Title	Publication Date	Language	Citations
Neural network predictions of oxygen interactions on a dynamic Pd surface	2017/01/31	English	55
RETRACTED ARTICLE: Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study	2022/01/27	English	54
DRF90: a polarizable force field	2006/05/01	English	54
DFT study of hydrogen adsorption on Al13clusters	2005/05/01	English	54
Virtual porous carbons: what they are and what they can be used for	2006/06/01	English	53
Removal of methylene blue dye from aqueous solutions by natural clinoptilolite and clinoptilolite modified by iron oxide nanoparticles	2019/01/09	English	53
Nonorthogonal tight-binding model with H–C–N–O parameterisation	2015/06/30	English	53
Reaction Field Simulations of Monatomic and Diatomic Dipolar Fluids	1991/03/01	English	53
Molecular Modelling of The Mechanism of Action of Organic Clay-Swelling Inhibitors	2001/02/01	English	53
Recent developments in methods for identifying reaction coordinates	2014/04/22	English	53
A New Monte Carlo Method for Direct Calculation of the Critical Size and the Formation Work of a Microdrop	1990/09/01	English	53
Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis	2014/05/01	English	52
Atomistica.online – web application for generating input files for ORCA molecular modelling package made with the Anvil platform	2022/09/23	English	52
Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields	2009/01/01	English	52
A Non-Iterative Matrix Method for Constraint Molecular Dynamics Simulations	1994/11/01	English	52
State point dependence of systematically coarse–grained potentials	2007/08/01	English	52
Simulation of heat conduction in nanocomposite using energy-conserving dissipative particle dynamics	2007/07/01	English	52
Part 3. Theoretical study on some amino acids and their potential activity as corrosion inhibitors for mild steel in HCl	2010/04/01	English	52
The multiscale challenge for biomolecular systems: coarse-grained modeling	2006/03/01	English	51
Water transport through carbon nanotubes with defects	2012/09/01	English	51
Molecular dynamics simulation of the graphene–water interface: comparing water models	2014/01/14	English	51
The Use of Control Quantities in Computer Simulation Experiments: Application to the Exp-6 Potential Fluid	1995/04/01	English	51
Recent developments in QM/MM methods towards open-boundary multi-scale simulations	2014/05/08	English	50
The individual and mean activity coefficients of an electrolyte from the inverse GCMC simulation	2007/12/01	English	50
Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory	1989/02/01	English	50
Molecular Simulations of Methane Adsorption in Silicalite	1991/12/01	English	50
Finite-size effects of Kirkwood–Buff integrals from molecular simulations	2017/12/22	English	49
The Ice/Water Interface: Density–Temperature Phase Diagram for the SPC/E Model of Liquid Water	2004/02/15	English	49
Multi-scale Molecular Modeling of Chemical Reactivity	2004/09/01	English	48
Large Scale Molecular Dynamics on Parallel Computers using the Link-cell Algorithm	1991/03/01	English	48