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Theoretical and Computational Chemistry

Working Paper

Assessment of free energies from electrostatic embedding density functional tight binding-based/molecular mechanics in periodic boundary conditions

Simone Bonfrate, Woojin Park, Dulce Trejo-Zamora, Nicolas Ferré, Cheol Ho Choi, Miquel Huix-Rotllant

Version 1 posted 07 October 2024

151

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Theoretical and Computational Chemistry

Working Paper

OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem

Vladimir Mironov, Konstantin Komarov, Jingbai Li, Igor Gerasimov, Hiroya Nakata, Mohsen Mazaheri, Kazuya Ishimura, Woojin Park, Alireza Lashkaripour, Minseok Oh, Miquel Huix-Rotllant, Seunghoon Lee, Cheol Ho Choi

Version 1 posted 26 August 2024

457

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1

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Physical Chemistry

Working Paper

Control of iron(II)-tris(2,2'-bipyridine) light-induced excited-state trapping via external electromagnetic fields

Marc Alías-Rodríguez, Miquel Huix-Rotllant

Version 1 posted 30 April 2024

183

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Theoretical and Computational Chemistry

Working Paper

Automatic Rhodopsin Modeling with Multiple Protonation Microstates

Gustavo Cardenas, Vincent Ledentu, Miquel Huix-Rotllant, Massimo Olivucci, Nicolas Ferré

Version 2 posted 06 October 2023

367

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Theoretical and Computational Chemistry

Working Paper

Analytic gradients for the electrostatic embedding QM/MM in periodic boundary conditions using particle-mesh Ewald sums and electrostatic potential fitted charge operators

Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant

Version 1 posted 20 February 2024

355

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT

Woojin Park, Alireza Lashkaripour, Konstantin Komarov, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

Version 1 posted 20 May 2024

132

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Theoretical and Computational Chemistry

Working Paper

Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM

Thomas Fay, Miquel Huix-Rotllant, Nicolas Ferré

Version 1 posted 02 June 2025

94

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Theoretical and Computational Chemistry

Working Paper

Investigating the origin of Automatic Rhodopsin Modeling outliers using the microbial Gloeobacter rhodopsin as testbed

Dario Barreiro-Lage, Vincent Ledentu, Jacopo D’Ascenzi, Miquel Huix-Rotllant, Nicolas Ferré

Version 2 posted 05 November 2024

232

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Theoretical and Computational Chemistry

Working Paper

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy

Woojin Park, Marc Alías-Rodríguez, Daeheum Cho, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

Version 1 posted 17 June 2022

326

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Doubly Tuned Exchange-Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

Konstantin Komarov, Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

Version 1 posted 14 August 2023

284

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1

Citations

Refine Search

19 results in Miquel Huix-Rotllant in Authors: Miquel Huix-Rotllant

Assessment of free energies from electrostatic embedding density functional tight binding-based/molecular mechanics in periodic boundary conditions

OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem

Control of iron(II)-tris(2,2'-bipyridine) light-induced excited-state trapping via external electromagnetic fields

Automatic Rhodopsin Modeling with Multiple Protonation Microstates

Analytic gradients for the electrostatic embedding QM/MM in periodic boundary conditions using particle-mesh Ewald sums and electrostatic potential fitted charge operators

Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT

Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM

Investigating the origin of Automatic Rhodopsin Modeling outliers using the microbial Gloeobacter rhodopsin as testbed

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy

Doubly Tuned Exchange-Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

19 results in Authors: Miquel Huix-Rotllant