Publikationer i Roland Lindhs grupp

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 Ladda ner fulltext (pdf) av Simulation Reveals the Chameleonic Behavior of Macrocycles

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 Ladda ner fulltext (pdf) av Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization

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

Li Manni, Giovanni; 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

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

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?

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 Ladda ner fulltext (pdf) av 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.

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

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 Ladda ner fulltext (pdf) av 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.

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

DOI för P,N-Chelated Gold(III) Complexes: Structure and Reactivity Ladda ner fulltext (pdf) av 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.

Ingår i Journal of the American Chemical Society, s. 2847-2855, 2021.

DOI för P,N-Chelated Gold(III) Complexes: Structure and Reactivity Ladda ner fulltext (pdf) av P,N-Chelated Gold(III) Complexes: Structure and Reactivity

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 Ladda ner fulltext (pdf) av 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.

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

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 Ladda ner fulltext (pdf) av 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

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

DOI för 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

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 Ladda ner fulltext (pdf) av 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.

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 Ladda ner fulltext (pdf) av 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.

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 Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Chemical Physics, 2020.

DOI för Modern quantum chemistry with [Open]Molcas Ladda ner fulltext (pdf) av 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.

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 Ladda ner fulltext (pdf) av 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.

Ingår i Chemical Physics, 2020.

DOI för Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy Ladda ner fulltext (pdf) av 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.

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

DOI för Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging Ladda ner fulltext (pdf) av 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.

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 Ladda ner fulltext (pdf) av 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.

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

DOI för Symmetry of three-center, four-electron bonds Ladda ner fulltext (pdf) av Symmetry of three-center, four-electron bonds

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 Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Chemical Physics, 2019.

DOI för 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.

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 Ladda ner fulltext (pdf) av 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.

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 Ladda ner fulltext (pdf) av 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.

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 Ladda ner fulltext (pdf) av 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.

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

DOI för 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.

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

DOI för 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.

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

DOI för 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

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

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

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

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

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

Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

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

Ingår i Photochemistry: Volume 44, s. 16-60, 2017.

DOI för 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

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 Ladda ner fulltext (pdf) av 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.

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

DOI för 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

Ingår i Chemical Physics Letters, s. 536-542, 2017.

DOI för Gauge origin independence in finite basis sets and perturbation theory Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Physical Chemistry Letters, s. 3790-3794, 2017.

DOI för 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.

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

DOI för 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.

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

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

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

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

Ingår i 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

Ingår i Theoretical Chemistry accounts, 2017.

DOI för 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.

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

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.

Ingår i Chemistry - A European Journal, s. 2793-2800, 2016.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 3636-3653, 2016.

DOI för Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Physical Chemistry Letters, s. 622-626, 2016.

DOI för Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Chemical Physics, 2016.

DOI för Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Chemical Physics, 2016.

DOI för 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.

Ingår i Nature Communications, 2016.

DOI för Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Computational Chemistry, s. 506-541, 2016.

DOI för Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table Ladda ner fulltext (pdf) av 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.

Ingår i Inorganic Chemistry, s. 7111-7116, 2016.

DOI för 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

Ingår i Journal of Computational Chemistry, s. 312-20, 2015.

DOI för 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

Ingår i Journal of Chemical Physics, 2015.

DOI för 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.

Ingår i Journal of Computational Chemistry, s. 1698-1708, 2015.

DOI för 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.

Ingår i Journal of Physical Chemistry A, s. 11105-11112, 2015.

DOI för 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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 14383-14392, 2015.

DOI för 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

Ingår i Photochemistry: Volume 42, s. 11-42, 2015.

DOI för 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

Ingår i Photochemistry: Volume 42, s. 11-42, 2015.

DOI för 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

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 18653-18664, 2015.

DOI för Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Physical Chemistry Letters, s. 2751-2754, 2015.

DOI för 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

Ingår i Computational and Theoretical Chemistry, s. 230-236, 2014.

DOI för 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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 7927-7938, 2014.

DOI för Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase Ladda ner fulltext (pdf) av 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

Ingår i 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.

Ingår i Journal of Chemical Physics, s. 174103-, 2014.

DOI för 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.

Ingår i International Journal of Quantum Chemistry, s. 321-327, 2014.

DOI för 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.

Ingår i 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.

Ingår i Luminescence (Chichester, England Print), s. 19-19, 2014.

Engineering Chemiluminescent Properties by Means of Non-Adiabatic Computational Chemistry

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

Ingår i Luminescence (Chichester, England Print), s. 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.

Ingår i Journal of Physical Chemistry B, s. 2896-2903, 2014.

DOI för 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

Ingår i 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

Ingår i Luminescence (Chichester, England Print), s. 67-67, 2014.

DOI för 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.

Ingår i Molecular Physics, s. 575-582, 2014.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 3074-3084, 2014.

DOI för 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

Ingår i Luminescence (Chichester, England Print), s. 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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 10151-10157, 2013.

DOI för 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

Ingår i Journal of Chemical Theory and Computation, s. 204-212, 2013.

DOI för 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.

Ingår i Photochemistry and Photobiology, s. 319-325, 2013.

DOI för 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.

Ingår i Journal of Computational Chemistry, s. 1486-1496, 2013.

DOI för Attractive electron-electron interactions within robust local fitting approximations Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Chemical Physics, s. 021105-, 2013.

DOI för 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

Ingår i Wiley Interdisciplinary Reviews: Computational Molecular Science, s. 143-149, 2013.

DOI för 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.

Ingår i Journal of Computational Chemistry, s. 1937-1948, 2013.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 481-496, 2013.

DOI för Proton/Hydrogen Transfer Mechanisms in the Guanine-€“Cytosine Base Pair: Photostability and Tautomerism Ladda ner fulltext (pdf) av 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

Ingår i Journal of Chemical Theory and Computation, s. 5404-5411, 2013.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 4359-4363, 2012.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 2796-2807, 2012.

DOI för 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

Ingår i Journal of Computational Chemistry, s. 2124-2126, 2012.

DOI för Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€" Ladda ner fulltext (pdf) av 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

Ingår i Photochemistry: Volume 40, s. 42-72-, 2012.

DOI för 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

Ingår i Photochemistry, s. 42-72, 2012.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 1921-1928, 2012.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 4069-4080, 2012.

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

Introduction

Persson, Petter; Brinck, Tore; Lindh, Roland

Ingår i International Journal of Quantum Chemistry, s. 1759-1759, 2012.

DOI för Introduction

Light emission in firefly: a theoretical study

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

Ingår i Luminescence (Chichester, England Print), 2012.

Light emission in firefly: a theoretical study

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

Ingår i Luminescence (Chichester, England Print), s. 146-146, 2012.

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

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

Ingår i Wiley Interdisciplinary Reviews: Computational Molecular Science, s. 585-603, 2012.

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

Multi-electron Integrals

Reine, Simen; Helgaker, Trygve; Lindh, Roland

Ingår i Wiley Interdisciplinary Reviews: Computational Molecular Science, s. 290-303, 2012.

DOI för 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.

Ingår i Biochimica et Biophysica Acta - Molecular and Cell Biology of Lipids, s. 1508-1517, 2012.

DOI för 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

Ingår i Journal of Chemical Physics, s. 244309-, 2012.

DOI för 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

Ingår i Journal of Chemical Theory and Computation, s. 1351-1359, 2012.

DOI för 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

Ingår i Journal of Computational Chemistry, s. 537-549, 2012.

DOI för 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.

Ingår i Luminescence (Chichester, England Print), s. 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.

Ingår i CENTRAL EUROPEAN JOURNAL OF PHYSICS, s. 1038-1053, 2012.

DOI för 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 för 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.

Ingår i Luminescence (Chichester, England Print), s. 155-156, 2012.

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

Siegbahn, Per; Lindh, Roland

Ingår i International Journal of Quantum Chemistry, s. 3256-3259, 2011.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 4060-4069, 2011.

DOI för 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.

Ingår i Linear-Scaling Techniques in Computational Chemistry and Physics, s. 301-304, 2011.

DOI för Cholesky decomposition techniques in electronic structure theory Ladda ner fulltext (pdf) av 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.

Ingår i Journal of Chemical Physics, s. 034310-, 2011.

DOI för 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

Ingår i Journal of Chemical Theory and Computation, s. 4088-4096, 2011.

DOI för 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

Ingår i International Journal of Quantum Chemistry, s. 3255-3255, 2011.

DOI för 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

Ingår i International Journal of Quantum Chemistry, s. 3371-3377, 2011.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 798-803, 2011.

DOI för 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.

Ingår i ChemPhysChem, s. 3064-3076, 2011.

DOI för 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.

Ingår i Journal of the American Chemical Society, s. 3354-3364, 2011.

DOI för 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

Ingår i International Journal of Quantum Chemistry, s. 3339-3346, 2011.

DOI för 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.

Ingår i 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

Ingår i Journal of Computational Chemistry, s. 1583-1591, 2010.

DOI för 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.

Ingår i Journal of Chemical Physics, s. 144111-, 2010.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 747-754, 2010.

DOI för 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

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

DOI för 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.

Ingår i Journal of the American Chemical Society, s. 706-712, 2010.

DOI för 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.

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

DOI för 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.

Ingår i Journal of Computational Chemistry, s. 224-247, 2010.

DOI för 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.

Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 6896-6920, 2010.

DOI för 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

Ingår i Chemical Physics Letters, s. 69-75, 2009.

DOI för 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

Ingår i Journal of Chemical Theory and Computation, s. 1545-1553, 2009.

DOI för 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

Ingår i Journal of Chemical Physics, s. 154107-, 2009.

DOI för 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

Ingår i Theoretical Chemistry accounts, s. 1-10, 2009.

DOI för 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

Ingår i Journal of Chemical Theory and Computation, s. 186-191, 2009.

DOI för 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

Ingår i International Journal of Quantum Chemistry, s. 1962-1974, 2009.

DOI för 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

Ingår i Journal of the American Chemical Society, s. 6181-6188, 2009.

DOI för 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.

Ingår i Journal of Physical Chemistry A, s. 8030-8037, 2008.

DOI för 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

Ingår i Journal of Photochemistry and Photobiology A, s. 261-267, 2008.

DOI för 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.

Ingår i Journal of Chemical Physics, s. 024113-, 2008.

DOI för 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

Ingår i Journal of Chemical Physics, s. 034106-, 2008.

DOI för 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.

Ingår i Journal of Chemical Theory and Computation, s. 586-594, 2008.

DOI för 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

Ingår i Journal of Chemical Physics, s. 224106-, 2008.

DOI för 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.

Ingår i Journal of Physical Chemistry A, s. 11431-11435, 2008.

DOI för 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

Ingår i Journal of Physical Chemistry A, s. 1666-1672, 2008.

DOI för 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.

Ingår i Angewandte Chemie International Edition, s. 5366-5370, 2008.

DOI för 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

Ingår i Chemical Physics Letters, s. 157-164, 2008.

DOI för 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.

Ingår i Journal of Physical Chemistry A, s. 6383-6387, 2007.

DOI för 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.

Ingår i Theoretical Chemistry accounts, s. 271-279, 2007.

DOI för 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.

Ingår i Journal of Computational Chemistry, s. 1083-1090, 2007.

DOI för 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

Ingår i Journal of Physical Chemistry A, s. 6420-6424, 2007.

DOI för 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

Ingår i Journal of Chemical Physics, s. 074105-, 2007.

DOI för 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

Ingår i Journal of Physical Chemistry A, s. 8013-8019, 2007.

DOI för 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

Ingår i Journal of Chemical Physics, s. 194106-, 2007.

DOI för 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

Ingår i ChemPhysChem, s. 890-898, 2007.

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

The charge capacity of the chemical bond

Holt, Asbjorn; Karlström, Gunnar; Lindh, Roland

Ingår i Chemical Physics Letters, s. 297-301, 2007.

DOI för The charge capacity of the chemical bond

Unbiased auxiliary basis sets for accurate two-electron integral approximations

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

Ingår i Journal of Chemical Physics, s. 114107-, 2007.

DOI för 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

Ingår i 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.

Ingår i ChemPhysChem, s. 955-963, 2006.

DOI för 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

Ingår i Chemistry - A European Journal, s. 5116-5121, 2006.

DOI för 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

Ingår i Journal of Chemical Physics, s. 104107-, 2005.

DOI för Computation of conical intersections by using perturbation techniques

New general tools for constrained geometry optimizations

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

Ingår i Journal of Chemical Theory and Computation, s. 1029-1037, 2005.

DOI för 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.

Ingår i Chemical Physics Letters, s. 295-299, 2005.

DOI för 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.

Ingår i Journal of Physical Chemistry A, s. 6575-6579, 2005.

DOI för 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

Ingår i Journal of Chemical Physics, s. 737-750, 2004.

DOI för 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

Ingår i Theoretical Chemistry accounts, s. 84-94, 2004.

DOI för 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

Ingår i Journal of Chemical Physics, s. 4494-4500, 2004.

DOI för 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.

Ingår i Journal of Physical Chemistry A, s. 2851-2858, 2004.

DOI för 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.

Ingår i International Journal of Quantum Chemistry, s. 626-635, 2004.

DOI för 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

Ingår i Journal of Chemical Physics, s. 5761-5766, 2004.

DOI för 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

Ingår i Molecular Physics, s. 2207-2216, 2004.

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

Björn’s top ten

Lindh, Roland; Malmqvist, Per-Åke

Ingår i Theoretical Chemistry accounts, s. 115-117, 2003.

DOI för Björn’s top ten

MOLCAS: a program package for computational chemistry

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

Ingår i Computational materials science, s. 222-239, 2003.

DOI för MOLCAS: a program package for computational chemistry

Photodissociation of bromobenzene in solution

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

Ingår i Chemical Physics Letters, s. 759-766, 2003.

DOI för 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.

Ingår i Journal of Chemical Physics, s. 798-805, 2003.

DOI för 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

Ingår i Theoretical Chemistry accounts, s. 156-164, 2003.

DOI för 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

Ingår i Molecular Physics, s. 1791-1796, 2002.

DOI för 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

Ingår i Journal of Physical Chemistry B, s. 7115-7120, 2002.

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

Integrals of Electron Repulsion

Lindh, Roland

Ingår i Encyclopedia of Computational Chemistry, 2002.

DOI för 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.

Ingår i Molecular Physics, s. 3389-3399, 2002.

DOI för 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

Ingår i Molecular Physics, s. 103-114, 2001.

DOI för 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

Ingår i Theoretical Chemistry accounts, s. 178-187, 2001.

DOI för 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.

Ingår i International Journal of Quantum Chemistry, s. 311-315, 2000.

DOI för 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.

Ingår i Theoretical Chemistry accounts, s. 15-30, 2000.

DOI för 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

Ingår i Molecular Physics, s. 617-628, 1999.

DOI för 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

Ingår i Journal of Physical Chemistry A, s. 9913-9920, 1999.

DOI för 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

Ingår i Chemical Physics Letters, s. 303-311, 1999.

DOI för 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

Ingår i Chemical Physics Letters, s. 567-575, 1999.

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

Integral-direct electron correlation methods

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

Ingår i Molecular Physics, s. 719-733, 1999.

DOI för Integral-direct electron correlation methods

On the thermodynamic stability of ArO4

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

Ingår i Journal of Physical Chemistry A, s. 8295-8302, 1999.

DOI för 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

Ingår i Journal of Chemical Physics, s. 3837-3845, 1999.

DOI för 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

Ingår i Journal of Chemical Physics, s. 2005-2014, 1998.

DOI för 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

Ingår i Chemical Physics Letters, s. 442-450, 1998.

DOI för Tetramethylene: A CASPT2 study

An integral direct, distributed-data, parallel MP2 algorithm

Schütz, Martin; Lindh, Roland

Ingår i THEORETICA CHIMICA ACTA, s. 13-34, 1997.

DOI för 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

Ingår i Theoretical Chemistry accounts, s. 203-210, 1997.

DOI för 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.

Ingår i Journal of Chemical Physics, s. 4597-4605, 1997.

DOI för 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

Ingår i Chemical Physics Letters, s. 141-149, 1996.

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