| Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies |
19 |
| The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation(dagger) |
19 |
| Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach |
16 |
| MolMod - an open access database of force fields for molecular simulations of fluids |
16 |
| Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage |
14 |
| Molecular-level insights into furfural hydrogenation intermediates over single-atomic Cu catalysts on magnesia and silica nanoclusters |
13 |
| iRASPA: GPU-accelerated visualization software for materials scientists |
11 |
| Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials |
11 |
| On the convergence of multi-scale free energy simulations |
10 |
| Non-equilibrium molecular dynamics study on radial thermal conductivity and thermal rectification of graphene |
8 |
| Finite-size effects of Kirkwood-Buff integrals from molecular simulations |
8 |
| Methane adsorption and hydrogen atom abstraction at diatomic radical cation metal oxo clusters: first-principles calculations |
8 |
| Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX |
8 |
| Removal of methylene blue dye from aqueous solutions by natural clinoptilolite and clinoptilolite modified by iron oxide nanoparticles |
8 |
| Phase stability, elastic, anisotropic and thermodynamic properties of HoT2Al20 (T=Ti, V, Cr) intermetallic cage compounds |
8 |
| Understanding interaction and dynamics of water molecules in the epoxy via molecular dynamics simulation |
7 |
| Recent advances in maximum entropy biasing techniques for molecular dynamics |
7 |
| Nonlinear machine learning in simulations of soft and biological materials |
7 |
| Molecular dynamics simulations and contact angle of surfactant at the coal-water interface |
7 |
| Free energy simulations for protein ligand binding and stability |
6 |
| Molecular dynamics simulations of ion separation in nano-channel water flows using an electric field |
6 |
| Molecular simulations of adsorption and separation of ethylene/ethane and propylene/propane mixtures on Ni-2(dobdc) and Ni-2(m-dobdc) metal-organic frameworks |
6 |
| Thermal stability of carbon [n,5] prismanes (n=2-4): a molecular dynamics study |
6 |
| Molecular simulation of methane adsorption and its effect on kaolinite swelling as functions of pressure and temperature |
6 |
| Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems |
6 |
| Recruiting machine learning methods for molecular simulations of proteins |
6 |
| Structural insights into Rab21 GTPase activation mechanism by molecular dynamics simulations |
6 |
| Predicting CO2 adsorption and reactivity on transition metal surfaces using popular density functional theory methods |
6 |
| A computational avenue towards understanding and design of zwitterionic anti-biofouling materials |
5 |
| Machine learning and molecular design of self-assembling pi-conjugated oligopeptides |
5 |
| Rutin as promising drug for the treatment of Parkinson's disease: an assessment of MAO-B inhibitory potential by docking, molecular dynamics and DFT studies |
5 |
| Terpenoids as promising therapeutic molecules against Alzheimer's disease: amyloid beta- and acetylcholinesterase-directed pharmacokinetic and molecular docking analyses |
5 |
| Effects of interaction with sulphur compounds and free volume in imidazolium-based ionic liquid on desulphurisation: a molecular dynamics study |
5 |
| Effect of the surface charge density of nanoparticles on their translocation across pulmonary surfactant monolayer: a molecular dynamics simulation |
5 |
| First-principles study on the structures and electronic properties of graphene-supported Ni-n (n=1-6) clusters |
5 |
| Computational study about the derivatives of pyrrole as high-energy-density compounds |
5 |
| First-principles investigations on structural stability, elastic and electronic properties of Co7M6 (M= W, Mo, Nb) mu phases |
5 |
| Using limiting activity coefficients to efficiently evaluate the ability of fixed-charge force fields to model miscible water plus cosolvent mixtures |
5 |
| Atomistic uniaxial tension tests: investigating various many-body potentials for their ability to produce accurate stress strain curves using molecular dynamics simulations |
5 |
| Molecular dynamics simulations of interaction between sub-bituminous coal and water |
5 |
| Structure and rheology of self-assembled aqueous suspensions of nanoparticles and wormlike micelles |
5 |
| Computational discovery of nanoporous materials for energy- and environment-related applications |
5 |
| Diffusion and interaction mechanism of rejuvenating agent with virgin and recycled asphalt binder: a molecular dynamics study |
5 |
| DPD simulation of non-Newtonian electroosmotic fluid flow in nanochannel |
5 |
| Evaluations of the accuracies of DMol3 density functionals for calculations of experimental binding enthalpies of N- CO, H- C2H2 at catalytic metal sites |
4 |
| Analysis of deformation behaviour of Al-Ni-Co thin film coated aluminium during nano-indentation: a molecular dynamics study |
4 |
| Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid |
4 |
| Investigation of TiO2 anatase (101), (100) and (110) facets as immobilizer for a potential anticancer RNA aptamer: a classical molecular dynamics simulation |
4 |
| Effects of non-aqueous solvents on CO2 absorption in monoethanolamine: Ab initio calculations |
4 |
| Calculation of the surface tension of water: 40 years of molecular simulations |
4 |
