 1127.81352 Dai, Jianguo; Seider, W. D.; Sinno, T. 1 2007 Examination of nanoflow in rectangular slits. Zbl 1151.76427 Zhang, W.; Xia, D. 1 2007 Approximating the dynamical evolution of systems of strongly interacting overdamped particles. Zbl 1259.82069 Whitelam, Stephen 1 2011 GPU-accelerated molecular dynamics simulation of solid covalent crystals. Zbl 1264.81338 Hou, Chaofeng; Ge, Wei 1 2012 Quantum electron transport in toroidal carbon nanotubes with metallic leads. Zbl 1143.82326 Jack, M.; Encinosa, M. 1 2007 A density functional theory for Yukawa chain fluids in a nanoslit. Zbl 1195.82088 Liu, Yu; Chen, Xueqian; Liu, Honglai; Hu, Ying; Jiang, Jianwen 1 2010 Charge transport along phenylenevinylene molecular wires. Zbl 1198.82076 Prins, P.; Grozema, F. C.; Siebbeles, L. D. A. 1 2006 Statistical mechanics approach to inhomogeneous van der Waals fluids. Zbl 1119.82022 Zhou, Shiqi 1 2006 Recent developments in the molecular modeling of diffusion in nanoporous materials. Zbl 1116.76077 Dubbeldam, D.; Snurr, R. Q. 1 2007 The effects of nanotube fillers on craze formation in simulated glassy polymers under tensile load. Zbl 1156.82416 Richardson, D. G.; Abrams, C. F. 1 2007 Convergence acceleration scheme for self-consistent orthogonal-basis-set electronic structure methods. Zbl 1103.82301 Areshkin, D. A.; Shenderova, O. A.; Schall, J. D.; Brenner, D. W. 1 2003 The extent of anisotropic interactions between protein molecules in electrolyte solutions. Zbl 1027.92002 Song, Xueyu 1 2003 Diffusivities of Ar and Ne in carbon nanotubes. Zbl 1140.76468 Ackerman, David M.; Skoulidas, Anastasios I.; Sholl, David S.; Johnson, J. Karl 1 2003 Heat transfer of premelted ice in micro- and nanometer-sized powders. Zbl 1043.80508 Rao, Nanxia; Zhu, Da-Ming 1 2004 Excluded volume of hard cylinders of variable aspect ratio. Zbl 1136.82377 Ibarra-Avalos, N.; Gil-Villegas, A.; Martinez Richa, A. 1 2007 GPU-accelerated molecular dynamics simulation of solid covalent crystals. Zbl 1264.81338 Hou, Chaofeng; Ge, Wei 1 2012 Approximating the dynamical evolution of systems of strongly interacting overdamped particles. Zbl 1259.82069 Whitelam, Stephen 1 2011 Heat transfer simulation using energy conservative dissipative particle dynamics. Zbl 1196.81286 Abu-Nada, Eiyad 2 2010 Spatial updating Monte Carlo algorithms in particle simulations. Zbl 1211.82027 Orkoulas, G. 1 2010 A density functional theory for Yukawa chain fluids in a nanoslit. Zbl 1195.82088 Liu, Yu; Chen, Xueqian; Liu, Honglai; Hu, Ying; Jiang, Jianwen 1 2010 A Duhamel approach for the Langevin equations with holonomic constraints. Zbl 1198.82056 Kallemov, B.; Miller, G. H.; Trebotich, D. 1 2009 Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations. Zbl 1198.76097 Moučka, Filip; Nezbeda, Ivo 1 2009 New techniques for simulating crystals. Zbl 1175.82068 Sweatman, Martin B. 1 2009 Solving the equations of motion for mixed atomistic and coarse-grained systems. Zbl 1177.82136 Park, Jong Hyuk; Heyden, Andreas 1 2009 Linkage between atomistic and mesoscale coarse-grained simulation. Zbl 1113.81328 Kinjo, T.; Hyodo, S. 10 2007 Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications. Zbl 1112.76057 Todd, B. D.; Daivis, Peter J. 8 2007 Nosé-Hoover nonequilibrium dynamics and statistical mechanics. Zbl 1118.81535 Hoover, Wm. G. 7 2007 Alternative scaling factor between Lennard-Jones and exponential-6 potential energy functions. Zbl 1134.81430 Lim, Teik-Cheng 3 2007 Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces. Zbl 1140.81467 Macpherson, Graham B.; Reese, Jason M. 3 2007 A thermostat for molecular dynamics of complex fluids. Zbl 1118.81533 Allen, Michael P.; Schmid, Friederike 3 2007 Local diffusion models for stochastic reacting systems: estimation issues in equation-free numerics. Zbl 1149.82021 Calderon, C. P. 1 2007 A lattice kinetic Monte Carlo study of void morphological evolution during silicon crystal growth. Zbl 1127.81352 Dai, Jianguo; Seider, W. D.; Sinno, T. 1 2007 Examination of nanoflow in rectangular slits. Zbl 1151.76427 Zhang, W.; Xia, D. 1 2007 Quantum electron transport in toroidal carbon nanotubes with metallic leads. Zbl 1143.82326 Jack, M.; Encinosa, M. 1 2007 Recent developments in the molecular modeling of diffusion in nanoporous materials. Zbl 1116.76077 Dubbeldam, D.; Snurr, R. Q. 1 2007 The effects of nanotube fillers on craze formation in simulated glassy polymers under tensile load. Zbl 1156.82416 Richardson, D. G.; Abrams, C. F. 1 2007 Excluded volume of hard cylinders of variable aspect ratio. Zbl 1136.82377 Ibarra-Avalos, N.; Gil-Villegas, A.; Martinez Richa, A. 1 2007 Fast multipole methods for particle dynamics. Zbl 1113.81135 Kurzak, J.; Pettitt, B. M. 4 2006 Conformational analysis of stiff chiral polymers with end-constraints. Zbl 1198.82074 Kim, J. S.; Chirikjian, G. S. 3 2006 On 3DD-curves of DNA sequences. Zbl 1088.92032 Zhang, Y.; Liao, B.; Ding, K. 2 2006 Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems. Zbl 1173.81357 Patel, Sandeep; Brooks, Charles L. 1 2006 A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble. Zbl 1099.81584 Keffer, D. J.; Baig, C.; Adhangale, P.; Edwards, B. J. 1 2006 Charge transport along phenylenevinylene molecular wires. Zbl 1198.82076 Prins, P.; Grozema, F. C.; Siebbeles, L. D. A. 1 2006 Statistical mechanics approach to inhomogeneous van der Waals fluids. Zbl 1119.82022 Zhou, Shiqi 1 2006 A P-stable exponentially-fitted method for the numerical integration of the Schrödinger equation. Zbl 1082.81027 Simos, T. E. 20 2005 Multiscale simulation of flow-induced texture formation in polymer liquid crystals and carbonaceous mesophases. Zbl 1071.82592 Grecov, D.; de Andrade Lima, L. R. P.; Rey, A. D. 2 2005 Temperature-and-densty-scaling Monte Carlo: isothermal-isobaric thermodynamics of Lennard-Jonesium. Zbl 1071.80007 Valleau, John P. 2 2005 An effective potential for adsorption of polar molecules on graphite. Zbl 1064.81555 Zhao, Xiongce; Johnson, J. Karl 1 2005 Temperature-and-density-scaling Monte Carlo: methodology and the canonical thermodynamics of Lennard-Jonesium. Zbl 1071.80006 Valleau, John P. 1 2005 Molecular dynamics simulations of polyampholytes inside a slit. Zbl 1074.82555 Feng, J.; Liu, H.; Hu, Y. 1 2005 Rupture analysis of the corneal mucus layer of the tear film. Zbl 1127.76387 Zhang, Yong Liang; Matar, Omar K.; Craster, Richard V. 8 2004 Monte Carlo simulation study of a system with a dielectric boundary: Application to calcium channel selectivity. Zbl 1036.82511 Boda, Dezső; Varga, Tibor; Henderson, Douglas; Busath, David D.; Nonner, Wolfgang; Gillespie, Dirk; Eisenberg, Bob 6 2004 Activation energies from transition path sampling simulations. Zbl 1156.80417 Dellago, Christoph; Bolhuis, Peter G. 5 2004 Simulating fluid-solid equilibrium with the Gibbs ensemble. Zbl 1161.82302 Sweatman, M. B.; Quirke, N. 2 2004 ISIM: A program for grand canonical Monte Carlo simulations of the ionic environment of biomolecules. Zbl 1034.92041 Vitalis, Andreas; Baker, Nathan A.; McCammon, J. Andrew 2 2004 Multi-scale molecular modeling of chemical reactivity. Zbl 1156.81516 Santiso, Erik E.; Gubbins, Keith E. 2 2004 Simulation of ideal crystal superheating and decay. Zbl 1161.82361 Norman, G. E.; Stegailov, V. V. 2 2004 Can such long time steps really be used in dissipative particle dynamics simulations? Zbl 1071.82529 Hafskjold, Bjørn; Liew, Chee Chin; Shinoda, Wataru 2 2004 Density functional theory of square-well chain mixtures near solid surface. Zbl 1127.82327 Zhang, Shuling; Cai, Jun; Liu, Honglai; Hu, Ying 2 2004 Fluctuation-induced and nonequilibrium-induced bifurcations in a thermochemical system. Zbl 1156.80408 Lemarchand, A.; Nowakowski, B. 1 2004 Development of a model for the description of intra-diffusion in homogeneous liquid Lennard-Jones mixtures. Zbl 1162.76395 Merzliak, Tatiana; Pfennig, Andreas 1 2004 Predicting the mechanical and electrical properties of nanocomposites formed from polymer blends and nanorods. Zbl 1103.82318 Buxton, Gavin A.; Balazs, Anna C. 1 2004 Heat transfer of premelted ice in micro- and nanometer-sized powders. Zbl 1043.80508 Rao, Nanxia; Zhu, Da-Ming 1 2004 Molecular simulations of Knudson wall-slip: effect of wall morphology. Zbl 1140.76455 Arya, Garurav; Chang, Hsueh-Chia; Maginn, Edward J. 8 2003 The general utility lattice program (GULP). Zbl 1047.81583 Gale, Julian D.; Rohl, Andrew L. 7 2003 Energy nonequipartition in a sheared granular mixture. Zbl 1141.76466 Montanero, José María; Garzó, Vicente 4 2003 Quasi one-dimensional non-passing self-diffusion. Zbl 1126.76368 Mon, K. K.; Percus, Jerome K.; Yan, Jun 3 2003 Simulation of suspensions in constricted geometries by dissipative particle dynamics. Zbl 1141.76462 Darias, J. R.; Quiroga, M.; Medina, E.; Colmenares, P. J.; Paredes V., R. 2 2003 A thermodynamic-scaling study of Gibbs-ensemble Monte Carlo. Zbl 1140.82311 Valleau, John P. 2 2003 A bridge between the microscopic interaction potentials in a fluid and effective long-wavelength Hamiltonians. Zbl 1126.70363 Reatto, L.; Orlandi, A.; Parola, A. 1 2003 Multiple time step Brownian dynamics for long time simulation of biomolecules. Zbl 1054.81546 Ando, Tadashi; Meguro, Toshiyuki; Yamato, Ichiro 1 2003 Convergence acceleration scheme for self-consistent orthogonal-basis-set electronic structure methods. Zbl 1103.82301 Areshkin, D. A.; Shenderova, O. A.; Schall, J. D.; Brenner, D. W. 1 2003 The extent of anisotropic interactions between protein molecules in electrolyte solutions. Zbl 1027.92002 Song, Xueyu 1 2003 Diffusivities of Ar and Ne in carbon nanotubes. Zbl 1140.76468 Ackerman, David M.; Skoulidas, Anastasios I.; Sholl, David S.; Johnson, J. Karl 1 2003 DL_POLY: Application to molecular simulation. Zbl 0993.81505 Smith, W.; Yong, C. W.; Rodger, P. M. 6 2002 Lattice Boltzmann simulation of diffusion-convection systems with surface chemical reaction. Zbl 0991.76063 He, Xiaoyi; Li, Ning; Goldstein, Byron 10 2000 High algebraic order methods for the numerical solution of the Schrödinger equation. Zbl 0960.65078 Simos, T. E. 3 1999 An alternative to Ewald sums. II: The Coulomb potential in a periodic system. Zbl 1056.81101 Sperb, R. 2 1999 A new leapfrog integrator of rotational motion. The revised angular-momentum approach. Zbl 0970.70005 Omelyan, Igor P. 1 1999 A sixth order Bessel and Neumann fitted method for the numerical solution of the Schrödinger equation. Zbl 0979.65066 Simos, T. E. 1 1999 An iterative PPPM method for simulating Coulombic systems on distributed memory parallel computers. Zbl 0961.81500 Beckers, J. V. L.; Lowe, C. P.; de Leeuw, S. W. 4 1998 An alternative to Ewald sums. I: Identities for sums. Zbl 1055.81669 Sperb, R. 4 1998 Coulomb forces and potentials in systems with an orthorhombic unit cell. Zbl 1056.70506 Lekner, John 2 1998 Non-iterative constraint dynamics using velocity-explicit Verlet methods. Zbl 0961.81530 Slusher, Joseph T.; Cummings, Peter T. 3 1996 all cited Publications top 5 cited Publications all top 5 Cited by 387 Authors 21 Simos, Theodore E. 9 Anastassi, Zacharias A. 5 Braun, Richard J. 5 Shi, Baochang 5 Vlachos, Dimitrios 4 Alolyan, Ibraheem 4 Chai, Zhenhua 4 Driscoll, Tobin A. 4 Li, Zhen 3 Begley, Carolyn G. 3 Caswell, Bruce 3 Hoover, William Graham 3 James, Richard D. 3 Karniadakis, George Em 3 Konguetsof, Avrilia 3 Lim, Teik-Cheng 3 Shang, Xiaocheng 3 Sweatman, Martin B. 3 Wei, Guowei 3 Xu, Zhenli 2 Abderrahmane, Hamid Ait 2 Baker, Nathan A. 2 Bian, Xin 2 Borg, Matthew K. 2 Chen, Zhan 2 Chung, Peter W. 2 Dayal, Kaushik 2 Eisenberg, Bob 2 Forest, Mark Gregory 2 Garzó, Vicente 2 Hu, Ying 2 Hyodo, Shiaki 2 Kalogiratou, Zacharoula 2 King-Smith, P. Ewen 2 Leimkuhler, Benedict J. 2 Liu, Honglai 2 Liu, Weishi 2 Luke, Rayanne A. 2 Monovasilis, Theodoros 2 Reese, Jason M. 2 Sperb, Rene P. 2 Stoltz, Gabriel 2 Tang, Yuhang 2 Valleau, John P. 2 Zhang, Yusen 1 Abraham, Farid Fadlow 1 Adams, Nikolaus A. 1 Adhangale, Parag 1 Aktulga, Hasan Metin 1 Alam, Meheboob 1 Allen, Michael P. 1 Allouche, Moussa 1 Alperen, Abdullah 1 Alpert, Bradley K. 1 Ammar, Amine 1 Andersson, Martin 1 Ando, Tadashi 1 Areshkin, D. A. 1 Argudo, David 1 Aristoff, David 1 Astillero, Antonio 1 Atamas, Alexander 1 Awisi-Gyau, Deborah 1 Azese, Martin Ndi 1 Baig, Chunggi 1 Bao, Fubing 1 Baraille, I. 1 Baumketner, Andrij 1 Bell, John B. 1 Bello-Rivas, Juan M. 1 Bhatia, Suresh K. 1 Bianca, Carlo 1 Blassel, N. 1 Board, John A. jun. 1 Bolhuis, Peter G. 1 Bonanno, Alfio 1 Bordat, P. 1 Bouda, Faïçal Nait 1 Bowler, John R. 1 Bowler, Nicola 1 Brennan, John K. 1 Brenner, D. W. 1 Brodbeck, Dominique 1 Brunger, Axel T. 1 Burman, Matthew 1 Cai, Wei 1 Carpenter, Daniel D. 1 Cazade, P.-A. 1 Cecka, Cris 1 Čevizović, Dalibor 1 Chang, Hsuehchia 1 Chaplain, Mark A. J. 1 Chaudhry, Qasim Ali 1 Chen, Duan 1 Chen, Houyang 1 Chen, Li 1 Chen, Peirong 1 Chen, Shiyi 1 Chen, Xingwang 1 Chen, Xueqian ...and 287 more Authors all top 5 Cited in 59 Journals 23 Journal of Mathematical Chemistry 22 Journal of Computational Physics 20 Molecular Simulation 10 Journal of Statistical Physics 6 Computers & Mathematics with Applications 6 Computer Physics Communications 6 Journal of Fluid Mechanics 5 Journal of the Mechanics and Physics of Solids 4 International Journal of Heat and Mass Transfer 4 Physica A 4 SIAM Journal on Scientific Computing 4 Multiscale Modeling & Simulation 3 Computers and Fluids 3 Applied Mathematics and Computation 3 Journal of Non-Newtonian Fluid Mechanics 3 European Journal of Mechanics. B. Fluids 2 International Journal of Modern Physics B 2 Journal of Mathematical Biology 2 Physics Letters. A 2 Bulletin of Mathematical Biology 2 Journal of Computational and Applied Mathematics 2 Journal of Scientific Computing 2 International Journal of Fracture 2 Journal of Physics A: Mathematical and Theoretical 2 Communications in Computational Physics 1 Modern Physics Letters B 1 Acta Mechanica 1 Computer Methods in Applied Mechanics and Engineering 1 Journal of Engineering Mathematics 1 Nuclear Physics. B 1 Physics Reports 1 Mathematics of Computation 1 Chaos, Solitons and Fractals 1 International Journal for Numerical Methods in Engineering 1 Stochastic Analysis and Applications 1 Probability Theory and Related Fields 1 Computational Mechanics 1 Japan Journal of Industrial and Applied Mathematics 1 SIAM Journal on Applied Mathematics 1 Journal of Dynamics and Differential Equations 1 International Journal of Bifurcation and Chaos in Applied Sciences and Engineering 1 Calculus of Variations and Partial Differential Equations 1 Communications in Numerical Methods in Engineering 1 Physics of Fluids 1 Advances in Computational Mathematics 1 Proceedings of the Royal Society of London. Series A. Mathematical, Physical and Engineering Sciences 1 Communications in Nonlinear Science and Numerical Simulation 1 International Journal of Modern Physics C 1 Archives of Computational Methods in Engineering 1 Dynamics of Continuous, Discrete & Impulsive Systems. Series B. Applications & Algorithms 1 Discrete and Continuous Dynamical Systems. Series B 1 Granular Matter 1 International Journal of Computational Methods 1 Mathematical Biosciences and Engineering 1 European Series in Applied and Industrial Mathematics (ESAIM): Mathematical Modelling and Numerical Analysis 1 Nonlinear Analysis. Hybrid Systems 1 Molecular Based Mathematical Biology 1 AMM. Applied Mathematics and Mechanics. (English Edition) 1 Chelyabinskiĭ Fiziko-Matematicheskiĭ Zhurnal all top 5 Cited in 29 Fields 62 Statistical mechanics, structure of matter (82-XX) 48 Fluid mechanics (76-XX) 47 Numerical analysis (65-XX) 36 Quantum theory (81-XX) 28 Biology and other natural sciences (92-XX) 15 Partial differential equations (35-XX) 13 Mechanics of deformable solids (74-XX) 13 Optics, electromagnetic theory (78-XX) 11 Classical thermodynamics, heat transfer (80-XX) 9 Ordinary differential equations (34-XX) 9 Probability theory and stochastic processes (60-XX) 8 Dynamical systems and ergodic theory (37-XX) 4 Differential geometry (53-XX) 4 Mechanics of particles and systems (70-XX) 3 Special functions (33-XX) 3 Computer science (68-XX) 2 Statistics (62-XX) 1 History and biography (01-XX) 1 Algebraic geometry (14-XX) 1 Topological groups, Lie groups (22-XX) 1 Potential theory (31-XX) 1 Approximations and expansions (41-XX) 1 Operator theory (47-XX) 1 Calculus of variations and optimal control; optimization (49-XX) 1 Convex and discrete geometry (52-XX) 1 Relativity and gravitational theory (83-XX) 1 Operations research, mathematical programming (90-XX) 1 Systems theory; control (93-XX) 1 Information and communication theory, circuits (94-XX) Citations by Year