Lindhs grupp

Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions

Aurbakken, Einar; Sverdrup Ofstad, Benedicte; Kristiansen, Håkon Emil; Sigmundson Schøyen, Øyvind et al.

Ingår i Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2024

• DOI för Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions

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.

Ingår i Journal of Physical Chemistry A, s. 1698-1706, 2024

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

The versatility of the Cholesky decomposition in electronic structure theory

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

Ingår i Wiley Interdisciplinary Reviews. Computational Molecular Science, 2024

• DOI för The versatility of the Cholesky decomposition in electronic structure theory
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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

Ingår i Journal of Physical Chemistry A, s. 2472-2486, 2024

• DOI för A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
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Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane

Borne, Kurtis D.; Cooper, Joseph C.; Ashfold, Michael N. R.; Bachmann, Julien et al.

Ingår i Nature Chemistry, s. 499-505, 2024

• DOI för Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane
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Simulation Reveals the Chameleonic Behavior of Macrocycles

Sethio, Daniel; Poongavanam, Vasanthanathan; Xiong, Ruisheng; Tyagi, Mohit et al.

Ingår i Journal of Chemical Information and Modeling, s. 138-146, 2023

• DOI för Simulation Reveals the Chameleonic Behavior of Macrocycles
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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

Ingår i Journal of Chemical Theory and Computation, s. 6933-6991, 2023

• DOI för The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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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.

Ingår i Journal of Chemical Theory and Computation, s. 8258-8272, 2023

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

Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization

Fernández Galván, Ignacio; Lindh, Roland

Ingår i Journal of Chemical Theory and Computation, s. 3418-3427, 2023

• DOI för Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
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Do 2-coordinate iodine(i) and silver(i) complexes form nucleophilic iodonium interactions (NIIs) in solution?

Wilcox, Scott; Sethio, Daniel; Ward, Jas S.; Frontera, Antonio et al.

Ingår i Chemical Communications, s. 4977-4980, 2022

• DOI för Do 2-coordinate iodine(i) and silver(i) complexes form nucleophilic iodonium interactions (NIIs) in solution?

Analytic gradients for compressed multistate pair-density functional theory

Bao, Jie J.; Hermes, Matthew R.; Scott, Thais R.; Sand, Andrew M. et al.

Ingår i Molecular Physics, 2022

• DOI för Analytic gradients for compressed multistate pair-density functional theory

Regularized CASPT2: an Intruder-State-Free Approach

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

Ingår i Journal of Chemical Theory and Computation, s. 4814-4825, 2022

• DOI för Regularized CASPT2: an Intruder-State-Free Approach
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On the role of symmetry in XDW-CASPT2

Battaglia, Stefano; Lindh, Roland

Ingår i Journal of Chemical Physics, 2021

• DOI för On the role of symmetry in XDW-CASPT2
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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Scott, Thais R.; Oakley, Meagan S.; Hermes, Matthew R.; Sand, Andrew M. et al.

Ingår i Journal of Chemical Physics, 2021

• DOI för Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

P,N-Chelated Gold(III) Complexes: Structure and Reactivity

Reiersolmoen, Ann Christin; Battaglia, Stefano; Orthaber, Andreas; Lindh, Roland et al.

Ingår i Inorganic Chemistry, s. 2847-2855, 2021

• DOI för P,N-Chelated Gold(III) Complexes: Structure and Reactivity
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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

Ingår i Journal of Chemical Theory and Computation, s. 571-582, 2021

• DOI för Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
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Extended Dynamically Weighted CASPT2: The Best of Two Worlds

Battaglia, Stefano; Lindh, Roland

Ingår i Journal of Chemical Theory and Computation, s. 1555-1567, 2020

• DOI för Extended Dynamically Weighted CASPT2: The Best of Two Worlds

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.

Ingår i Journal of Chemical Physics, 2020

• DOI för 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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Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Jeong, WooSeok; Stoneburner, Samuel J.; King, Daniel; Li, Ruye et al.

Ingår i Journal of Chemical Theory and Computation, s. 2389-2399, 2020

• DOI för Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Simulations of valence excited states in coordination complexes reached through hard X-ray scattering

Källman, Erik; Guo, Meiyuan; Delcey, Mickael G; Meyer, Drew A. et al.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 8325-8335, 2020

• DOI för Simulations of valence excited states in coordination complexes reached through hard X-ray scattering
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Modern quantum chemistry with [Open]Molcas

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

Ingår i Journal of Chemical Physics, 2020

• DOI för Modern quantum chemistry with [Open]Molcas
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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.

Ingår i Journal of Chemical Theory and Computation, s. 3989-4001, 2020

• DOI för Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
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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.

Ingår i Journal of Chemical Physics, 2020

• DOI för Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects
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Symmetry of three-center, four-electron bonds

Reiersolmoen, Ann Christin; Battaglia, Stefano; Oien-Odegaard, Sigurd; Kumar Gupta, Arvind et al.

Ingår i Chemical Science, s. 7979-7990, 2020

• DOI för Symmetry of three-center, four-electron bonds
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Machine learning for analysing ab initio molecular dynamics simulations

Hase, Florian; Galvan, Ignacio Fdez; Aspuru-Guzik, Alan; Lindh, Roland et al.

Ingår i 31St International Conference On Photonic, Electronic And Atomic Collisions (Icpeac Xxxi), 2020

• DOI för Machine learning for analysing ab initio molecular dynamics simulations
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Unravelling the mechanism of pH-regulation in dinoflagellate luciferase

Kamerlin, Natasha; Delcey, Mickael G; Lindh, Roland

Ingår i International Journal of Biological Macromolecules, s. 2671-2680, 2020

• DOI för Unravelling the mechanism of pH-regulation in dinoflagellate luciferase
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Halogen bond of halonium ions: Benchmarking DFT methods for the description of NMR chemical shifts

Sethio, Daniel; Raggi, Gerardo; Lindh, Roland; Erdélyi, Máté

Ingår i Journal of Chemical Theory and Computation, s. 7690-7701, 2020

• DOI för Halogen bond of halonium ions: Benchmarking DFT methods for the description of NMR chemical shifts
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Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy

Källman, Erik; Delcey, Mickael G; Guo, Meiyuan; Lindh, Roland et al.

Ingår i Chemical Physics, 2020

• DOI för Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy
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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.

Ingår i Journal of the American Chemical Society, s. 10942-10954, 2020

• DOI för Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes
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Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

Li, Chenyang; Lindh, Roland; Evangelista, Francesco A.

Ingår i Journal of Chemical Physics, 2019

• DOI för Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

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.

Ingår i Chemical Science, s. 2298-2307, 2019

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

Ingår i Annual Reports in Computational Chemistry: Volume 15, s. 39-76, Elsevier, 2019

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

Implementation of a semiclassical light-matter interaction using the Gauss–Hermite quadrature: A simple alternative to the multipole expansion

Sørensen, Lasse Kragh; Kieri, Emil; Srivastav, Shruti; Lundberg, Marcus et al.

Ingår i Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2019

• DOI för Implementation of a semiclassical light-matter interaction using the Gauss–Hermite quadrature: A simple alternative to the multipole expansion

Molecular Basis of the Chemiluminescence Mechanism of Luminol

Giussani, Angelo; Farahani, Pooria; Martinez-Muñoz, Daniel; Lundberg, Marcus et al.

Ingår i Chemistry - A European Journal, s. 5202-5213, 2019

• DOI för Molecular Basis of the Chemiluminescence Mechanism of Luminol
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Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

Guo, Meiyuan; Källman, Erik; Pinjari, Rahul V.; Couto, Rafael Carvalho et al.

Ingår i Journal of Chemical Theory and Computation, s. 477-489, 2019

• DOI för Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra
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OpenMolcas: From Source Code to Insight

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

Ingår i Journal of Chemical Theory and Computation, s. 5925-5964, 2019

• DOI för OpenMolcas: From Source Code to Insight

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, Andrew M.; Hoyer, Chad E.; Sharkas, Kamal; Kidder, Katherine M. et al.

Ingår i Journal of Chemical Theory and Computation, s. 126-138, 2018

• DOI för Analytic Gradients for Complete Active Space Pair-Density Functional Theory

The Matter Simulation (R)evolution

Aspuru-Guzik, Alan; Lindh, Roland; Reiher, Markus

Ingår i ACS CENTRAL SCIENCE, s. 144-152, 2018

• DOI för The Matter Simulation (R)evolution

QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies through a Superoxide Ion

Berraud-Pache, Romain; Lindh, Roland; Navizet, Isabelle

Ingår i Journal of Physical Chemistry B, s. 5173-5182, 2018

• DOI för QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies through a Superoxide Ion

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock

Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alaprimen

Ingår i ACS CENTRAL SCIENCE, s. 559-566, 2018

• DOI för Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock

Chemi- and Bioluminescence of Cyclic Peroxides

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

Ingår i Chemical Reviews, s. 6927-6974, 2018

• DOI för Chemi- and Bioluminescence of Cyclic Peroxides

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

Ugandi, Mihkel; Galvan, Ignacio Fdez; Widmark, Per-Olof; Lindh, Roland

Ingår i International Journal of Quantum Chemistry, 2018

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

Dynamical Insights into the Decomposition of 1,2-Dioxetane

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

Ingår i Journal of Chemical Theory and Computation, s. 2448-2457, 2017

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

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

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

Ingår i Journal of Materials Chemistry A, s. 12369-12378, 2017

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

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.

Ingår i Molecular Physics, s. 2052-2064, 2017

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

Influence of the choice of projection manifolds in the CASPT2 implementation

Yanai, Takeshi; Kurashige, Yuki; Saitow, Masaaki; Chalupsky, Jakub et al.

Ingår i Molecular Physics, s. 2077-2085, 2017

• DOI för Influence of the choice of projection manifolds in the CASPT2 implementation

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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 3955-3962, 2017

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

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

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

Ingår i Theoretical Chemistry accounts, 2017

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

A celebration of the Swedish school

Head-Gordon, Martin; Lindh, Roland

Ingår i Molecular Physics, s. 1993-1994, 2017

• DOI för A celebration of the Swedish school

Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation

Sørensen, Lasse Kragh; Guo, Meiyuan; Lindh, Roland; Lundberg, Marcus

Ingår i Molecular Physics, s. 174-189, 2017

• DOI för Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation
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