[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Single-phase local-high-concentration solid polymer electrolytes for lithium-metal batteries
Solid polymers are promising electrolytes for Li-metal batteries, but they have limitations:
they cannot simultaneously achieve high ionic conductivity, good mechanical strength and …
they cannot simultaneously achieve high ionic conductivity, good mechanical strength and …
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular …
M Mohammadzaheri, S Jamehbozorgi… - Physical Chemistry …, 2023 - pubs.rsc.org
We have investigated the interactions between a 5-aminolevulinic acid (ALA) drug and ZnO
nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density …
nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Why are lopinavir and ritonavir effective against the newly emerged coronavirus 2019? Atomistic insights into the inhibitory mechanisms
Since the emergence of a novel coronavirus disease 2019 (COVID-19) caused by severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first reported from Wuhan …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was first reported from Wuhan …
Emerging quantum computing algorithms for quantum chemistry
Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
London dispersion in molecular chemistry—reconsidering steric effects
JP Wagner, PR Schreiner - Angewandte Chemie International …, 2015 - Wiley Online Library
London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …
potential, has long been underappreciated in molecular chemistry as an important element …
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …
predictions for molecular systems of medium and large size. Jaguar focuses on …