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List of works by Roland Lindh

2MOLCAS as a development platform for quantum chemistry software

scientific article published in 2004

A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+

scientific article published in 1987

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

A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6

scientific article published on 27 May 2007

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

scientific article published in 2010

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

scientific article

A non-linear approach to configuration interaction

scientific article published in January 1987

A surface hopping algorithm for nonadiabatic minimum energy path calculations

scientific article published on 6 January 2015

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

A theoretical study of the 21Ag← 11Agtwo-photon transition and its vibronic band intrans-stilbene

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

scientific article published on 01 June 2009

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

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).

scientific article

Ab initio investigation on the chemical origin of the firefly bioluminescence

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

scientific article published in 2007

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

scientific article published in July 2008

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

scientific article published in 2014

Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

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

scientific article

An ab initio study of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN

scientific article published in 1988

An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using Cartesian Gaussian functios

scientific article published in October 1991

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

scientific article published on 21 January 2016

Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods

scientific article published on 14 June 2022

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

scientific article

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

scientific article published on 01 July 2008

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

Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations

scientific article published on 4 December 2012

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

scientific article published on 21 June 2016

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

scientific article published on 01 July 2004

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

scientific article published on 20 January 2001

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

scientific article published in May 2014

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

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

scientific article published in July 2015

Approaches to the Tricritical Point in Quasibinary Fluid Mixtures

scientific article published on 5 March 1984

Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?

scientific article

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

scientific article published on 01 April 2009

Attractive electron-electron interactions within robust local fitting approximations

scientific article published on 3 April 2013

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

scientific article

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

scientific article published on 12 March 2020

Basis set representation of the electron density at an atomic nucleus

Björn O. Roos: 1937-2010 mentor, colleague, innovator

scientific article published on 25 April 2011

Bj�rn?s top ten

scientific article published in October 2003

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

scientific article published on 01 March 2010

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

scientific article published on 24 September 2012

Chapter 2. Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

Chemi- and Bioluminescence of Cyclic Peroxides.

scientific article published in March 2018

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

scientific article published on 11 November 2011

Chemiluminescence of 1,2-Dioxetane. Reaction Mechanism Uncovered

scientific article published on 17 July 2007

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

scientific article published on 23 July 2012

Cholesky Decomposition Techniques in Electronic Structure Theory

Color-tuning mechanism of firefly investigated by multi-configurational perturbation method

scientific article published in January 2010

Comment on “Density functional theory study of 1,2-dioxetanone decomposition in condensed phase”

scientific article published on 13 June 2012

Communication: Theoretical prediction of the structure and spectroscopic properties of the X̃ and à states of hydroxymethyl peroxy (HOCH2OO) radical

scientific article published on 14 January 2013

Computation of conical intersections by using perturbation techniques

scientific article published in March 2005

Computational Photochemistry and Photophysics: the state of the art

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

scientific article published on 03 July 2015

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

scientific article published on May 2015

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

scientific article published in May 2004

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

scientific article published on 01 May 2012

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

scientific article published on 24 September 2012

Dynamical Insights into the Decomposition of 1,2-Dioxetane

scientific article published on 24 April 2017

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

scientific article published on 01 April 2019

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

scientific article published in January 2011

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

scientific article published on 5 March 2008

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

scientific article published on 21 November 2011

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

scientific article published on 01 July 2020

Extended Dynamically Weighted CASPT2: The Best of Two Worlds

scientific article published on 21 February 2020

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

scientific article published in 1995

Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

scientific article published on 12 December 2018

Foreword

scientific article published on 25 April 2011

Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts

scientific article published on 02 November 2020

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

scientific article published on 27 July 2017

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

scientific article published on 21 December 2018

Hybrid QM/MM simulations of the obelin bioluminescence and fluorescence reveal an unexpected light emitter.

scientific article published on 6 March 2014

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

scholarly article by Francesco Aquilante et al published 2 February 2017 in Molecular Physics

Introduction

Linear scaling multireference singles and doubles configuration interaction

scientific article published in June 2008

Local properties of quantum chemical systems: the LoProp approach

scientific article

Location of Two Seams in the Proximity of the C2v ππ* Minimum Energy Path of Formaldehyde

scientific article

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

scientific article published in May 2007

Low-rank configuration interaction with orbital optimization - the LR SCF approach

scientific article published in July 1988

MOLCAS 7: the next generation

scientific article

MOLCAS-a software for multiconfigurational quantum chemistry calculations

scholarly article by Francesco Aquilante et al published 13 September 2012 in Wiley Interdisciplinary Reviews: Computational Molecular Science

MOLCAS: a program package for computational chemistry

scholarly article by Gunnar Karlström et al published October 2003 in Computational Materials Science

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set

scientific article published in April 2004

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

scientific article published on 6 September 2013

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

scientific article published on 20 January 2017

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

scientific article (publication date: 6 October 2016)

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)

Molecular and Electronic Structure of Re2Br4(PMe3)4.

scientific article

Molecular integrals by numerical quadrature. I. Radial integration

Multi-electron integrals

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

scientific article published on 21 November 2011

Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence

scientific article published on 6 January 2011

New General Tools for Constrained Geometry Optimizations

scientific article published in September 2005

New Relativistic ANO Basis Sets for Transition Metal Atoms

scientific article published in July 2005

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

scientific article published on 13 November 2008

New relativistic ANO basis sets for actinide atoms

scientific article published in June 2005

Non-radiative decay and fragmentation in water molecules after 1a1 -14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy

scientific article published on 01 February 2020

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

scientific article published in December 2012

Nuclear Quadrupole Moment of119Sn

On the photophysics and photochemistry of the water dimer

scientific article published in December 2012

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

scientific article published in July 1995

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

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

scientific article published on 13 March 2015

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

scientific article published on 10 November 2020

Parallelization of a multiconfigurational perturbation theory

scientific article published on 7 June 2013

Photodissociation of bromobenzene in solution

scientific article published in January 2003

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

scientific article published on 27 March 2012

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

scientific article published on 2 November 2012

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

scientific article published on 16 April 2018

Quantum chemistry on parallel computer architectures: coupled-cluster theory applied to the bending potential of fulminic acid

scholarly article by Alistair P. Rendell et al published June 1992 in Chemical Physics Letters

Regularized CASPT2: an Intruder-State-Free Approach

scientific article published on 25 July 2022

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

scientific article published on 8 July 2003

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

scientific article published on 31 December 2020

Revisiting the Nonadiabatic Process in 1,2-Dioxetane

scientific article published on 22 November 2013

Role of electronic curve crossing of benzeneS1state in the photodissociation of aryl halides, effect of fluorination: RASSI-SO MS-CASPT2 study

scientific article published in 2009

S0→ S3transition in recombination products of photodissociated dihalomethanes

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

scientific article published in October 2003

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

scientific article published on 11 June 2014

Simple N[triple bond]UF3 and P[triple bond]UF3 molecules with triple bonds to uranium

scientific article

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

scientific article published on 01 April 2020

Spin-orbit ab initio investigation of the photolysis of bromoiodomethane

scientific article

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

scientific article published on April 2007

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

scientific article published on 22 September 2004

Symmetry breaking in O+4: an application of the Brueckner coupled-cluster method

scientific article published in June 1994

Systematic Theoretical Investigation on the Light Emitter of Firefly

scientific article published on 16 February 2011

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

scientific article published on 16 December 2011

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

The Matter Simulation (R)evolution.

scientific article published on 6 February 2018

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

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

scientific article published on February 22, 2011

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

scientific article published on 10 November 2002

The charge capacity of the chemical bond

scientific article published in February 2007

The chemistry of bioluminescence: an analysis of chemical functionalities.

scientific article published on 13 October 2011

The energy separation between the classical and nonclassical isomers of protonated acetylene. An extensive study in one‐ and n‐particle space

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

scientific article

The reduced multiplication scheme of the Rys-Gauss quadrature for 1st order integral derivatives

scientific article published in June 1993

Theoretical study of the chemiluminescent decomposition of dioxetanone

scientific article

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

scientific article published in July 2015

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

Unbiased auxiliary basis sets for accurate two-electron integral approximations

scientific article published on 01 September 2007

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

Unique QM/MM potential energy surface exploration using microiterations

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

article by Kjell Jorner et al published 2017 in Journal of Materials Chemistry A

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

scientific article published on 10 November 2004

Utilizing high performance computing for chemistry: parallel computational chemistry.

scientific article published on 08 June 2010

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

scientific article published in January 2012

What Is the Price of Open-Source Software?

scientific article

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