Search

Categories

Theoretical and Computational Chemistry

(5)

Content Types

Working Paper

(5)

Published Date

Over 3 years

(4)

Last 3 years

(1)

Keywords

kriging

Authors

5 results in Keywords: kriging

Theoretical and Computational Chemistry

The Use of Kriging Within the SCF Procedure

Christian L. Ritterhoff

Version 1 posted 09 March 2020

526

Downloads

1

Citations

Theoretical and Computational Chemistry

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Ignacio Fernández Galván, Gerardo Raggi, Roland Lindh

Version 3 posted 30 December 2020

582

Downloads

Theoretical and Computational Chemistry

DL_FFLUX: a parallel, quantum chemical topology force field

Ben Symons, Michael Bane, Paul Popelier

Version 1 posted 22 June 2021

275

Downloads

Theoretical and Computational Chemistry

Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water

Paul Popelier, Ben Symons

Version 1 posted 06 April 2022

239

Downloads

Theoretical and Computational Chemistry

Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

Gerardo Raggi, Ignacio Fernández Galván, Christian L. Ritterhoff, Morgane Vacher, Roland Lindh

Version 3 posted 27 April 2020

893

Downloads