Title	Publication Date	Language	Citations
Nucleation of water clusters on functionalised graphite with kinetic Monte Carlo scheme	2022/05/23	English
First-principles study of the adsorption and diffusion mechanisms of lithium dendrite growth	2022/12/22	English
A quantum chemical study of LIX63 hydroxyoxime syn/anti isomerisation	2020/12/08	English
Nanoscrolls made from boron nitride nanotubes with helical fissure	2021/02/08	English
Formation of the various types of daisy chains constructed by modified cyclodextrin depending on the bond angle of the modified part linked to α-cyclodextrin	2021/09/28	English
Library-based lead compound discovery for CS-1 protein in multiple myeloma: homology modelling, molecular dynamic simulations, virtual screening and molecular docking	2021/08/30	English
Structures and structural evolution of MN (M = Pt, Ag, Au, N=2-20) from combined revised particle swarm optimization and density function theory	2021/09/14	English
Modelling aggregates of cetyltrimethylammonium bromide on gold surfaces using dissipative particle dynamics simulations	2021/07/07	English
Molecular simulation of adsorption thermodynamics and dynamics behavior of GOs at air-water interface	2021/08/19	English
Long range corrections for inhomogeneous fluids containing a droplet or a bubble	2021/07/28	English
Analysis of the thermal rectification in silicon structure with triangular holes	2021/08/14	English
Insight into the structural, thermal and ion transport properties of solid and liquid Mg3N2: a model potential and NPT molecular dynamics simulation	2022/02/18	English
Molecular dynamics study of lipid bilayer asymmetry induced by ion concentration gradient and electronic polarizability	2022/02/02	English
Differences in the local anaesthesia effect by lidocaine and bupivacaine based on free energy analysis	2022/03/23	English
Erratum	2013/11/01	English
Investigation on bioactive protection of the amino acids derived from LEA protein on insulin by molecular simulation	2013/09/01	English
Correlation of the morphology and electrical conductivity in thin films of PEDT/PSS complex: an integrated meso-scale simulation study	2011/05/01	English
Characterisation of the effect of electrostatic interaction on the structure of Trp-cage using molecular dynamics simulation	2010/11/01	English
Hypothesis of a proton switch in QM/MM modelling of interaction of dUMP analogues with thymidylate synthase	2010/11/01	English
Alanine-based peptides containing polar residues presumably favour α-helical structure entropically	2011/04/01	English
Influence of HOCl…O3and HOCl…HOCl interactions on the stability of O3(HOCl)2complexes: a theoretical study	2011/04/01	English
Theoretical study on the gas and solution phase enthalpies, free energies and equilibrium constants for the isomerisation of [1.1]paracyclophane derivatives as potential molecular switches	2011/04/01	English
Solvent and substituent effects on the electronic structures of triazoles: computational study	2011/01/01	English
Computer modelling study on the compatibility of PEO–PMMA block copolymers	2011/02/01	English
Molecular modelling study on human histamine H1 receptor and its applications in virtual lead identification for designing novel inverse agonists	2011/02/01	English
Free energy surface for rotamers ofcis-enol malonaldehyde in aqueous solution studied by molecular dynamics calculations	2014/09/16	English
Quantum simulation for muoniated and deuterated methyl radicals in implicit water solvent: combinedab initiopath integral molecular dynamics and the polarizable continuum model simulation study	2014/08/14	English
Molecular simulation of framework materials	2015/09/11	English
Guest Editorial Introduction	2015/11/26	English
The science and life of Ian K. Snook	2015/11/26	English