Scientific Publications

A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
Daniel Sethio, Emily Azzopardi, Ignacio Fdez. Galván, Roland Lindh
J. Phys. Chem. A 128 (2024) 2472–2486 [preprint]
pdf: JPhysChemA-128-2472.pdf [3.22 MiB]

Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
Paul B. Calio, Matthew R. Hermes, Jie J. Bao, Ignacio Fdez. Galván, Roland Lindh, Donald G. Truhlar, Laura Gagliardi
J. Phys. Chem. A 128 (2024) 1698–1706

The versatility of Cholesky decomposition in electronic structure theory
Thomas Bondo Pedersen, Susi Lehtola, Ignacio Fdez. Galván, Roland Lindh
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 14 (2024) e1692 [preprint]
pdf: WileyInterdiscipRevComputMolSci-14-e1692.pdf [2.97 MiB]

Characterising conical intersections in DNA/RNA nucleobases with multiconfigurational wave functions of varying active space size
Juliana Cuéllar-Zuquin, Ana Julieta Pepino, Ignacio Fdez. Galván, Ivan Rivalta, Francesco Aquilante, Marco Garavelli, Roland Lindh, Javier Segarra-Martí
J. Chem. Theory Comput. 19 (2023) 8258–8272 [preprint]
pdf: JChemTheoryComput-19-8258.pdf [7.09 MiB]

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
J. Chem. Theory Comput. 19 (2023) 6933–6991 [preprint]
pdf: JChemTheoryComput-19-6933.pdf [12.9 MiB]

Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
Ignacio Fdez. Galván, Roland Lindh
J. Chem. Theory Comput. 19 (2023) 3418–3427 [preprint]
pdf: JChemTheoryComput-19-3418.pdf [4.43 MiB]

Multiconfigurational quantum chemistry: The CASPT2 method
Stefano Battaglia, Ignacio Fdez. Galván, Roland Lindh
Chapter 5 in Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches (Cristina García-Iriepa, Marco Marazzi, eds.), pp. 135–162. Elsevier, 2023 [preprint]
ISBN: 978-0-323-91738-4
pdf: Chapter-5-2023.pdf [411 KiB]

Molecular structure optimizations with Gaussian process regression
Roland Lindh, Ignacio Fdez. Galván
Chapter 17 in Quantum Chemistry in the Age of Machine Learning (Pavlo Dral, ed.), pp. 391–428. Elsevier, 2022
ISBN: 978-0-323-90049-2
pdf: Chapter-17-2022.pdf [1.30 MiB]

Regularized CASPT2: an Intruder-State-Free Approach
Stefano Battaglia, Lina Fransén, Ignacio Fdez. Galván, Roland Lindh
J. Chem. Theory Comput. 18 (2022) 4814–4825 [preprint]
pdf: JChemTheoryComput-18-4814.pdf [2.35 MiB]

Photophysical characterization and fluorescence cell imaging applications of 4-N-substituted benzothiadiazoles
Susanne Doloczki, Karl O. Holmberg, Ignacio Fdez. Galván, Fredrik J. Swartling, Christine Dyrager
RSC Adv. 12 (2022) 14544–14550
pdf: RSCAdv-12-14544.pdf [1.22 MiB]

Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes
Ignacio Fdez. Galván, Anders Brakestad, Morgane Vacher
Phys. Chem. Chem. Phys. 24 (2022) 1638–1653 [preprint]
pdf: PhysChemChemPhys-24-1638.pdf [8.93 MiB]

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
Ignacio Fdez. Galván, Gerardo Raggi, Roland Lindh
J. Chem. Theory Comput. 17 (2021) 571–582 [preprint]
pdf: JChemTheoryComput-17-571.pdf [1.91 MiB]

Motivation and Basic Concepts
Sandra Gómez, Ignacio Fdez. Galván, Roland Lindh, Leticia González
Chapter 1 in Quantum Chemistry and Dynamics of Excited States: Methods and Applications (Leticia González, Roland Lindh, eds.), pp. 1–12. Wiley, 2021
ISBN: 978-1-119-41775-0
pdf: Chapter-1-2021.pdf [272 KiB]

Multi-Configurational Reference Perturbation Theory with a CASSCF Reference Function
Roland Lindh, Ignacio Fdez. Galván
Chapter 10 in Quantum Chemistry and Dynamics of Excited States: Methods and Applications (Leticia González, Roland Lindh, eds.), pp. 299–353. Wiley, 2021
ISBN: 978-1-119-41775-0
pdf: Chapter-10-2021.pdf [799 KiB]

Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effects
Mickaël G. Delcey, Rafael C. Couto, Lasse K. Sørensen, Ignacio Fdez. Galván, Meiyuan Guo, Roland Lindh, Marcus Lundberg
J. Chem. Phys. 153 (2020) 024114(1–12)
pdf: JChemPhys-153-024114.pdf [3.82 MiB]

Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes
Tomáš Slanina, Rabia Ayub, Josene Toldo, Johan Sundell, Wangchuk Rabten, Marco Nicaso, Igor Alabugin, Ignacio Fdez. Galván, Arvind K. Gupta, Roland Lindh, Andreas Orthaber, Richard J. Lewis, Gunnar Grönberg, Joakim Bergman, Henrik Ottosson
J. Am. Chem. Soc. 142 (2020) 10942–10954
pdf: JAmChemSoc-142-10942.pdf [2.26 MiB]

Machine learning for analysing ab initio molecular dynamics simulations
Florian Häse, Ignacio Fdez. Galván, Alán Aspuru-Guzik, Roland Lindh, Morgane Vacher
J. Phys.: Conf. Ser. 1412 (2020) 042003(1–8)
pdf: JPhysConfSer-1412-042003.pdf [510 KiB]

Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
Gerardo Raggi, Ignacio Fdez. Galván, Christian L. Ritterhoff, Morgane Vacher, Roland Lindh
J. Chem. Theory Comput. 16 (2020) 3989–4001 [preprint]
pdf: JChemTheoryComput-16-3989.pdf [973 KiB]

Modern Quantum Chemistry with [Open]Molcas
Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin A. Borin, Liviu F. Chibotaru, Irene Conti, Luca De Vico, Mikael Delcey, Ignacio Fdez. Galván, Nicolas Ferré, Leon Freitag, Marco Garavelli, Xuejun Gong, Stefan Knecht, Ernst D. Larsson, Roland Lindh, Marcus Lundberg, Per Åke Malmqvist, Artur Nenov, Jesper Norell, Michael Odelius, Massimo Olivucci, Thomas B. Pedersen, Laura Pedraza-González, Quan M. Phung, Kristine Pierloot, Markus Reiher, Igor Schapiro, Javier Segarra-Martí, Francesco Segatta, Luis Seijo, Saumik Sen, Dumitru-Claudiu Sergentu, Christopher J. Stein, Liviu Ungur, Morgane Vacher, Alessio Valentini, Valera Veryazov
J. Chem. Phys. 152 (2020) 214117(1–25)
pdf: JChemPhys-152-214117.pdf [3.62 MiB]

Non-radiative decay and fragmentation in water molecules after 1a₁⁻¹4a₁ excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy
Anna Sankari, Christian Stråhlman, Rami Sankari, Leena Partanen, Joakim Laksman, J. Antti Kettunen, Ignacio Fdez. Galván, Roland Lindh, Per-Åke Malmqvist, Stacey L. Sorensen
J. Chem. Phys. 152 (2020) 074302(1–7)
pdf: JChemPhys-152-074302.pdf [950 KiB]

Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives
Oliver Schalk, Joachim Galiana, Ting Geng, Tobias Larsson, Richard Thomas, Ignacio Fdez. Galván, Tony Hansson, Morgane Vacher
J. Chem. Phys. 152 (2020) 064301(1–8)
pdf: JChemPhys-152-064301.pdf [1.65 MiB]

OpenMolcas: From Source Code to Insight
Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia S. Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia González, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristin Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz A. Wesołowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J. Patrick Zobel, Roland Lindh
J. Chem. Theory Comput. 15 (2019) 5925–5964 [preprint]
pdf: JChemTheoryComput-15-5925.pdf [7.33 MiB]

Spectroscopy of linear and circular polarized light with the exact semiclassical light–matter interaction
Marjan Khamesian, Ignacio Fdez. Galván, Mickaël G. Delcey, Lasse Kragh Sørensen, Roland Lindh
Chapter 3 in Annual Reports in Computational Chemistry: Volume 15 (David A. Dixon, ed.), Annual Reports in Computational Chemistry, 15, pp. 39–76. Elsevier, 2019
ISBN: 978-0-12-817119-6
pdf: Chapter-3-2019.pdf [462 KiB]

Chemiexcitation without the Peroxide Bond? Replacing Oxygen with other Heteroatoms
Ignacio Fdez. Galván, Hannes Gustafsson, Morgane Vacher
ChemPhotoChem 3 (2019) 957–967
pdf: ChemPhotoChem-3-957.pdf [5.35 MiB]

How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry
Florian Häse, Ignacio Fdez. Galván, Alán Aspuru-Guzik, Roland Lindh, Morgane Vacher
Chem. Sci. 10 (2019) 2298–2307
pdf: ChemSci-10-2298.pdf [1.36 MiB]

Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
Mihkel Ugandi, Ignacio Fdez. Galván, Per‐Olof Widmark, Roland Lindh
Int. J. Quantum Chem. 118 (2018) e25755
pdf: IntJQuantumChem-118-e25755.pdf [976 KiB]

Chemi- and Bioluminescence of Cyclic Peroxides
Morgane Vacher, Ignacio Fdez. Galván, Bo-Wen Ding, Stefan Schramm, Romain Berraud-Pache, Panče Naumov, Nicolas Ferré, Ya-Jun Liu, Isabelle Navizet, Daniel Roca-Sanjuán, Wilhelm J. Baader, Roland Lindh
Chem. Rev. 118 (2018) 6927–6974
pdf: ChemRev-118-6927.pdf [6.16 MiB]

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry
Francesco Aquilante, Mickaël G. Delcey, Thomas Bondo Pedersen, Ignacio Fdez. Galván, Roland Lindh
Mol. Phys. 115 (2017) 2052–2064
pdf: MolPhys-115-2052.pdf [470 KiB]

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
Morgane Vacher, Pooria Farahani, Alessio Valentini, Luis Manuel Frutos, Hans O. Karlsson, Ignacio Fdez. Galván, Roland Lindh
J. Phys. Chem. Lett. 8 (2017) 3790–3794
pdf: JPhysChemLett-8-3790.pdf [1.11 MiB]

Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar–thermal energy storage systems
Kjell Jorner, Ambra Dreos, Rikard Emanuelsson, Ouissam El Bakouri, Ignacio Fdez. Galván, Karl Börjesson, Ferran Feixas, Roland Lindh, Burkhard Zietz, Kasper Moth-Poulsen, Henrik Ottosson
J. Mater. Chem. A 5 (2017) 12369–12378
pdf: JMaterChemA-5-12369.pdf [0.99 MiB]

Dynamical Insights into the Decomposition of 1,2-Dioxetane
Morgane Vacher, Anders Brakestad, Hans O. Karlsson, Ignacio Fdez. Galván, Roland Lindh
J. Chem. Theory Comput. 13 (2017) 2448–2457
pdf: JChemTheoryComput-13-2448.pdf [4.82 MiB]

Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study
Antonio Francés-Monerris, Ignacio Fdez. Galván, Roland Lindh, Daniel Roca-Sanjuán
Theor. Chem. Acc. 136 (2017) 70(1–8)
pdf: TheorChemAcc-136-70.pdf [806 KiB]

Optomechanical Control of Quantum Yield in Trans–Cis Ultrafast Photoisomerization of a Retinal Chromophore Model
Alessio Valentini, Daniel Rivero, Felipe Zapata, Cristina García-Iriepa, Marco Marazzi, Raúl Palmeiro, Ignacio Fdez. Galván, Diego Sampedro, Massimo Olivucci, Luis Manuel Frutos
Angew. Chem. 129 (2017) 3900–3904
Angew. Chem. Int. Ed. 56 (2017) 3842–3846
pdf: AngewChemIntEd-56-3842.pdf [2.64 MiB]

A combined theoretical and experimental study on the mechanism of spiro-adamantyl-1,2-dioxetanone decomposition
Pooria Farahani, Marcelo A. Oliveira, Ignacio Fdez. Galván, Wilhelm J. Baader
RSC Adv. 7 (2017) 17462–17472
pdf: RSCAdv-7-17462.pdf [772 KiB]

QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore
Francisco F. García-Prieto, Aurora Muñoz-Losa, Ignacio Fdez. Galván, M. Luz Sánchez, Manuel A. Aguilar, M. Elena Martín
J. Chem. Theory Comput. 13 (2017) 737–748
pdf: JChemTheoryComput-13-737.pdf [2.24 MiB]

Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetane and 1,2-dioxetanone
Felipe A. Augusto, Antonio Francés-Monerris, Ignacio Fdez. Galván, Daniel Roca-Sanjuán, Erick L. Bastos, Wilhelm J. Baader, Roland Lindh
Phys. Chem. Chem. Phys. 19 (2017) 3955–3962
pdf: PhysChemChemPhys-19-3955.pdf [1.96 MiB]

Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules
Daniel Roca-Sanjuán, Antonio Francés-Monerris, Ignacio Fdez. Galván, Pooria Farahani, Roland Lindh, Ya-Jun Liu
Chapter (2) in Photochemistry: Volume 44 (Angelo Albini, Elisa Fasani, eds.), pp. 16–60. Royal Society of Chemistry, 2017
ISBN: 978-1-78262-543-8
pdf: Chapter-b-2017.pdf [1.24 MiB]

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections
Ignacio Fdez. Galván, Mickaël G. Delcey, Thomas Bondo Pedersen, Francesco Aquilante, Roland Lindh
J. Chem. Theory Comput. 12 (2016) 3636–3653
pdf: JChemTheoryComput-12-3636.pdf [4.38 MiB]

Molecular and Electronic Structure of Re₂Br₄(PMe₃)₄
Erik V. Johnstone, Frederic Poineau, Tanya K. Todorova, Paul M. Forster, Lasse K. Sørensen, Ignacio Fdez. Galván, Roland Lindh, Kenneth R. Czerwinski, Alfred P. Sattelberger
Inorg. Chem. 55 (2016) 7111–7116
pdf: InorgChem-55-7111.pdf [1.45 MiB]

Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table
Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata, Roland Lindh
J. Comput. Chem. 37 (2016) 506–541
pdf: JComputChem-37-506.pdf [3.20 MiB]

Accelerating QM/MM Calculations by Using the Mean Field Approximation
M. Elena Martín, M. Luz Sánchez, Aurora Muñoz-Losa, Ignacio Fdez. Galván, Manuel A. Aguilar
Chapter 5 in Quantum Modeling of Complex Molecular Systems (Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld, eds.), Challenges and Advances in Computational Chemistry and Physics, 21, pp. 135–152. Springer, 2015
ISBN: 978-3-319-21625-6
pdf: Chapter-5-2015.pdf [298 KiB]

A New QM/MM Method Oriented to the Study of Ionic Liquids
M. Luz Sánchez, José C. Corchado, M. Elena Martín, Ignacio Fdez. Galván, Rute Barata-Morgado, Manuel A. Aguilar
J. Comput. Chem. 36 (2015) 1893–1901
pdf: JComputChem-36-1893.pdf [647 KiB]

Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation
Michael Stenrup, Roland Lindh, Ignacio Fdez. Galván
J. Comput. Chem. 36 (2015) 1698–1708
pdf: JComputChem-36-1698.pdf [649 KiB]

Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein Chromophore
F. Fernández García-Prieto, M. A. Aguilar, I. Fdez. Galván, A. Muñoz-Losa, F. J. Olivares del Valle, M. L. Sánchez, and M. E. Martín
J. Phys. Chem. A 119 (2015) 5504–5514
pdf: JPhysChemA-119-5504.pdf [0.99 MiB]

Recent method developments and applications in computational photochemistry, chemiluminescence and bioluminescence
Daniel Roca-Sanjuán, Ignacio Fdez. Galván, Roland Lindh, Ya-Jun Liu
Chapter 2 in Photochemistry: Volume 42 (Elisa Fasani, Angelo Albini, eds.), pp. 11–42. Royal Society of Chemistry, 2015
ISBN: 978-1-84973-956-6
pdf: Chapter-2-2015.pdf [875 KiB]

Theoretical Study of Solvent Effects on the Ground and Low-Lying Excited Free Energy Surfaces of a Push–Pull Substituted Azobenzene
José C. Corchado, M. Luz Sánchez, Ignacio Fdez. Galván, M. Elena Martín, Aurora Muñoz-Losa, Rute Barata-Morgado, Manuel A. Aguilar
J. Phys. Chem. B 118 (2014) 12518–12530
pdf: JPhysChemB-118-12518.pdf [4.16 MiB]

A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin
Daniel Roca-Sanjuán, Ignacio Fdez. Galván, Angelo Giussani, Roland Lindh
Comput. Theor. Chem. 1040-1041 (2014) 230–236
pdf: ComputTheorChem-1040-1041-230.pdf [0.98 MiB]

S₀→S₃ Transition in Recombination Products of Photodissociated Dihalomethanes
Ignacio Fdez. Galván, Hong-Yan Xiao, Isabelle Navizet, Ya-Jun Liu, Roland Lindh
Mol. Phys. 112 (2014) 575–582
pdf: MolPhys-112-575.pdf [243 KiB]

Solvent effects on the absorption spectra of the para-coumaric acid chromophore in its different protonation forms
Francisco F. García-Prieto, Ignacio Fdez. Galván, Aurora Muñoz-Losa, Manuel A. Aguilar, M. Elena Martín
J. Chem. Theory Comput. 9 (2013) 4481–4494
pdf: JChemTheoryComput-9-4481.pdf [2.59 MiB]

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions
Rute Barata-Morgado, M. Luz Sánchez, Ignacio Fdez. Galván, José C. Corchado, M. Elena Martín, Aurora Muñoz-Losa, Manuel A. Aguilar
Theor. Chem. Acc. 132 (2013) 1390(1–11)
pdf: TheorChemAcc-132-1390.pdf [567 KiB]

Simultaneous solvent and counterion effects on the absorption properties of a model of the rhodopsin chromophore
Aurora Muñoz-Losa, Ignacio Fdez. Galván, Manuel A. Aguilar, M. Elena Martín
J. Chem. Theory Comput. 9 (2013) 1548–1566
pdf: JChemTheoryComput-9-1548.pdf [767 KiB]

Theoretical Study of the Preferential Solvation Effect on the Solvatochromic Shifts of para-Nitroaniline
Samuel Frutos-Puerto, Manuel A. Aguilar, Ignacio Fdez. Galván
J. Phys. Chem. B 117 (2013) 2466–2474
pdf: JPhysChemB-117-2466.pdf [983 KiB]

Solvent Effects on the Radiative and Non-Radiative Decay of a Model of the Rhodopsin Chromophore
Aurora Muñoz-Losa, M. Elena Martín, Ignacio Fdez. Galván, M. Luz Sánchez, Manuel A. Aguilar
J. Chem. Theory Comput. 7 (2011) 4050–4059
pdf: JChemTheoryComput-7-4050.pdf [1.31 MiB]

Study on the Conformational Equilibrium of the Alanine Dipeptide in Water Solution by Using the Averaged Solvent Electrostatic Potential from Molecular Dynamics Methodology
Francisco F. García-Prieto, Ignacio Fdez. Galván, Manuel A. Aguilar, M. Elena Martín
J. Chem. Phys. 135 (2011) 194502(1–9)
pdf: JChemPhys-135-194502.pdf [467 KiB]

Dual Fluorescence of Fluorazene in Solution: A Computational Study
Ignacio Fdez. Galván, M. Elena Martín, Aurora Muñoz-Losa, Manuel A. Aguilar
J. Chem. Theory Comput. 7 (2011) 3694–3701
pdf: JChemTheoryComput-7-3694.pdf [1.07 MiB]

Solvent Effects on the Structure and Spectroscopy of the Emitting States of 1-Phenylpyrrole
Ignacio Fdez. Galván, M. Elena Martín, Aurora Muñoz-Losa, M. Luz Sánchez, Manuel A. Aguilar
J. Chem. Theory Comput. 7 (2011) 1850–1857
pdf: JChemTheoryComput-7-1850.pdf [898 KiB]

Theoretical study of the role of solvent Stark effect in electron transitions
M. Elena Martín, M. Luz Sánchez, José C. Corchado, Aurora Muñoz-Losa, Ignacio Fdez. Galván, Francisco J. Olivares del Valle, Manuel A. Aguilar
Theor. Chem. Acc. 128 (2011) 783–793
pdf: TheorChemAcc-128-783.pdf [427 KiB]

On the absorption properties of the excited states of DMABN
Ignacio Fdez. Galván, M. Elena Martín, Manuel A. Aguilar
Chem. Phys. Lett. 499 (2010) 100–102
pdf: ChemPhysLett-499-100.pdf [184 KiB]

Theoretical Study of the Dual Fluorescence of 4-(N,N-dimethylamino)benzonitrile in Solution
Ignacio Fdez. Galván, M. Elena Martín, Manuel A. Aguilar
J. Chem. Theory Comput. 6 (2010) 2445–2454
pdf: JChemTheoryComput-6-2445.pdf [1.16 MiB]

Theoretical Study of the Competition between Intramolecular Hydrogen Bonds and Solvation in the Cys-Asn-Ser Tripeptide
Catalina Soriano-Correa, Francisco J. Olivares del Valle, Aurora Muñoz-Losa, Ignacio Fdez. Galván, M. Elena Martín, Manuel A. Aguilar
J. Phys. Chem. B 114 (2010) 8961–8970
pdf: JPhysChemB-114-8961.pdf [3.93 MiB]

Use of the Average Solvent Potential Approach in the Study of Solvent Effects
Ignacio Fdez. Galván, Aurora Muñoz-Losa, Catalina Soriano-Correa, M. Luz Sánchez, M. Elena Martín, Manuel A. Aguilar
Chapter 3 in Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods (John R. Sabin, Sylvio Canuto, eds.), Advances in Quantum Chemistry, 59, pp. 57–95. Elsevier, 2010
ISBN: 978-0-12-380898-1
pdf: Chapter-3-2010.pdf [1.11 MiB]

Solvatochromic shifts on absorption and fluorescence bands of N,N-dimethylaniline
Ignacio Fdez. Galván, M. Elena Martín, Aurora Muñoz-Losa, Manuel A. Aguilar
J. Chem. Theory Comput. 5 (2009) 341–349
pdf: JChemTheoryComput-5-341.pdf [572 KiB]

A QM/MM Study of Proton Transport Pathways in a [NiFe] Hydrogenase
Ignacio Fdez. Galván, Anne Volbeda, Juan C. Fontecilla-Camps, Martin J. Field
Proteins: Struct. Funct. Bioinf. 73 (2008) 195–203
pdf: ProteinsStructFunctBioinf-73-195.pdf [381 KiB]

Solvent effects on radiative and non-radiative excited state decays
Aurora Muñoz Losa, Ignacio Fdez. Galván, M. Elena Martín, Manuel A. Aguilar
Chapter 6 in Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications (Sylvio Canuto, ed.), Challenges and Advances in Computational Chemistry and Physics, 6, pp. 135–157. Springer, 2008
ISBN: 978-1-4020-8269-6
pdf: Chapter-6-2008.pdf [1.01 MiB]

Retinal Models: Comparison of Electronic Absorption Spectra in Gas Phase and in Methanol Solution
Aurora Muñoz-Losa, Ignacio Fdez. Galván, Manuel A. Aguilar, M. Elena Martín
J. Phys. Chem. B 112 (2008) 8815–8823
pdf: JPhysChemB-112-8815.pdf [180 KiB]

Quantum Mechanical Methods Applied to Excitation Energy Transfer: A Comparative Analysis on Excitation Energies and Electronic Couplings
A. Muñoz-Losa, C. Curutchet, I. Fdez. Galván, B. Mennucci
J. Chem. Phys. 129 (2008) 034104(1–16)
pdf: JChemPhys-129-034104.pdf [438 KiB]

Solvent Effects on Internal Conversions and Intersystem Crossings: The Radiationless De-Excitation of Acrolein in Water
Aurora Muñoz Losa, Ignacio Fdez. Galván, M. Luz Sánchez, M. Elena Martín, Manuel A. Aguilar
J. Phys. Chem. B 112 (2008) 877–884
pdf: JPhysChemB-112-877.pdf [130 KiB]

Improving the Efficiency of the NEB Reaction Path Finding Algorithm
Ignacio Fdez. Galván, Martin J. Field
J. Comput. Chem. 29 (2008) 139–143
pdf: JComputChem-29-139.pdf [123 KiB]

An Effective Hamiltonian Method from Simulations: ASEP/MD
Manuel A. Aguilar, María L. Sánchez, M. Elena Martín, Ignacio Fdez. Galván
Chapter 4.5 in Continuum Solvation Models in Chemical Physics: From Theory to Applications (Benedetta Mennucci, Roberto Cammi, eds.), pp. 580–592. Wiley, 2007
ISBN: 978-0-470-02938-1
pdf: Chapter-4.5-2007.pdf [1.93 MiB]

The Enamine Intermediate May Not Be Universal to Thiamine Catalysis
Patricia Amara, Ignacio Fdez. Galván, Juan C. Fontecilla-Camps, Martin J. Field
Angew. Chem. 119 (2007) 9177–9180
Angew. Chem. Int. Ed. 46 (2007) 9019–9022
pdf: AngewChemIntEd-46-9019.pdf [483 KiB]

A CASPT2//CASSCF Study of Vertical and Adiabatic Electron Transitions of Acrolein in Water Solution
Aurora Muñoz Losa, Ignacio Fdez. Galván, Manuel A. Aguilar, M. Elena Martín
J. Phys. Chem. B 111 (2007) 9864–9870
pdf: JPhysChemB-111-9864.pdf [73.0 KiB]

Location of Conical Intersections in Solution Using a Sequential Quantum Mechanics/Molecular Dynamics Method
Aurora Muñoz Losa, M. Elena Martín, Ignacio Fdez. Galván, Manuel A. Aguilar
Chem. Phys. Lett. 443 (2007) 76–81
pdf: ChemPhysLett-443-76.pdf [193 KiB]

An ASEP/MD Study of Liquid Chloroform
M. Elena Martín, Aurora Muñoz Losa, Ignacio Fdez. Galván, Manuel A. Aguilar
J. Mol. Struct. (THEOCHEM) 775 (2006) 81–86
pdf: JMolStructTHEOCHEM-775-81.pdf [152 KiB]

Solvent Effects on the Low-Lying Excited States of a Model of Retinal
Aurora Muñoz Losa, Ignacio Fdez. Galván, M. Elena Martín, Manuel A. Aguilar
J. Phys. Chem. B 110 (2006) 18064–18071
pdf: JPhysChemB-110-18064.pdf [146 KiB]

Comparison of Three Effective Hamiltonian Models of Increasing Complexity: Triazene in Water as a Test Case
I. Fdez. Galván, M. E. Martín, M. A. Aguilar, M. F. Ruiz-López
J. Chem. Phys. 124 (2006) 214504(1–8)
pdf: JChemPhys-124-214504.pdf [133 KiB]

Theoretical Study of the 1,3-Hydrogen Shift of Triazene in Water
I. Fdez. Galván, M. A. Aguilar, M. F. Ruiz-López
J. Phys. Chem. B 109 (2005) 23024–23030
pdf: JPhysChemB-109-23024.pdf [94.8 KiB]

Framework-Based Design of a New All-Purpose Molecular Simulation Application: The Adun Simulator
Michael A. Johnston, Ignacio Fdez. Galván, Jordi Villà-Freixa
J. Comput. Chem. 26 (2005) 1647–1659
pdf: JComputChem-26-1647.pdf [201 KiB]

A Theoretical Study of Solvent Effects on the ¹(n → π*) Electron Transition in Acrolein
M. E. Martín, Aurora Muñoz Losa, I. Fdez. Galván, M. A. Aguilar
J. Chem. Phys. 121 (2004) 3710–3716
pdf: JChemPhys-121-3710.pdf [210 KiB]

A New Method to Locate Saddle Points for Reactions in Solution by Using the Free-Energy Gradient Method and the Mean Field Approximation
I. Fdez. Galván, M. E. Martín, M. A. Aguilar
J. Comput. Chem. 25 (2004) 1227–1233
pdf: JComputChem-25-1227.pdf [105 KiB]

An Averaged Solvent Electrostatic Potential from Molecular Dynamics Study of the Anomeric Equilibrium of D-Xylose in Aqueous Solution
I. Fdez. Galván, F. J. Olivares del Valle, M. E. Martín, M. A. Aguilar
Theor. Chem. Acc. 111 (2004) 196–203
pdf: TheorChemAcc-111-196.pdf [304 KiB]

ASEP/MD: A Program for the Calculation of Solvent Effects Combining QM/MM Methods and the Mean Field Approximation
I. Fdez. Galván, M. L. Sánchez, M. E. Martín, F. J. Olivares del Valle, M. A. Aguilar
Comput. Phys. Commun. 155 (2003) 244–259
pdf: ComputPhysCommun-155-244.pdf [245 KiB]

An Averaged Solvent Electrostatic Potential / Molecular Dynamics Study of the influence of the Electron Correlation on the Properties of Liquid Hydrogen Fluoride
A. Muñoz Losa, I. Fdez. Galván, M. E. Martín, M. A. Aguilar
J. Mol. Struct. (THEOCHEM) 632 (2003) 227–234
pdf: JMolStructTHEOCHEM-632-227.pdf [130 KiB]

Theoretical Study of Liquid Hydrogen Fluoride. Application of the Averaged Solvent Electrostatic Potential / Molecular Dynamics Method
A. Muñoz Losa, I. Fdez. Galván, M. E. Martín, M. A. Aguilar
J. Phys. Chem. B 107 (2003) 5043–5047
pdf: JPhysChemB-107-5043.pdf [61.8 KiB]

Geometry Optimization of Molecules in Solution: Joint Use of the Mean Field Approximation and the Free Energy Gradient Method
I. Fdez. Galván, M. L. Sánchez, M. E. Martín, F. J. Olivares del Valle, M. A. Aguilar
J. Chem. Phys. 118 (2003) 255–263
pdf: JChemPhys-118-255.pdf [106 KiB]

Theoretical Calculation of the Stark Component of the Solute–Solvent Interaction Energy. Validity of the Mean Field Approximation in the Study of Liquids and Solutions
M. L. Sánchez, M. E. Martín, I. Fdez. Galván, F. J. Olivares del Valle, M. A. Aguilar
J. Phys. Chem. B 106 (2002) 4813–4817
pdf: JPhysChemB-106-4813.pdf [49.8 KiB]