Title	Publication Date	Language	Citations
Guest Editorial	2016/07/05	English
Erratum	2013/12/01	English
Thermal conductivity of ferromagnetic metallic La0.95Ag0.05MnO3manganites: role of carrier, spin waves and lattice–impurity scattering	2015/03/24	English
Boolean Scheme for Programming Trial Moves That Involve Molecule Insertion and Removal in Monte Carlo Simulation	2003/01/01	English
A simple model of the hydrophobic effect for molecular simulation of interfacial phenomena	2002/08/01	English
Preface	2020/09/13	English
A density functional theory evaluation on silicon doped boron nitride nanocones: ibuprofen drug sensing characterisation	2020/08/19	English
Electronic properties of zigzag boron nitride nanoribbons periodically embedded with four- and eight-membered rings	2020/05/03	English
Molecular modelling to understand AFM tip functionalisation and imazaquin-AHAS interactions in order to design a new nanobiosensor	2019/06/27	English
An 𝒪(n) framework for internal coordinate molecular dynamics applicable to molecules with arbitrary constraints and geometries	2020/01/07	English
Editorial	2019/03/08	English
Dynamic injection behaviour of carbon monoxide nano-jets: analysis based on molecular dynamics simulation	2019/04/10	English
Directed self-assembly structure of a diblock copolymer with homopolymer-grafted particles	2018/07/18	English
Excited state intermolecular hydrogen bond’s effect on the luminescent behaviour of the 2D covalent organic framework (PPy-COF): A TDDFT insight	2019/05/09	English
Molecular dynamics simulation of lactate dehydrogenase adsorption onto pristine and carboxylic-functionalized graphene	2019/06/25	English
Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials	2019/02/01	English
A molecular dynamics study on the thermal rectification effect at the solid–liquid interfaces between the face-centred cubic (FCC) of gold (Au) with the surfaces of (100), (110) and (111) crystal planes facing the liquid methane (CH4)	2018/10/22	English
Modelling of Ca2+-promoted structural effects in wild type and post-translationally modified Connexin26	2019/11/27	English
Monte Carlo simulations in the isothermal-isobaric ensemble: use of a ‘shell’ particle for simulating polyatomic fluids	2018/09/11	English
Molecular simulation study of CYP2B6 polymorphism with and without psoralen	2018/08/30	English
Electron–phonon coupling factor and electron heat capacity of 6H-SiC	2021/12/17	English
Two-dimensional core-softened model with water like properties: solvation of non-polar solute	2021/06/02	English
Interatomic potential for metal diborides	2021/06/06	English
Free Energy Simulations III	2021/03/24	English
Frontiers of multiscale modeling and simulation	2022/07/03	English
Investigation of structural properties of Mg-doped twisted bilayer graphene for phosphine gas detection	2022/07/03	English
Fractional calculus & machine learning methods based rubber stress-strain relationship prediction	2022/06/21	English
Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid	2022/07/06	English
Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidine	2022/04/08	English
Effects of the G48M mutant on the dynamics properties and binding mechanism of PR with SQV and ATV	2022/03/28	English