Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-
body problems such as the stationary Schrödinger equation. The review introduces basic …

Graphene has attracted great interest because of its remarkable properties and numerous
potential applications. A comprehensive understanding of its structural and dynamic …

Chlorophenols are a group of environmental-hormones (EHs) which are carcinogenic, toxic
and often precursors to dioxins. Increasing interest in their removal from environment has …

By explicitly including fractionally ionic contributions to the polarizability of a many-
component system, we are able to significantly improve on previous atom-wise many-body …

A viable hydrogen economy has thus far been hampered by the lack of an inexpensive and
convenient hydrogen storage solution meeting all requirements, especially in the areas of …

A multiscale computational technique from available quantum mechanical and Molecular
Dynamics (MD) codes to user-subroutine computational fluid dynamics (CFD) files was …

The density functional theory is used to study the hydrogen storage abilities of alkali metal Li
(Na, K), alkaline-earth metal Mg (Ca), and transition metal Ti (Ti, Sc, Y) decorated B 28 …

We present our theoretical investigation on hydrogen storage capacity of vanadium
decorated small boron clusters (B n V 2, n= 6–10) employing dispersion-corrected density …

Abstract Ti-decorated (10, 0) single-walled BN nanotubes (BNNTs) with BN defects was fully
examined by density functional theory (DFT). According to DFT formalisms, the HOMO …