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8 results in Keywords: quantum chemical topology

Theoretical and Computational Chemistry

Working Paper

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

Paul Popelier, Ben Symons

Version 1 posted 06 April 2022

209

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Theoretical and Computational Chemistry

Working Paper

DL_FFLUX: a parallel, quantum chemical topology force field

Ben Symons, Michael Bane, Paul Popelier

Version 1 posted 22 June 2021

254

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Physical Chemistry

Working Paper

Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space

José Luis Casals-Sainz, Jesús Jara-Cortés, Jesús Hernández-Trujillo, José Manuel Guevara-Vela, Evelio Francisco, Angel Martín Pendás

Version 1 posted 30 April 2019

747

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Physical Chemistry

Working Paper

A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy

Fernando Jiménez-Grávalos, Dimas Suárez

Version 2 posted 23 June 2021

432

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Theoretical and Computational Chemistry

Working Paper

Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches

Angel Martín Pendás, Evelio Francisco

Version 1 posted 06 November 2020

553

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Physical Chemistry

Working Paper

Quantum Chemical Topology as a Theory of Open Quantum Systems

Angel Martín Pendás, Evelio Francisco

Version 1 posted 02 November 2018

888

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Theoretical and Computational Chemistry

Working Paper

Questioning the orbital picture of magnetic spin coupling: a real space alternative

Ángel Martín Pendás, Evelio Francisco

Version 1 posted 28 July 2021

334

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Theoretical and Computational Chemistry

Working Paper

Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

Matt Brown, Jonathan Skelton, Paul Popelier

Version 1 posted 13 June 2023

143

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8 results in quantum chemical topology in Keywords: quantum chemical topology

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

DL_FFLUX: a parallel, quantum chemical topology force field

Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space

A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy

Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches

Quantum Chemical Topology as a Theory of Open Quantum Systems

Questioning the orbital picture of magnetic spin coupling: a real space alternative

Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

8 results in Keywords: quantum chemical topology