| 2018 Table of static dipole polarizabilities of the neutral elements in the periodic table |
42 |
| MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials |
27 |
| Year-2017 nuclear quadrupole moments |
20 |
| Equation of state for the Lennard-Jones truncated and shifted fluid with a cut-off radius of 2.5 sigma based on perturbation theory and its applications to interfacial thermodynamics |
16 |
| Mean first passage time of active Brownian particle in one dimension |
14 |
| Competitive adsorption of multiple proteins to nanoparticles: the Vroman effect revisited |
13 |
| Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOST |
11 |
| On the exclusion of the negative contribution to the molecular partition function |
10 |
| Regium bonds formed by MX (MCu, Ag, Au; XF, Cl, Br) with phosphine-oxide/phosphinous acid: comparisons between oxygen-shared and phosphine-shared complexes |
9 |
| Isotope effects in liquid water via deep potential molecular dynamics |
9 |
| Constructing bilayers with tuneable ring statistics and topologies |
9 |
| Characterisation of magnetic resonance imaging (MRI) contrast agents using NMR relaxometry |
8 |
| Construction of reactive potential energy surfaces with Gaussian process regression: active data selection |
8 |
| Dynamic properties of aqueous electrolyte solutions from non-polarisable, polarisable, and scaled-charge models |
8 |
| The phase diagram and melting scenarios of two-dimensional Hertzian spheres |
8 |
| Binary pusher-puller mixtures of active microswimmers and their collective behaviour |
8 |
| Excited state dynamics of new-type thermally activated delayed fluorescence emitters: theoretical view of light-emitting mechanism |
8 |
| Tuning of pnicogen and chalcogen bonds by an aerogen-bonding interaction: a comparative ab initio study |
8 |
| Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet |
7 |
| Computation of partial molar properties using continuous fractional component Monte Carlo |
7 |
| Anomalously high heat capacity of liquids: relation to structural properties |
7 |
| Exceptional points of the Lindblad operator of a two-level system |
7 |
| Depletion-driven four-phase coexistences in discotic systems |
6 |
| Ring polymers are much stronger depleting agents than linear ones |
6 |
| Kirkwood-Buff integrals of finite systems: shape effects |
6 |
| Non-adiabatic dynamics of ring opening in cyclohexa-3-diene described by an ensemble density-functional theory method |
6 |
| Critical role of quantum dynamical effects in the Raman spectroscopy of liquid water |
6 |
| Capture of pure toxic gases through porous materials from molecular simulations |
6 |
| A correlation-hole approach to the electric double layer with counter-ions only |
6 |
| Fluorescence-lifetime-limited trapping of Rydberg helium atoms on a chip |
6 |
| Triplet-state spin labels for highly sensitive pulsed dipolar spectroscopy |
6 |
| Computational prediction on photophysical properties of two excited state intramolecular proton transfer (ESIPT) fluorophores bearing the benzothiazole group |
6 |
| A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer |
5 |
| Pre-Born-Oppenheimer molecular structure theory |
5 |
| A global potential energy surface for H2S+(X (4)A '') and quasi-classical trajectory study of the S+(S-4) + H-2(X-1 Sigma(+)(g)) reaction |
5 |
| Topological study of the H-3(++) molecular system: H-3(++) as a cornerstone for building molecules during the Big Bang |
5 |
| Effect of (H2O)(n) (n=1-3) clusters on H2O2 + HO -> HO2 + H2O reaction in tropospheric conditions: competition between one-step and stepwise routes |
5 |
| Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding |
5 |
| Molecular dynamics simulations of the chiral recognition mechanism for a polysaccharide chiral stationary phase in enantiomeric chromatographic separations |
5 |
| Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts |
5 |
| Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules |
5 |
| Pnicogen bonds in complexes with CO and CS: differentiating properties |
5 |
| Radiative transition probabilities between low-lying electronic states of N-2 |
5 |
| Accurate configurational and kinetic statistics in discrete-time Langevin systems |
5 |
| Cold ion chemistry within Coulomb crystals |
5 |
| Quantum computing methods for electronic states of the water molecule |
5 |
| Quench dynamics of two one-dimensional harmonically trapped bosons bridging attraction and repulsion |
5 |
| A DFT study for adsorption of CO on Ni, Pd and Pt atoms doped (0) boron nitride nanotube |
5 |
| The triel bond: a potential force for tuning anion-pi interactions |
5 |
| Thermodynamic and kinetic analysis of the reaction between biological catecholamines and chlorinated methylperoxy radicals |
5 |
