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Theoretical and Computational Chemistry

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(5)

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Keywords

kriging

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5 results in Keywords: kriging

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

271

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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

238

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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

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Theoretical and Computational Chemistry

The Use of Kriging Within the SCF Procedure

Christian L. Ritterhoff

Version 1 posted 09 March 2020

526

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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

572

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