Publications in Roland Lindh Group

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.

Part of Chemical Communications, p. 4977-4980, 2022.

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

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 Download full text (pdf) of Regularized CASPT2: an Intruder-State-Free Approach

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.

Part of Journal of Chemical Physics, 2021.

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

On the role of symmetry in XDW-CASPT2

Battaglia, Stefano; Lindh, Roland

Part of Journal of Chemical Physics, 2021.

DOI for On the role of symmetry in XDW-CASPT2 Download full text (pdf) of On the role of symmetry in XDW-CASPT2

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

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

Part of Inorganic Chemistry, p. 2847-2855, 2021.

DOI for P,N-Chelated Gold(III) Complexes: Structure and Reactivity Download full text (pdf) of P,N-Chelated Gold(III) Complexes: Structure and Reactivity

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

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

Part of Journal of the American Chemical Society, 2021.

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 Download full text (pdf) of Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

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.

Part of Journal of Chemical Theory and Computation, p. 2389-2399, 2020.

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

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 Download full text (pdf) of Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

Extended Dynamically Weighted CASPT2: The Best of Two Worlds

Battaglia, Stefano; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 1555-1567, 2020.

DOI for Extended Dynamically Weighted CASPT2: The Best of Two Worlds

Halogen bond of halonium ions: Benchmarking DFT methods for the description of NMR chemical shifts

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

Part of Journal of Chemical Theory and Computation, p. 7690-7701, 2020.

DOI for Halogen bond of halonium ions: Benchmarking DFT methods for the description of NMR chemical shifts Download full text (pdf) of Halogen bond of halonium ions: Benchmarking DFT methods for the description of NMR chemical shifts

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 Download full text (pdf) of Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes

Machine learning for analysing ab initio molecular dynamics simulations

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

Part of 31St International Conference On Photonic, Electronic And Atomic Collisions (Icpeac Xxxi), 2020.

DOI for Machine learning for analysing ab initio molecular dynamics simulations Download full text (pdf) of Machine learning for analysing ab initio molecular dynamics simulations

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 Download full text (pdf) of Modern quantum chemistry with [Open]Molcas

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 Download full text (pdf) of Non-radiative decay and fragmentation in water molecules after 1a₁^-14a₁ excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy

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.

Part of Chemical Physics, 2020.

DOI for Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy Download full text (pdf) of Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy

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 Download full text (pdf) of Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging

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.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 8325-8335, 2020.

DOI for Simulations of valence excited states in coordination complexes reached through hard X-ray scattering Download full text (pdf) of Simulations of valence excited states in coordination complexes reached through hard X-ray scattering

Symmetry of three-center, four-electron bonds

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

Part of Chemical Science, p. 7979-7990, 2020.

DOI for Symmetry of three-center, four-electron bonds Download full text (pdf) of Symmetry of three-center, four-electron bonds

Unravelling the mechanism of pH-regulation in dinoflagellate luciferase

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

Part of International Journal of Biological Macromolecules, p. 2671-2680, 2020.

DOI for Unravelling the mechanism of pH-regulation in dinoflagellate luciferase Download full text (pdf) of Unravelling the mechanism of pH-regulation in dinoflagellate luciferase

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

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

Part of Journal of Chemical Physics, 2019.

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

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.

Part of Journal of Chemical Theory and Computation, p. 477-489, 2019.

DOI for Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra Download full text (pdf) of Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

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 Download full text (pdf) of How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry

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.

Part of Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2019.

DOI for 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.

Part of Chemistry - A European Journal, p. 5202-5213, 2019.

DOI for Molecular Basis of the Chemiluminescence Mechanism of Luminol Download full text (pdf) of Molecular Basis of the Chemiluminescence Mechanism of Luminol

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

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, 2019.

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

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

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

Part of Journal of Chemical Theory and Computation, p. 126-138, 2018.

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

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

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

Part of ACS CENTRAL SCIENCE, p. 559-566, 2018.

DOI for 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.

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

DOI for Chemi- and Bioluminescence of Cyclic Peroxides

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

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

Part of Journal of Physical Chemistry B, p. 5173-5182, 2018.

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

The Matter Simulation (R)evolution

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

Part of ACS CENTRAL SCIENCE, p. 144-152, 2018.

DOI for The Matter Simulation (R)evolution

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

Ugandi, Mihkel; Galvan, Ignacio Fdez; 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

A celebration of the Swedish school

Head-Gordon, Martin; Lindh, Roland

Part of Molecular Physics, p. 1993-1994, 2017.

DOI for A celebration of the Swedish school

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, 2017.

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

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

Part of Molecular Physics, p. 174-189, 2017.

DOI for Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation Download full text (pdf) of Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation

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

Gauge origin independence in finite basis sets and perturbation theory

Sörensen, Lasse Kragh; Lindh, Roland; Lundberg, Marcus

Part of Chemical Physics Letters, p. 536-542, 2017.

DOI for Gauge origin independence in finite basis sets and perturbation theory Download full text (pdf) of Gauge origin independence in finite basis sets and perturbation theory

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

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

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

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

Influence of the choice of projection manifolds in the CASPT2 implementation

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

Part of Molecular Physics, p. 2077-2085, 2017.

DOI for Influence of the choice of projection manifolds in the CASPT2 implementation

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

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

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

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

Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings

Jorner, Kjell; Feixas, Ferran; Ayub, Rabia; Lindh, Roland et al.

Part of Chemistry - A European Journal, p. 2793-2800, 2016.

DOI for Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings

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 Download full text (pdf) of Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

Marazzi, Marco; Mai, Sebastian; Roca-Sanjuan, Daniel; Delcey, Mickael G. et al.

Part of Journal of Physical Chemistry Letters, p. 622-626, 2016.

DOI for Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics Download full text (pdf) of Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

Ghahremanpour, Mohammad M.; van Maaren, Paul J.; Ditz, Jonas C.; Lindh, Roland et al.

Part of Journal of Chemical Physics, 2016.

DOI for Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity Download full text (pdf) of Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

Ghahremanpour, Mohammad Mehdi; van Maaren, Paul J.; Ditz, Jonas C.; Lindh, Roland et al.

Part of Journal of Chemical Physics, 2016.

DOI for Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene

Papadakis, Raffaello; Li, Hu; Bergman, Joakim; Lundstedt, Anna et al.

Part of Nature Communications, 2016.

DOI for Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene Download full text (pdf) of Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene

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 Download full text (pdf) of Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

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)

Multiconfigurational Quantum Chemistry

Lindh, Roland; Roos, Björn O.; Malmqvist, Per Åke; Verazov, Valera et al.

Wiley-VCH Verlagsgesellschaft, 2016.

A surface hopping algorithm for nonadiabatic minimum energy path calculations

Schapiro, Igor; Roca-Sanjuán, Daniel; Lindh, Roland; Olivucci, Massimo

Part of Journal of Computational Chemistry, p. 312-20, 2015.

DOI for A surface hopping algorithm for nonadiabatic minimum energy path calculations

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland

Part of Journal of Chemical Physics, 2015.

DOI for Analytical gradients of the state-average complete active space self-consistent field method with density fitting

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

Influence of Alkoxy Groups on the Photoinduced Dynamics of Organic Molecules Exemplified on Alkyl Vinyl Ethers

Schalk, O.; Stenrup, Michael; Geng, T.; Lindh, Roland et al.

Part of Journal of Physical Chemistry A, p. 11105-11112, 2015.

DOI for Influence of Alkoxy Groups on the Photoinduced Dynamics of Organic Molecules Exemplified on Alkyl Vinyl Ethers

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G. et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 14383-14392, 2015.

DOI for Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

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, 2015.

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

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, 2015.

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

Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

Farahani, Pooria; Lundberg, Marcus; Lindh, Roland; Roca-Sanjuan, Daniel

Part of Physical Chemistry, Chemical Physics - PCCP, p. 18653-18664, 2015.

DOI for Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane Download full text (pdf) of Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

What Is the Price of Open-Source Software?

Krylov, Anna I.; Herbert, John M.; Furche, Filipp; Head-Gordon, Martin et al.

Part of Journal of Physical Chemistry Letters, p. 2751-2754, 2015.

DOI for What Is the Price of Open-Source Software?

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

Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase

Delcey, Mickaël G.; Pierloot, Kristine; Phung, Quan M.; Vancoillie, Steven et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 7927-7938, 2014.

DOI for Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase Download full text (pdf) of Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase

Analytical CD/RI-SA-CASSCF gradients: Implementation and performance

Delcey, Mickael; Aquilante, Francesco; Pedersen, Thomas B.; Lindh, Roland

Part of Abstracts of Papers of the American Chemical Society, 2014.

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

Delcey, Mickaël G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco et al.

Part of Journal of Chemical Physics, p. 174103-, 2014.

DOI for Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

Analytical gradients of the second-order Møller–Plesset energy using Cholesky decompositions

Boström, Jonas; Veryazov, Valera; Aquilante, Francesco; Bondo Pedersen, Thomas et al.

Part of International Journal of Quantum Chemistry, p. 321-327, 2014.

DOI for Analytical gradients of the second-order Møller–Plesset energy using Cholesky decompositions

Approximate density functional theory for complex photoreactions in biological systems

Ferre, Nicolas; Huix-Rotllant, Miquel; Filatov, Michael; Gozem, Samer et al.

Part of Abstracts of Papers of the American Chemical Society, 2014.

Bioluminescence of Obelin: identification of the light emitters using QM/MM models

Chen, Shufeng; Navizet, Isabelle; Lindh, Roland; Liu, Yajun et al.

Part of Luminescence (Chichester, England Print), p. 19-19, 2014.

Engineering Chemiluminescent Properties by Means of Non-Adiabatic Computational Chemistry

Roca-Sanjuan, Daniel; Farahani, Pooria; Frances-Monerris, Antonio; Lindh, Roland

Part of Luminescence (Chichester, England Print), p. 43-43, 2014.

Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter

Chen, Shufeng; Navizet, Isabelle; Lindh, Roland; Liu, Yajun et al.

Part of Journal of Physical Chemistry B, p. 2896-2903, 2014.

DOI for Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter

Non-adiabatic process in 1,2-dioxetane

Lindh, Roland; Farahani, Pooria; Roca-Sanjuan, Daniel; Zapata, Felipe

Part of Abstracts of Papers of the American Chemical Society, 2014.

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

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

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Gozem, Samer; Melaccio, Federico; Valentini, Alessio; Filatov, Michael et al.

Part of Journal of Chemical Theory and Computation, p. 3074-3084, 2014.

DOI for Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

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.

Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)

Atsumi, Michiko; Lindh, Roland; Gonzalez, Leticia; Gourlaouen, Christophe et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 10151-10157, 2013.

DOI for Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)

Analytical gradients of Hartree-Fock exchange with density fitting approximations

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 204-212, 2013.

DOI for Analytical gradients of Hartree-Fock exchange with density fitting approximations

Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?

Navizet, Isabelle; Roca-Sanjuán, Daniel; Yue, Ling; Liu, Ya-Jun et al.

Part of Photochemistry and Photobiology, p. 319-325, 2013.

DOI for Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?

Attractive electron-electron interactions within robust local fitting approximations

Merlot, Patrick; Kjaergaard, Thomas; Helgaker, Trygve; Lindh, Roland et al.

Part of Journal of Computational Chemistry, p. 1486-1496, 2013.

DOI for Attractive electron-electron interactions within robust local fitting approximations Download full text (pdf) of Attractive electron-electron interactions within robust local fitting approximations

Communication: Theoretical prediction of the structure and spectroscopic properties of the X∼ and A∼ states of hydroxymethyl peroxy (HOCH2OO) radical

Delcey, Mickaël G.; Lindh, Roland; Linguerri, R.; Hochlaf, M. et al.

Part of Journal of Chemical Physics, p. 021105-, 2013.

DOI for Communication: Theoretical prediction of the structure and spectroscopic properties of the X∼ and A∼ states of hydroxymethyl peroxy (HOCH2OO) radical

MOLCAS—a software for multiconfigurational quantum chemistry calculations

Aquilante, Francesco; Pedersen, Thomas Bondo; Veryazov, Valera; Lindh, Roland

Part of Wiley Interdisciplinary Reviews: Computational Molecular Science, p. 143-149, 2013.

DOI for MOLCAS—a software for multiconfigurational quantum chemistry calculations

Parallelization of a multiconfigurational perturbation theory

Vancoillie, Steven; Delcey, Mickaël G.; Lindh, Roland; Vysotskiy, Victor et al.

Part of Journal of Computational Chemistry, p. 1937-1948, 2013.

DOI for Parallelization of a multiconfigurational perturbation theory

Proton/Hydrogen Transfer Mechanisms in the Guanine-€“Cytosine Base Pair: Photostability and Tautomerism

Sauri, Vicenta; Gobbo, João P.; Serrano-Pérez, Juan J.; Lundberg, Marcus et al.

Part of Journal of Chemical Theory and Computation, p. 481-496, 2013.

DOI for Proton/Hydrogen Transfer Mechanisms in the Guanine-€“Cytosine Base Pair: Photostability and Tautomerism Download full text (pdf) of Proton/Hydrogen Transfer Mechanisms in the Guanine-€“Cytosine Base Pair: Photostability and Tautomerism

Revisiting the Nonadiabatic Process in 1,2-Dioxetane

Farahani, Pooria; Roca-Sanjuan, Daniel; Zapata, Felipe; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 5404-5411, 2013.

DOI for Revisiting the Nonadiabatic Process in 1,2-Dioxetane

Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?

Yue, Ling; Roca-Sanjuán, Daniel; Lindh, Roland; Ferré, Nicolas et al.

Part of Journal of Chemical Theory and Computation, p. 4359-4363, 2012.

DOI for Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?

Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study

Chen, Shu-Feng; Navizet, Isabelle; Roca-Sanjuán, Daniel; Lindh, Roland et al.

Part of Journal of Chemical Theory and Computation, p. 2796-2807, 2012.

DOI for Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study

Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"

Roca-Sanjuan, Daniel; Lundberg, Marcus; Mazziotti, D. A.; Lindh, Roland

Part of Journal of Computational Chemistry, p. 2124-2126, 2012.

DOI for Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€" Download full text (pdf) of Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"

Computational Photochemistry and Photophysics: the state of the art

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

Part of Photochemistry: Volume 40, p. 42-72-, 2012.

DOI for Computational Photochemistry and Photophysics: the state of the art

Computational Photochemistry and Photophysics: the state of the art

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

Part of Photochemistry, p. 42-72, 2012.

DOI for Computational Photochemistry and Photophysics: the state of the art

Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

Bostrom, Jonas; Pitonak, Michal; Aquilante, Francesco; Neogrady, Pavel et al.

Part of Journal of Chemical Theory and Computation, p. 1921-1928, 2012.

DOI for Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland et al.

Part of Journal of Chemical Theory and Computation, p. 4069-4080, 2012.

DOI for Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

Introduction

Persson, Petter; Brinck, Tore; Lindh, Roland

Part of International Journal of Quantum Chemistry, p. 1759-1759, 2012.

DOI for Introduction

Light emission in firefly: a theoretical study

Navizet, Isabelle; Liu, Ya-Jun; Ferre, Nicolas; Chen, Shu-Feng et al.

Part of Luminescence (Chichester, England Print), 2012.

Light emission in firefly: a theoretical study

Navizet, Isabelle; Liu, Ya-Jun; Ferre, Nicolas; Chen, Shu-Feng et al.

Part of Luminescence (Chichester, England Print), p. 146-146, 2012.

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Roca-Sanjuan, Daniel; Aquilante, Francesco; Lindh, Roland

Part of Wiley Interdisciplinary Reviews: Computational Molecular Science, p. 585-603, 2012.

DOI for Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Multi-electron Integrals

Reine, Simen; Helgaker, Trygve; Lindh, Roland

Part of Wiley Interdisciplinary Reviews: Computational Molecular Science, p. 290-303, 2012.

DOI for Multi-electron Integrals

Novel insights into cyclooxygenases, linoleate diol synthases, and lipoxygenases from deuterium kinetic isotope effects and oxidation of substrate analogs

Hoffmann, Inga; Hamberg, Mats; Lindh, Roland; Oliw, Ernst H.

Part of Biochimica et Biophysica Acta - Molecular and Cell Biology of Lipids, p. 1508-1517, 2012.

DOI for Novel insights into cyclooxygenases, linoleate diol synthases, and lipoxygenases from deuterium kinetic isotope effects and oxidation of substrate analogs

On the photophysics and photochemistry of the water dimer

Segarra-Marti, Javier; Roca-Sanjuan, Daniel; Merchan, Manuela; Lindh, Roland

Part of Journal of Chemical Physics, p. 244309-, 2012.

DOI for On the photophysics and photochemistry of the water dimer

Photostability Mechanisms in Human gamma B-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies

Marazzi, Marco; Navizet, Isabelle; Lindh, Roland; Frutos, Luis Manuel

Part of Journal of Chemical Theory and Computation, p. 1351-1359, 2012.

DOI for Photostability Mechanisms in Human gamma B-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies

The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory

Dong, Hua; Chen, Bo-Zhen; Huang, Ming-Bao; Lindh, Roland

Part of Journal of Computational Chemistry, p. 537-549, 2012.

DOI for The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory

The chemistry of bioluminescence: an analysis of chemical functionalities

Navizet, Isabelle; Liu, Ya-Jun; Ferre, Nicolas; Roca Sanjuán, Daniel et al.

Part of Luminescence (Chichester, England Print), p. 146-146, 2012.

Variational calculations for the hydrogen-antihydrogen system with a mass-scaled Born-Oppenheimer potential

Stegeby, Henrik; Piszczatowski, Konrad; Karlsson, Hans O.; Lindh, Roland et al.

Part of CENTRAL EUROPEAN JOURNAL OF PHYSICS, p. 1038-1053, 2012.

DOI for Variational calculations for the hydrogen-antihydrogen system with a mass-scaled Born-Oppenheimer potential

WARNING: The light-emitting molecular structures responsible for the chemiluminescence and fluorescence phenomena are not necessarily the same!

Roca-Sanjuan, Daniel; Delcey, Mickael G.; Navizet, Isabelle; Ferre, Nicolas et al.

2012.

DOI for WARNING: The light-emitting molecular structures responsible for the chemiluminescence and fluorescence phenomena are not necessarily the same!

WARNING: The light-emitting molecular structures responsible for the chemiluminescence and fluorescence phenomena are not necessarily the same!

Roca Sanjuán, Daniel; Delcey, Mickaël G.; Navizet, Isabelle; Ferre, Nicolas et al.

Part of Luminescence (Chichester, England Print), p. 155-156, 2012.

Bjorn O. Roos: 1937-2010 Mentor, Colleague, Innovator

Siegbahn, Per; Lindh, Roland

Part of International Journal of Quantum Chemistry, p. 3256-3259, 2011.

DOI for Bjorn O. Roos: 1937-2010 Mentor, Colleague, Innovator

Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

Roca-Sanjuán, Daniel; Delcey, Mickaël G.; Navizet, Isabelle; Ferre, Nicolas et al.

Part of Journal of Chemical Theory and Computation, p. 4060-4069, 2011.

DOI for Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

Cholesky decomposition techniques in electronic structure theory

Aquilante, Francesco; Boman, Linus; Boström, Jonas; Koch, Henrik et al.

Part of Linear-Scaling Techniques in Computational Chemistry and Physics, p. 301-304, 2011.

DOI for Cholesky decomposition techniques in electronic structure theory Download full text (pdf) of Cholesky decomposition techniques in electronic structure theory

Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore

Zuev, Dmitry; Bravaya, Ksenia; Crawford, T. Daniel; Lindh, Roland et al.

Part of Journal of Chemical Physics, p. 034310-, 2011.

DOI for Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore

Essential on the Photophysics and Photochemistry of the lndole Chromophore by Using a Totally Unconstrained Theoretical Approach

Giussani, Angelo; Merchan, Manuela; Roca-Sanjuan, Daniel; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 4088-4096, 2011.

DOI for Essential on the Photophysics and Photochemistry of the lndole Chromophore by Using a Totally Unconstrained Theoretical Approach

Foreword: Special Issue, A Celebration of the Scientific Achievements of Bjorn O. Roos

Robb, Mike; Siegbahn, Per; Lindh, Roland

Part of International Journal of Quantum Chemistry, p. 3255-3255, 2011.

DOI for Foreword: Special Issue, A Celebration of the Scientific Achievements of Bjorn O. Roos

Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence

Chen, Shu-Feng; Yue, Ling; Liu, Ya-Jun; Lindh, Roland

Part of International Journal of Quantum Chemistry, p. 3371-3377, 2011.

DOI for Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence

Systematic theoretical investigation on the light emitter of firefly

Chen, Shu-Feng; Liu, Ya-Jun; Navizet, Isabelle; Ferré, Nicolas et al.

Part of Journal of Chemical Theory and Computation, p. 798-803, 2011.

DOI for Systematic theoretical investigation on the light emitter of firefly

The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities

Navizet, Isabelle; Liu, Ya-Jun; Ferre, Nicolas; Roca Sanjuán, Daniel et al.

Part of ChemPhysChem, p. 3064-3076, 2011.

DOI for The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities

The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects

Schapiro, Igor; Ryanzantsev, Mikhail Nikolaevich; Frutos, Luis Manuel; Ferré, Nicolas et al.

Part of Journal of the American Chemical Society, p. 3354-3364, 2011.

DOI for The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects

Unique QM/MM potential energy surface exploration using microiterations

Melaccio, Federico; Olivucci, Massimo; Lindh, Roland; Ferré, Nicolas

Part of International Journal of Quantum Chemistry, p. 3339-3346, 2011.

DOI for Unique QM/MM potential energy surface exploration using microiterations

Using trajectories to probe the molecular mechanism of ultrafast biological photoisomerization and internal conversion

Schapiro, Igor; Ryazantsev, Mikhail Nikolaevich; Manuel Frutos, Luis; Ferre, Nicolas et al.

Part of Abstracts of Papers of the American Chemical Society, 2011.

A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability

Holt, Asbjorn; Boström, Jonas; Karlström, Gunnar; Lindh, Roland

Part of Journal of Computational Chemistry, p. 1583-1591, 2010.

DOI for A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability

Basis set representation of the electron density at an atomic nucleus

Mastalerz, Remigius; Widmark, Per-Olof; Roos, Björn Olof; Lindh, Roland et al.

Part of Journal of Chemical Physics, p. 144111-, 2010.

DOI for Basis set representation of the electron density at an atomic nucleus

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

Boström, Jonas; Delcey, Mickael G; Aquilante, Francesco; Serrano-Andrés, Luis et al.

Part of Journal of Chemical Theory and Computation, p. 747-754, 2010.

DOI for Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach

Navizet, Isabelle; Liu, Ya-Jun; Ferre, Nicolas; Lindh, Roland

Part of Abstracts of the 16th International Symposium on Bioluminescence and Chemiluminescence – (ISBC 2010), p. 92-92, 2010.

DOI for Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach

Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method

Navizet, Isabelle; Liu, Ya-Jun; Ferré, Nicolas; Xiao, Hong-Yan et al.

Part of Journal of the American Chemical Society, p. 706-712, 2010.

DOI for Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method

Multireference calculations on the chemical origin and mechanism of firefly bioluminescence

Chen, Shu-Feng; Liu, Ya-Jun; Liu, Feng-Yi; De Vico, Luca et al.

Part of Abstracts of the 16th International Symposium on Bioluminescence and Chemiluminescence – (ISBC 2010), p. 89-90, 2010.

DOI for Multireference calculations on the chemical origin and mechanism of firefly bioluminescence

Software news and update MOLCAS 7: The Next Generation

Aquilante, Francesco; De Vito, Luca; Ferré, Nicolas; Chigo, Giovanni et al.

Part of Journal of Computational Chemistry, p. 224-247, 2010.

DOI for Software news and update MOLCAS 7: The Next Generation

Utilizing high performance computing for chemistry: parallel computational chemistry

de Jong, Wibe A; Bylaska, Eric; Govind, Niranjan; Janssen, Curtis L et al.

Part of Physical Chemistry, Chemical Physics - PCCP, p. 6896-6920, 2010.

DOI for Utilizing high performance computing for chemistry: parallel computational chemistry

A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation

Liu, Fengyi; Liu, Yajun; De Vico, Luca; Lindh, Roland

Part of Chemical Physics Letters, p. 69-75, 2009.

DOI for A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 1545-1553, 2009.

DOI for Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

Part of Journal of Chemical Physics, p. 154107-, 2009.

DOI for Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

Density fitting with auxiliary basis sets from Cholesky decompositions

Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland

Part of Theoretical Chemistry accounts, p. 1-10, 2009.

DOI for Density fitting with auxiliary basis sets from Cholesky decompositions

Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde

De Vico, Luca; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 186-191, 2009.

DOI for Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde

Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study

Devarajan, Ajitha; Gaenko, Alexander; Lindh, Roland; Malmqvist, Per-Åke

Part of International Journal of Quantum Chemistry, p. 1962-1974, 2009.

DOI for Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study

Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone

Liu, Fengyi; Liu, Yajun; De Vico, Luca; Lindh, Roland

Part of Journal of the American Chemical Society, p. 6181-6188, 2009.

DOI for Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone

A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules

Wang, Xuefeng; Andrews, Lester; Lindh, Roland; Veryazov, Valera et al.

Part of Journal of Physical Chemistry A, p. 8030-8037, 2008.

DOI for A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules

Ab initio investigation on the chemical origin of the firefly bioluminescence

Liu, Ya-Jun; De Vico, Luca; Lindh, Roland

Part of Journal of Photochemistry and Photobiology A, p. 261-267, 2008.

DOI for Ab initio investigation on the chemical origin of the firefly bioluminescence

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland; Roos, Björn Olof et al.

Part of Journal of Chemical Physics, p. 024113-, 2008.

DOI for Accurate ab initio density fitting for multiconfigurational self-consistent field methods

Analytic derivatives for the Cholesky representation of the two-electron integrals

Aquilante, Francesco; Lindh, Roland; Pedersen, Thomas Bondo

Part of Journal of Chemical Physics, p. 034106-, 2008.

DOI for Analytic derivatives for the Cholesky representation of the two-electron integrals

Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications

Swerts, Ben; Chibotaru, Liviu F.; Lindh, Roland; Seijo, Luis et al.

Part of Journal of Chemical Theory and Computation, p. 586-594, 2008.

DOI for Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications

Linear scaling multireference singles and doubles configuration interaction

Chwee, Tsz S; Szilva, Andrew B; Lindh, Roland; Carter, Emily A

Part of Journal of Chemical Physics, p. 224106-, 2008.

DOI for Linear scaling multireference singles and doubles configuration interaction

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF₃

Roos, Björn O; Lindh, Roland; Malmqvist, Per-Åke; Veryazov, Valera et al.

Part of Journal of Physical Chemistry A, p. 11431-11435, 2008.

DOI for New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF₃

Nuclear quadrupole moment of Sn-119

Barone, Giampaolo; Mastalerz, Remigius; Reiher, Markus; Lindh, Roland

Part of Journal of Physical Chemistry A, p. 1666-1672, 2008.

DOI for Nuclear quadrupole moment of Sn-119

PHYS 142-Cholesky decomposition in computational chemistry

Lindh, Roland; Pedersen, Thomas B.; Aquilante, Francesco

2008.

PHYS 142-Cholesky decomposition in computational chemistry

Lindh, Roland; Pedersen, Thomas B; Aquilante, Francesco

2008.

PHYS 611-Macroconfiguration based approach for heavy element compounds: Implementation of relativistic generalized van Vleck perturbation theory (GVVPT3)

Gaenko, Alexander; Devarajan, Ajitha; Lindh, Roland; Hoffmann, Mark R.

2008.

Simple N UF3 and P UF3 molecules with triple bonds to uranium

Andrews, Lester; Wang, Xuefeng; Lindh, Roland; Roos, Bjoern O et al.

Part of Angewandte Chemie International Edition, p. 5366-5370, 2008.

DOI for Simple N UF3 and P UF3 molecules with triple bonds to uranium

The Douglas-Kroll-Hess electron density at an atomic nucleus

Mastalerz, Remigius; Lindh, Roland; Reiher, Markus

Part of Chemical Physics Letters, p. 157-164, 2008.

DOI for The Douglas-Kroll-Hess electron density at an atomic nucleus

A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)

Raab, Juraj; Lindh, Roland; Wang, Xuefeng; Andrews, Lester et al.

Part of Journal of Physical Chemistry A, p. 6383-6387, 2007.

DOI for A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)

Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline

Gaenko, Alexander V; Devarajan, Ajitha; Gagliardi, Laura; Lindh, Roland et al.

Part of Theoretical Chemistry accounts, p. 271-279, 2007.

DOI for Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline

Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models

Söderhjelm, P.; Krogh, J W; Karlström, G; Ryde, U et al.

Part of Journal of Computational Chemistry, p. 1083-1090, 2007.

DOI for Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models

Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)

Roos, Björn O; Lindh, Roland; Cho, Han-Gook; Andrews, Lester

Part of Journal of Physical Chemistry A, p. 6420-6424, 2007.

DOI for Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)

Analytic high-order Douglas-Kroll-Hess electric field gradients

Mastalerz, Remigius; Barone, Giampaolo; Lindh, Roland; Reiher, Markus

Part of Journal of Chemical Physics, p. 074105-, 2007.

DOI for Analytic high-order Douglas-Kroll-Hess electric field gradients

Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered

De Vico, Luca; Liu, Ya-Jun; Krogh, Jesper Wisborg; Lindh, Roland

Part of Journal of Physical Chemistry A, p. 8013-8019, 2007.

DOI for Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

Part of Journal of Chemical Physics, p. 194106-, 2007.

DOI for Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane

Liu, Ya-Jun; De Vico, Luca; Lindh, Roland; Fang, Wei-Hai

Part of ChemPhysChem, p. 890-898, 2007.

DOI for Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane

The charge capacity of the chemical bond

Holt, Asbjorn; Karlström, Gunnar; Lindh, Roland

Part of Chemical Physics Letters, p. 297-301, 2007.

DOI for The charge capacity of the chemical bond

Unbiased auxiliary basis sets for accurate two-electron integral approximations

Aquilante, Francesco; Lindh, Roland; Pedersen, Thomas Bondo

Part of Journal of Chemical Physics, p. 114107-, 2007.

DOI for Unbiased auxiliary basis sets for accurate two-electron integral approximations

Cholesky Decomposition of the two-electron integrals: A reliable tool for linear scaling methods?

Lindh, Roland

Part of RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B, 2006.

Spin-orbit ab initio investigation of the photolysis of bromoiodomethane

Liu, Y J; Ajitha, D; Krogh, J W; Tarnovsky, A N et al.

Part of ChemPhysChem, p. 955-963, 2006.

DOI for Spin-orbit ab initio investigation of the photolysis of bromoiodomethane

The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations

Krogh, J W; Barone, G; Lindh, Roland

Part of Chemistry - A European Journal, p. 5116-5121, 2006.

DOI for The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations

Computation of conical intersections by using perturbation techniques

Serrano-Andres, Luis; Merchán, Manuela; Lindh, Roland

Part of Journal of Chemical Physics, p. 104107-, 2005.

DOI for Computation of conical intersections by using perturbation techniques

New general tools for constrained geometry optimizations

De Vico, Luca; Olivucci, Massimo; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 1029-1037, 2005.

DOI for New general tools for constrained geometry optimizations

New relativistic ANO basis sets for actinide atoms

Roos, Björn O; Lindh, Roland; Malmqvist, Per-Åke; Veryazov, Valera et al.

Part of Chemical Physics Letters, p. 295-299, 2005.

DOI for New relativistic ANO basis sets for actinide atoms

New relativistic ANO basis sets for transition metal atoms

Roos, Björn O; Lindh, Roland; Malmqvist, Per-Åke; Veryazov, Valera et al.

Part of Journal of Physical Chemistry A, p. 6575-6579, 2005.

DOI for New relativistic ANO basis sets for transition metal atoms

Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations

Schütz, Martin; Werner, Hans-Joachim; Lindh, Roland; Manby, Frederick R

Part of Journal of Chemical Physics, p. 737-750, 2004.

DOI for Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

Gusarov, Sergey; Malmqvist, Per-Åke; Lindh, Roland; Roos, Björn O

Part of Theoretical Chemistry accounts, p. 84-94, 2004.

DOI for Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

Local properties of quantum chemical systems: The LoProp approach

Gagliardi, Laura; Lindh, Roland; Karlström, Gunnar

Part of Journal of Chemical Physics, p. 4494-4500, 2004.

DOI for Local properties of quantum chemical systems: The LoProp approach

Main group atoms and dimers studied with a new relativistic ANO basis set

Roos, Björn O; Lindh, Roland; Malmqvist, Per-Åke; Veryazov, Valera et al.

Part of Journal of Physical Chemistry A, p. 2851-2858, 2004.

DOI for Main group atoms and dimers studied with a new relativistic ANO basis set

MOLCAS as a development platform for quantum chemistry software

Veryazov, Valera; Widmark, Per-Olof; Serrano-Andrés, Luis; Lindh, Roland et al.

Part of International Journal of Quantum Chemistry, p. 626-635, 2004.

DOI for MOLCAS as a development platform for quantum chemistry software

Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing

Ajitha, D; Wierzbowska, M; Lindh, Roland; Malmqvist, P A

Part of Journal of Chemical Physics, p. 5761-5766, 2004.

DOI for Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing

Using on-top pair density for construction of correlation functionals for multideterminant wave functions

Gusarov, Sergey; Malmqvist, Per-Åke; Lindh, Roland

Part of Molecular Physics, p. 2207-2216, 2004.

DOI for Using on-top pair density for construction of correlation functionals for multideterminant wave functions

Björn’s top ten

Lindh, Roland; Malmqvist, Per-Åke

Part of Theoretical Chemistry accounts, p. 115-117, 2003.

DOI for Björn’s top ten

MOLCAS: a program package for computational chemistry

Karlström, Gunnar; Lindh, Roland; Malmqvist, Per-Åke; Roos, Björn O et al.

Part of Computational materials science, p. 222-239, 2003.

DOI for MOLCAS: a program package for computational chemistry

Photodissociation of bromobenzene in solution

Rasmusson, M; Lindh, Roland; Lascoux, N; Tarnovsky, A N et al.

Part of Chemical Physics Letters, p. 759-766, 2003.

DOI for Photodissociation of bromobenzene in solution

Relativistic and correlated calculations on the ground and excited states of ThO

Paulovic, Jozef; Nakajima, Takahito; Hirao, Kimihiko; Lindh, Roland et al.

Part of Journal of Chemical Physics, p. 798-805, 2003.

DOI for Relativistic and correlated calculations on the ground and excited states of ThO

Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations

Lindh, Roland; Wisborg Krogh, Jesper; Schütz, Martin; Hirao, Kimihiko

Part of Theoretical Chemistry accounts, p. 156-164, 2003.

DOI for Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations

A theoretical study of the 2(1)A(g)<- 1(1)A(g) two-photon transition and its vibronic band in trans-stilbene

Stålring, Jonna; Gagliardi, Laura; Malmqvist, Per-Åke; Lindh, Roland

Part of Molecular Physics, p. 1791-1796, 2002.

DOI for A theoretical study of the 2(1)A(g)<- 1(1)A(g) two-photon transition and its vibronic band in trans-stilbene

Analysis of the relative stability of cis-urocanic acid in condensed phase: The use of Langevin dipoles

Hermida-Ramón, Jose Manuel; Karlström, Gunnar; Lindh, Roland

Part of Journal of Physical Chemistry B, p. 7115-7120, 2002.

DOI for Analysis of the relative stability of cis-urocanic acid in condensed phase: The use of Langevin dipoles

Integrals of Electron Repulsion

Lindh, Roland

Part of Encyclopedia of Computational Chemistry, 2002.

DOI for Integrals of Electron Repulsion

The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level

Stålring, Jonna; Schütz, Martin; Lindh, Roland; Karlström, Gunnar et al.

Part of Molecular Physics, p. 3389-3399, 2002.

DOI for The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level

Analytical gradients of a state average MCSCF state and a state average diagnostic

Stålring, Jonna; Bernhardsson, Anders; Lindh, Roland

Part of Molecular Physics, p. 103-114, 2001.

DOI for Analytical gradients of a state average MCSCF state and a state average diagnostic

Molecular integrals by numerical quadrature. I. Radial integration

Lindh, Roland; Malmqvist, Per Åke; Gagliardi, Laura

Part of Theoretical Chemistry accounts, p. 178-187, 2001.

DOI for Molecular integrals by numerical quadrature. I. Radial integration

Dissociation reaction of N-8 azapentalene to 4N(2): A theoretical study

Gagliardi, Laura; Evangelisti, Stefano; Bernhardsson, Anders; Lindh, Roland et al.

Part of International Journal of Quantum Chemistry, p. 311-315, 2000.

DOI for Dissociation reaction of N-8 azapentalene to 4N(2): A theoretical study

Theoretical studies of isomers of C3H2 using a multiconfigurational approach

Rubio, Mercedes; Stålring, Jonna; Bernhardsson, Anders; Lindh, Roland et al.

Part of Theoretical Chemistry accounts, p. 15-30, 2000.

DOI for Theoretical studies of isomers of C3H2 using a multiconfigurational approach

A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation

Bernhardsson, Anders; Lindh, Roland; Olsen, Jeppe; Fülscher, Markus

Part of Molecular Physics, p. 617-628, 1999.

DOI for A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation

Benzyne thermochemistry: A benchmark ab initio study

Lindh, Roland; Bernhardsson, Anders; Schütz, Martin

Part of Journal of Physical Chemistry A, p. 9913-9920, 1999.

DOI for Benzyne thermochemistry: A benchmark ab initio study

Different bases for different correlation effects: multireference Moller-Plesset perturbation theory in the extended basis function space

Nakayama, Kenichi; Hirao, Kimihiko; Lindh, Roland

Part of Chemical Physics Letters, p. 303-311, 1999.

DOI for Different bases for different correlation effects: multireference Moller-Plesset perturbation theory in the extended basis function space

Force-constant weighted redundant coordinates in molecular geometry optimizations

Lindh, Roland; Bernhardsson, Anders; Schütz, Martin

Part of Chemical Physics Letters, p. 567-575, 1999.

DOI for Force-constant weighted redundant coordinates in molecular geometry optimizations

Integral-direct electron correlation methods

Schütz, Martin; Lindh, Roland; Werner, Hans-Joachim

Part of Molecular Physics, p. 719-733, 1999.

DOI for Integral-direct electron correlation methods

On the thermodynamic stability of ArO4

Lindh, Roland; Kraemer, Wolfgang P; Kamper, Manfred

Part of Journal of Physical Chemistry A, p. 8295-8302, 1999.

DOI for On the thermodynamic stability of ArO4

Theoretical study of the electronic ground state of iron(II) porphine. II

Choe, Yong-Kee; Nakajima, Takahito; Hirao, Kimihiko; Lindh, Roland

Part of Journal of Chemical Physics, p. 3837-3845, 1999.

DOI for Theoretical study of the electronic ground state of iron(II) porphine. II

Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6

Al-Abdalla, A; Barandiaran, Z; Seijo, L; Lindh, Roland

Part of Journal of Chemical Physics, p. 2005-2014, 1998.

DOI for Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6

Tetramethylene: A CASPT2 study

Moriarty, Niger W; Lindh, Roland; Karlström, Gunnar

Part of Chemical Physics Letters, p. 442-450, 1998.

DOI for Tetramethylene: A CASPT2 study

An integral direct, distributed-data, parallel MP2 algorithm

Schütz, Martin; Lindh, Roland

Part of THEORETICA CHIMICA ACTA, p. 13-34, 1997.

DOI for An integral direct, distributed-data, parallel MP2 algorithm

On the significance of the trigger reaction in the action of the calicheamicin gamma(I)(1) anti-cancer drug

Lindh, Roland; Ryde, Ulf; Schütz, Martin

Part of Theoretical Chemistry accounts, p. 203-210, 1997.

DOI for On the significance of the trigger reaction in the action of the calicheamicin gamma(I)(1) anti-cancer drug

The water dimer interaction energy: Convergence to the basis set limit at the correlated level

Schütz, Martin; Brdarski, Steve; Widmark, Per-Olof; Lindh, Roland et al.

Part of Journal of Chemical Physics, p. 4597-4605, 1997.

DOI for The water dimer interaction energy: Convergence to the basis set limit at the correlated level

Direct self-consistent reaction field with Pauli repulsion: Solvation effects on methylene peroxide

Bernhardsson, Anders; Lindh, Roland; Karlström, Gunnar; Roos, Björn O

Part of Chemical Physics Letters, p. 141-149, 1996.

DOI for Direct self-consistent reaction field with Pauli repulsion: Solvation effects on methylene peroxide

On the relation between retention indexes and the interaction between the solute and the column in gas-liquid chromatography

Engkvist, Ola; Borowski, Piotr; Bemgård, Agneta; Karlström, Gunnar et al.

Part of Journal of chemical information and computer sciences, p. 1153-1161, 1996.

DOI for On the relation between retention indexes and the interaction between the solute and the column in gas-liquid chromatography

Singlet benzyne thermochemistry: A CASPT2 study of the enthalpies of formation

Lindh, Roland; Schütz, Martin

Part of Chemical Physics Letters, p. 409-415, 1996.

DOI for Singlet benzyne thermochemistry: A CASPT2 study of the enthalpies of formation

On the use of a Hessian model function in molecular geometry optimizations

Lindh, Roland; Bernhardsson, Anders; Karlström, Gunnar; Mamlqvist, Per-Åke

Part of Chemical Physics Letters, p. 423-428, 1995.

DOI for On the use of a Hessian model function in molecular geometry optimizations

Research Article Extended ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet o-, m-, and p-Benzynes

Lindh, Roland; Lee, Timothy J; Bernhardsson, Anders; Persson, B Joakim et al.

Part of Journal of the American Chemical Society, p. 7186-7194, 1995.

DOI for Research Article Extended ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet o-, m-, and p-Benzynes