Ignacio Fernández Galván

The versatility of the Cholesky decomposition in electronic structure theory

Pedersen, Thomas Bondo; Lehtola, Susi; Fdez. Galván, Ignacio; Lindh, Roland

Part of WIREs Computational Molecular Science, 2024

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A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures

Sethio, Daniel; Azzopardi, Emily; Fdez. Galván, Ignacio; Lindh, Roland

Part of Journal of Physical Chemistry A, p. 2472-2486, 2024

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Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

Calio, Paul B.; Hermes, Matthew R.; Bao, Jie J.; Fernández Galván, Ignacio et al.

Part of Journal of Physical Chemistry A, p. 1698-1706, 2024

• DOI for Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Manni, Giovanni Li; Fernández Galván, Ignacio; Alavi, Ali; Aleotti, Flavia et al.

Part of Journal of Chemical Theory and Computation, p. 6933-6991, 2023

• DOI for The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization

Fernández Galván, Ignacio; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 3418-3427, 2023

• DOI for Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
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The versatility of the Cholesky decomposition in electronic structure theory

Pedersen, Thomas Bondo; Lehtola, Susi; Fdez. Galván, Ignacio; Lindh, Roland

Part of WIREs Computational Molecular Science, 2024

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A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures

Sethio, Daniel; Azzopardi, Emily; Fdez. Galván, Ignacio; Lindh, Roland

Part of Journal of Physical Chemistry A, p. 2472-2486, 2024

• DOI for A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
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Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

Calio, Paul B.; Hermes, Matthew R.; Bao, Jie J.; Fernández Galván, Ignacio et al.

Part of Journal of Physical Chemistry A, p. 1698-1706, 2024

• DOI for Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Manni, Giovanni Li; Fernández Galván, Ignacio; Alavi, Ali; Aleotti, Flavia et al.

Part of Journal of Chemical Theory and Computation, p. 6933-6991, 2023

• DOI for The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization

Fernández Galván, Ignacio; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 3418-3427, 2023

• DOI for Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
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Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

Cuéllar-Zuquin, Juliana; Pepino, Ana Julieta; Fernández Galván, Ignacio; Rivalta, Ivan et al.

Part of Journal of Chemical Theory and Computation, p. 8258-8272, 2023

• DOI for Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes

Fernández Galván, Ignacio; Brakestad, Anders; Vacher, Morgane

Part of Physical Chemistry, Chemical Physics - PCCP, p. 1638-1653, 2022

• DOI for Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes
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Regularized CASPT2: an Intruder-State-Free Approach

Battaglia, Stefano; Fransén, Lina; Fernández Galván, Ignacio; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 4814-4825, 2022

• DOI for Regularized CASPT2: an Intruder-State-Free Approach
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Photophysical characterization and fluorescence cell imaging applications of 4-N-substituted benzothiadiazoles

Doloczki, Susanne; Holmberg, Karl O.; Galván, Ignacio Fdez.; Swartling, Fredrik J. et al.

Part of RSC Advances, p. 14544-14550, 2022

• DOI for Photophysical characterization and fluorescence cell imaging applications of 4-N-substituted benzothiadiazoles
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Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Fernández Galván, Ignacio; Raggi, Gerardo; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 571-582, 2021

• DOI for Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
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Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes

Slanina, Tomáš; Ayub, Rabia; Toldo, Josene; Sundell, Johan et al.

Part of Journal of the American Chemical Society, p. 10942-10954, 2020

• DOI for Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes
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Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives

Schalk, Oliver; Galiana, Joachim; Geng, Ting; Larsson, Tobias et al.

Part of Journal of Chemical Physics, 2020

• DOI for Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives

Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

Delcey, Mickael G; Couto, Rafael Carvalho; Sorensen, Lasse Kragh; Fernández Galván, Ignacio et al.

Part of Journal of Chemical Physics, 2020

• DOI for Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects
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Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

Raggi, Gerardo; Fernández Galván, Ignacio; Ritterhoff, Christian L.; Vacher, Morgane et al.

Part of Journal of Chemical Theory and Computation, p. 3989-4001, 2020

• DOI for Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
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Modern quantum chemistry with [Open]Molcas

Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano et al.

Part of Journal of Chemical Physics, 2020

• DOI for Modern quantum chemistry with [Open]Molcas
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Non-radiative decay and fragmentation in water molecules after 1a₁^-14a₁ excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy

Sankari, Anna; Stråhlman, Christian; Sankari, Rami; Partanen, Leena et al.

Part of Journal of Chemical Physics, 2020

• DOI for Non-radiative decay and fragmentation in water molecules after 1a₁^-14a₁ excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy
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Chemiexcitation without the Peroxide Bond?: Replacing oxygen with other heteroatoms

Fernández Galván, Ignacio; Gustafsson, Hannes; Vacher, Morgane

Part of ChemPhotoChem, p. 957-967, 2019

• DOI for Chemiexcitation without the Peroxide Bond?: Replacing oxygen with other heteroatoms

OpenMolcas: From Source Code to Insight

Fernández Galván, Ignacio; Vacher, Morgane; Alavi, Ali; Angeli, Celestino et al.

Part of Journal of Chemical Theory and Computation, p. 5925-5964, 2019

• DOI for OpenMolcas: From Source Code to Insight

How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry

Häse, Florian; Fernández Galván, Ignacio; Aspuru-Guzik, Alan; Lindh, Roland et al.

Part of Chemical Science, p. 2298-2307, 2019

• DOI for How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry
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Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

Ugandi, Mihkel; Fernández Galván, Ignacio; Widmark, Per-Olof; Lindh, Roland

Part of International Journal of Quantum Chemistry, 2018

• DOI for Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

Vacher, Morgane; Farahani, Pooria; Valentini, Alessio; Frutos, Luis Manuel et al.

Part of The Journal of Physical Chemistry Letters, p. 3790-3794, 2017

• DOI for How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

A combined theoretical and experimental study on the mechanism of spiro-adamantyl-1,2-dioxetanone decomposition

Farahani, Pooria; Oliveira, Marcelo A.; Fernández Galván, Ignacio; Baader, Wilhelm J.

Part of RSC Advances, p. 17462-17472, 2017

• DOI for A combined theoretical and experimental study on the mechanism of spiro-adamantyl-1,2-dioxetanone decomposition

Non-adabatic dynamics of the 1,2-dioxetane chemiluminescence

Vacher, Morgane; Galván, Ignacio; Brakestad, Anders; Karlsson, Hans et al.

Part of Abstracts of Papers of the American Chemical Society, 2017

Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

Francés-Monerris, Antonio; Fernández Galván, Ignacio; Lindh, Roland; Roca-Sanjuan, Daniel

Part of Theoretical Chemistry accounts, 2017

• DOI for Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

Valentini, Alessio; Rivero, Daniel; Zapata, Felipe; García-Iriepa, Cristina et al.

Part of Angewandte Chemie International Edition, p. 3842-3846, 2017

• DOI for Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones

Augusto, Felipe A.; Francés-Monerris, Antonio; Fdez. Galván, Ignacio; Roca-Sanjuán, Daniel et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 3955-3962, 2017

• DOI for Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones

QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore

Garcia-Prieto, Francisco F.; Muñoz-Losa, Aurora; Fdez. Galvan, Ignacio; Sanchez, M. Luz et al.

Part of Journal of Chemical Theory and Computation, p. 737-748, 2017

• DOI for QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

Aquilante, Francesco; Delcey, Mickael G.; Pedersen, Thomas Bondo; Fernández Galván, Ignacio et al.

Part of Molecular Physics, p. 2052-2064, 2017

• DOI for Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

Unraveling factors leading to efficient norbornadiene-quadricyclane molecular solar-thermal energy storage systems

Jorner, Kjell; Dreos, Ambra; Emanuelsson, Rikard; El Bakouri, Ouissam et al.

Part of Journal of Materials Chemistry A, p. 12369-12378, 2017

• DOI for Unraveling factors leading to efficient norbornadiene-quadricyclane molecular solar-thermal energy storage systems

Dynamical Insights into the Decomposition of 1,2-Dioxetane

Vacher, Morgane; Brakestad, Anders; Karlsson, Hans O.; Fernández Galván, Ignacio et al.

Part of Journal of Chemical Theory and Computation, p. 2448-2457, 2017

• DOI for Dynamical Insights into the Decomposition of 1,2-Dioxetane

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F. et al.

Part of Journal of Computational Chemistry, p. 506-541, 2016

• DOI for Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
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Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

Fernández Galván, Ignacio; Delcey, Mickael G.; Pedersen, Thomas Bondo; Aquilante, Francesco et al.

Part of Journal of Chemical Theory and Computation, p. 3636-3653, 2016

• DOI for Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections
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Molecular and Electronic Structure of Re2Br4(PMe3)(4)

Johnstone, Erik V.; Poineau, Frederic; Todorova, Tanya K.; Forster, Paul M. et al.

Part of Inorganic Chemistry, p. 7111-7116, 2016

• DOI for Molecular and Electronic Structure of Re2Br4(PMe3)(4)

Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation

Stenrup, Michael; Lindh, Roland; Galvan, Ignacio Fdez.

Part of Journal of Computational Chemistry, p. 1698-1708, 2015

• DOI for Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation

Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein Chromophore

Fernández García-Prieto, F.; Aguilar, M. A.; Fdez. Galván, Ignacio; Muñoz-Losa, A. et al.

Part of Journal of Physical Chemistry A, p. 5504-5514, 2015

• DOI for Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein Chromophore

A new QM/MM method oriented to the study of ionic liquids

Sanchez, M. Luz; Corchado, Jose C.; Martin, M. Elena; Fdez. Galvan, Ignacio et al.

Part of Journal of Computational Chemistry, p. 1893-1901, 2015

• DOI for A new QM/MM method oriented to the study of ionic liquids

S0 → S3 transition in recombination products of photodissociated dihalomethanes

Fernández Galván, Ignacio; Xiao, Hong-Yan; Navizet, Isabelle; Liu, Ya-Jun et al.

Part of Molecular Physics, p. 575-582, 2014

• DOI for S0 → S3 transition in recombination products of photodissociated dihalomethanes

Theoretical Study of Solvent Effects on the Ground and Low-Lying Excited Free Energy Surfaces of a Push–Pull Substituted Azobenzene

Corchado, José C.; Sánchez, M. Luz; Fernández Galván, Ignacio; Martín, M. Elena et al.

Part of Journal of Physical Chemistry B, p. 12518-12530, 2014

• DOI for Theoretical Study of Solvent Effects on the Ground and Low-Lying Excited Free Energy Surfaces of a Push–Pull Substituted Azobenzene

Quantum dynamics simulations of model chemiluminescence systems

Fernández Galván, Ignacio; Karlsson, Hans; Stenrup, Michael; Lindh, Roland

Part of Luminescence (Chichester, England Print), p. 67-67, 2014

• DOI for Quantum dynamics simulations of model chemiluminescence systems

Towards the Understanding of the Larger Phosphorescence Quantum Yield than Fluorescence in Dioxetanone

Frances-Monerris, Antonio; Roca-Sanjuan, Daniel; Fernandez Galvan, Ignacio; Lindh, Roland

Part of Luminescence (Chichester, England Print), p. 67-68, 2014

A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin

Roca-Sanjuán, Daniel; Fernández Galván, Ignacio; Giussani, Angelo; Lindh, Roland

Part of Computational and Theoretical Chemistry, p. 230-236, 2014

• DOI for A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

Barata-Morgado, Rute; Luz Sanchez, M.; Fernández Galván, Ignacio; Corchado, Jose C. et al.

Part of Theoretical Chemistry accounts, p. 1390, 2013

• DOI for Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

Solvent Effects on the Absorption Spectra of the para-Coumaric Acid Chromophore in Its Different Protonation Forms

Garcia-Prieto, Francisco F.; Fernández Galván, Ignacio; Munoz-Losa, Aurora; Aguilar, Manuel A. et al.

Part of Journal of Chemical Theory and Computation, p. 4481-4494, 2013

• DOI for Solvent Effects on the Absorption Spectra of the para-Coumaric Acid Chromophore in Its Different Protonation Forms

Chemi- and Bioluminescence of Cyclic Peroxides

Vacher, Morgane; Fernández Galván, Ignacio; Ding, Bo-Wen; Schramm, Stefan et al.

Part of Chemical Reviews, p. 6927-6974, 2018

• DOI for Chemi- and Bioluminescence of Cyclic Peroxides

Spectroscopy of linear and circular polarized ligth with the exact semiclassical light–matter interaction

Khamesian, Marjan; Fernández Galván, Ignacio; Delcey, Mickael G; Sørensen, Lasse Kragh et al.

Part of Annual Reports in Computational Chemistry: Volume 15, p. 39-76, Elsevier, 2019

• DOI for Spectroscopy of linear and circular polarized ligth with the exact semiclassical light–matter interaction

Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

Roca-Sanjuán, Daniel; Francés-Monerris, Antonio; Fernández Galván, Ignacio; Farahani, Pooria et al.

Part of Photochemistry: Volume 44, p. 16-60, Royal Society of Chemistry, 2017

• DOI for Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

Lindh, Roland; Galvan, Ignacio; Liu, Ya-Jun; Roca-Sanjuan, Daniel

Part of Photochemistry: Volume 42, p. 11-42, Royal Society of Chemistry, 2015

• DOI for Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

Recent method developments and applications in computational photochemistry, chemiluminescence and bioluminescence

Roca-Sanjuán, Daniel; Fernández Galván, Ignacio; Lindh, Roland; Liu, Ya-Jun

Part of Photochemistry: Volume 42, p. 11-42, Royal Society of Chemistry, 2015

• DOI for Recent method developments and applications in computational photochemistry, chemiluminescence and bioluminescence

Accelerating QM/MM Calculations by Using the Mean Field Approximation

Martín, M. Elena; Sánchez, M. Luz; Muñoz-Losa, Aurora; Fdez. Galván, Ignacio et al.

Part of Quantum Modeling of Complex Molecular Systems, p. 135-152, Springer, 2015

• DOI for Accelerating QM/MM Calculations by Using the Mean Field Approximation