Machine learning force fields
In recent years, the use of machine learning (ML) in computational chemistry has enabled
numerous advances previously out of reach due to the computational complexity of …
numerous advances previously out of reach due to the computational complexity of …
[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 …
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface …
We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …
density of a solute molecule interacting with a continuum description of the solvent. The …
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …
with extensive capabilities for large scale simulations of chemical and biological systems …
Cclib: a library for package‐independent computational chemistry algorithms
NM O'boyle, AL Tenderholt… - Journal of computational …, 2008 - Wiley Online Library
There are now a wide variety of packages for electronic structure calculations, each of which
differs in the algorithms implemented and the output format. Many computational chemistry …
differs in the algorithms implemented and the output format. Many computational chemistry …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects
Abstract Machine-learned force fields combine the accuracy of ab initio methods with the
efficiency of conventional force fields. However, current machine-learned force fields …
efficiency of conventional force fields. However, current machine-learned force fields …
Coupled-cluster theory in quantum chemistry
Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …
electronic-structure theories applicable to moderate-sized molecules. Though it was …
Elucidating reaction mechanisms on quantum computers
With rapid recent advances in quantum technology, we are close to the threshold of
quantum devices whose computational powers can exceed those of classical …
quantum devices whose computational powers can exceed those of classical …
What is NBO analysis and how is it useful?
F Weinhold, CR Landis… - International reviews in …, 2016 - Taylor & Francis
Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …
computational solutions of Schrödinger's wave equation into the familiar language of …