Molecular Simulation

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Top Articles

#	Title	Journal	Year	Citations
1	The General Utility Lattice Program (GULP)	Molecular Simulation	2003	1,921
2	Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures	Molecular Simulation	1988	1,554
3	RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials	Molecular Simulation	2016	1,266
4	A Leap-frog Algorithm for Stochastic Dynamics	Molecular Simulation	1988	1,011
5	Computational structure characterisation tools in application to ordered and disordered porous materials	Molecular Simulation	2011	548
6	DL_POLY: Application to molecular simulation	Molecular Simulation	2002	536
7	Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions	Molecular Simulation	1991	470
8	Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO₂	Molecular Simulation	1991	413
9	Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants	Molecular Simulation	2007	407
10	Targeted Molecular Dynamics Simulation of Conformational Change-Application to the T ↔ R Transition in Insulin	Molecular Simulation	1993	389
11	The conductor-like screening model for polymers and surfaces	Molecular Simulation	2006	365
12	Object-oriented Programming Paradigms for Molecular Modeling	Molecular Simulation	2003	360
13	Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review	Molecular Simulation	1992	340
14	Computer Simulation Studies of Zeolite Structure	Molecular Simulation	1988	326
15	On the inner workings of Monte Carlo codes	Molecular Simulation	2013	325
16	Monte Carlo methods in Materials Studio	Molecular Simulation	2013	272
17	An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations	Molecular Simulation	1993	271
18	Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants	Molecular Simulation	2010	260
19	Cutoff Errors in the Ewald Summation Formulae for Point Charge Systems	Molecular Simulation	1992	244
20	MCCCS Towhee: a tool for Monte Carlo molecular simulation	Molecular Simulation	2013	230
21	Leapfrog Rotational Algorithms	Molecular Simulation	1992	211
22	On the potential of connected stars as auxetic systems	Molecular Simulation	2005	202
23	A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems	Molecular Simulation	1994	187
24	An Iterative PPPM Method for Simulating Coulombic Systems on Distributed Memory Parallel Computers	Molecular Simulation	1998	181
25	A short description of DL_POLY	Molecular Simulation	2006	180
26	Recent developments in the molecular modeling of diffusion in nanoporous materials	Molecular Simulation	2007	166
27	On The Berendsen Thermostat	Molecular Simulation	1994	156
28	Capillary Condensation: A Molecular Simulation Study	Molecular Simulation	1989	149
29	Diffusivities of Ar and Ne in Carbon Nanotubes	Molecular Simulation	2003	146
30	Optimisation of the Ewald Sum for Large Systems	Molecular Simulation	1994	145
31	Unconstrained enhanced sampling for free energy calculations of biomolecules: a review	Molecular Simulation	2016	139
32	Calculating Free Energies Using a Scaled-Force Molecular Dynamics Algorithm	Molecular Simulation	2002	134
33	Harvesting graphics power for MD simulations	Molecular Simulation	2008	131
34	Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies	Molecular Simulation	2019	130
35	Coarse-grained molecular models of water: a review	Molecular Simulation	2012	128
36	Raman, FT-IR spectroscopic analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles	Molecular Simulation	2011	123
37	DL_MESO: highly scalable mesoscale simulations	Molecular Simulation	2013	123
38	The simulation of imidazolium-based ionic liquids†	Molecular Simulation	2006	121
39	Investigation of the Air Separation Properties of Zeolites Types A, X and Y by Monte Carlo Simulations	Molecular Simulation	1995	120
40	A review on the mechanical and thermal properties of graphene and graphene-based polymer nanocomposites: understanding of modelling and MD simulation	Molecular Simulation	2020	119
41	An Interatomic Potential Model for H₂O: Applications to Water and Ice Polymorphs	Molecular Simulation	1994	117
42	Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes	Molecular Simulation	2006	117
43	Hybrid approach for generating realistic amorphous carbon structure using metropolis and reverse Monte Carlo	Molecular Simulation	2002	116
44	Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems	Molecular Simulation	2006	116
45	Molecular Dynamics Simulations with Interaction Potentials Including Polarization Development of a Noniterative Method and Application to Water	Molecular Simulation	1990	114
46	Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores	Molecular Simulation	2015	114
47	A New Version of the Insertion Particle Method for Determining the Chemical Potential by Monte Carlo Simulation	Molecular Simulation	1991	113
48	iRASPA: GPU-accelerated visualization software for materials scientists	Molecular Simulation	2018	112
49	On the Choice of Dihedral Angle Potential Energy Functions forn-Alkanes	Molecular Simulation	2000	111
50	An online parameter and property database for the TraPPE force field	Molecular Simulation	2014	111

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