Roland Lindh
Professor vid Institutionen för kemi - BMC; Organisk kemi; Lindh grupp
- Mobiltelefon:
- 070-167 97 66
- E-post:
- roland.lindh@kemi.uu.se
- Besöksadress:
- Husargatan 3
752 37 Uppsala - Postadress:
- Box 576
75123 Uppsala
Mer information visas för dig som medarbetare om du loggar in.
Kort presentation
Denna text finns inte på svenska, därför visas den engelska versionen.
I have since a young age been fascinated by chemistry. Me burning Bengal fires in the backyard of the apartment house where I lived was not very popular. A few years later, in the mid 70ies, I came in contact with the first hand calculators and computers. An abandoned HP computer at my school became the subject of mine and a friends interest and care. These events molded me so when I got the chance to join the two interests into a profession I made sure that I didn't miss the opportunity.
Biografi
Denna text finns inte på svenska, därför visas den engelska versionen.
Chemical engineer, Lund Institute of Technology 1983,
TeknD 1988 Theoretical Chemistry,
Docent in Theoretical Chemistry 1992,
Professor in Theoretical Chemistry (Lund University) 2003-2010,
Professor and Chair, Dept of Chemistry - Ångström, the Theoretical Chemistry Programme, UU, 2010-2018.
Professor in Theoretical Chemistry, Dept. of Chemistry - BMC, UU, 2019-present.
Forskning
Denna text finns inte på svenska, därför visas den engelska versionen.
- Cholsky Decomposition in QC
- Bioluminescence and chemiliminescence
- Photochemistry
- Dark Photochemistry
- the OpenMOLCAS quantum chemistry program environment
- Light-matter interaction
- Gradient enhanced kriging (GEK) in optimization procedures in computational Chemistry
- Multi-state multi-configurational perturbation theory
Publikationer
Senaste publikationer
- Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions (2024)
- Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory (2024)
- The versatility of the Cholesky decomposition in electronic structure theory (2024)
- A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures (2024)
- Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size (2023)
Alla publikationer
Artiklar
- Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions (2024)
- Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory (2024)
- The versatility of the Cholesky decomposition in electronic structure theory (2024)
- A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures (2024)
- Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size (2023)
- Smooth Things Come in Threes (2023)
- The OpenMolcas Web (2023)
- Simulation Reveals the Chameleonic Behavior of Macrocycles (2023)
- Analytic gradients for compressed multistate pair-density functional theory (2022)
- Regularized CASPT2 (2022)
- Do 2-coordinate iodine(i) and silver(i) complexes form nucleophilic iodonium interactions (NIIs) in solution? (2022)
- On the role of symmetry in XDW-CASPT2 (2021)
- Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging (2021)
- P,N-Chelated Gold(III) Complexes (2021)
- P,N-Chelated Gold(III) Complexes: Structure and Reactivity (2021)
- Analytic gradients for multiconfiguration pair-density functional theory with density fitting (2021)
- Modern quantum chemistry with [Open]Molcas (2020)
- Extended Dynamically Weighted CASPT2 (2020)
- Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects (2020)
- Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation (2020)
- Unravelling the mechanism of pH-regulation in dinoflagellate luciferase (2020)
- Quantifying similarity for spectra with a large number of overlapping transitions (2020)
- Simulations of valence excited states in coordination complexes reached through hard X-ray scattering (2020)
- Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging (2020)
- Symmetry of three-center, four-electron bonds (2020)
- Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy (2020)
- Halogen bond of halonium ions (2020)
- Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes (2020)
- OpenMolcas (2019)
- Molecular Basis of the Chemiluminescence Mechanism of Luminol (2019)
- Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra (2019)
- How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry (2019)
- Dynamically weighted multireference perturbation theory (2019)
- Implementation of a semiclassical light-matter interaction using the Gauss–Hermite quadrature (2019)
- The Matter Simulation (R)evolution (2018)
- QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies through a Superoxide Ion (2018)
- Analytic Gradients for Complete Active Space Pair-Density Functional Theory (2018)
- Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock (2018)
- Uncontracted basis sets for ab initio calculations of muonic atoms and molecules (2018)
- Chemi- and Bioluminescence of Cyclic Peroxides (2018)
- Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry (2017)
- Mechanism of activated chemiluminescence of cyclic peroxides (2017)
- Triplet versus singlet chemiexcitation mechanism in dioxetanone (2017)
- A celebration of the Swedish school (2017)
- Unraveling factors leading to efficient norbornadiene-quadricyclane molecular solar-thermal energy storage systems (2017)
- Gauge origin independence in finite basis sets and perturbation theory (2017)
- Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation (2017)
- Dynamical Insights into the Decomposition of 1,2-Dioxetane (2017)
- How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane? (2017)
- Non-adabatic dynamics of the 1,2-dioxetane chemiluminescence (2017)
- Influence of the choice of projection manifolds in the CASPT2 implementation (2017)
- Molcas 8 (2016)
- Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors (2016)
- Large-scale calculations of gas phase thermochemistry (2016)
- Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity (2016)
- Molecular and Electronic Structure of Re2Br4(PMe3)(4) (2016)
- Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings (2016)
- Benzophenone Ultrafast Triplet Population (2016)
- Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene (2016)
- Analytical gradients of the state-average complete active space self-consistent field method with density fitting (2015)
- Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane (2015)
- Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex (2015)
- What Is the Price of Open-Source Software? (2015)
- Influence of Alkoxy Groups on the Photoinduced Dynamics of Organic Molecules Exemplified on Alkyl Vinyl Ethers (2015)
- A surface hopping algorithm for nonadiabatic minimum energy path calculations (2015)
- Constrained numerical gradients and composite gradients (2015)
- Analytical gradients of the second-order Møller–Plesset energy using Cholesky decompositions (2014)
- Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter (2014)
- Bioluminescence of Obelin (2014)
- Analytical CD/RI-SA-CASSCF gradients (2014)
- Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition (2014)
- Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase (2014)
- Quantum dynamics simulations of model chemiluminescence systems (2014)
- S0 → S3 transition in recombination products of photodissociated dihalomethanes (2014)
- Approximate density functional theory for complex photoreactions in biological systems (2014)
- Towards the Understanding of the Larger Phosphorescence Quantum Yield than Fluorescence in Dioxetanone (2014)
- Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection (2014)
- Non-adiabatic process in 1,2-dioxetane (2014)
- Engineering Chemiluminescent Properties by Means of Non-Adiabatic Computational Chemistry (2014)
- A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin (2014)
- MOLCAS—a software for multiconfigurational quantum chemistry calculations (2013)
- Ab initio and DFT analysis of the low-lying electronic states of metal dihalides (2013)
- Analytical gradients of Hartree-Fock exchange with density fitting approximations (2013)
- Communication (2013)
- Revisiting the Nonadiabatic Process in 1,2-Dioxetane (2013)
- Attractive electron-electron interactions within robust local fitting approximations (2013)
- Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State? (2013)
- Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair (2013)
- Parallelization of a multiconfigurational perturbation theory (2013)
- Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions (2012)
- Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide (2012)
- The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory (2012)
- Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model (2012)
- Novel insights into cyclooxygenases, linoleate diol synthases, and lipoxygenases from deuterium kinetic isotope effects and oxidation of substrate analogs (2012)
- Photostability Mechanisms in Human gamma B-Crystallin (2012)
- Light emission in firefly (2012)
- Light emission in firefly (2012)
- The chemistry of bioluminescence (2012)
- Introduction (2012)
- Multi-electron Integrals (2012)
- WARNING (2012)
- Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry (2012)
- Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase" (2012)
- On the photophysics and photochemistry of the water dimer (2012)
- Variational calculations for the hydrogen-antihydrogen system with a mass-scaled Born-Oppenheimer potential (2012)
- Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone? (2012)
- Systematic theoretical investigation on the light emitter of firefly (2011)
- Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence (2011)
- Essential on the Photophysics and Photochemistry of the lndole Chromophore by Using a Totally Unconstrained Theoretical Approach (2011)
- Unique QM/MM potential energy surface exploration using microiterations (2011)
- The Chemistry of Bioluminescence (2011)
- Foreword (2011)
- Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin (2011)
- The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects (2011)
- Using trajectories to probe the molecular mechanism of ultrafast biological photoisomerization and internal conversion (2011)
- Bjorn O. Roos (2011)
- Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore (2011)
- Software news and update MOLCAS 7 (2010)
- Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies (2010)
- Utilizing high performance computing for chemistry (2010)
- A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability (2010)
- Basis set representation of the electron density at an atomic nucleus (2010)
- Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method (2010)
- Atomic Cholesky decompositions (2009)
- Ab Initio Density Fitting (2009)
- Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde (2009)
- Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination (2009)
- Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone (2009)
- A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone (2009)
- Density fitting with auxiliary basis sets from Cholesky decompositions (2009)
- Simple N UF3 and P UF3 molecules with triple bonds to uranium (2008)
- Analytic derivatives for the Cholesky representation of the two-electron integrals (2008)
- Accurate ab initio density fitting for multiconfigurational self-consistent field methods (2008)
- Nuclear quadrupole moment of Sn-119 (2008)
- Linear scaling multireference singles and doubles configuration interaction (2008)
- Ab initio investigation on the chemical origin of the firefly bioluminescence (2008)
- The Douglas-Kroll-Hess electron density at an atomic nucleus (2008)
- New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3 (2008)
- Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids (2008)
- A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules (2008)
- Unbiased auxiliary basis sets for accurate two-electron integral approximations (2007)
- Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals (2007)
- Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered (2007)
- Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline (2007)
- The charge capacity of the chemical bond (2007)
- Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane (2007)
- Analytic high-order Douglas-Kroll-Hess electric field gradients (2007)
- A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6) (2007)
- Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U) (2007)
- Accuracy of distributed multipoles and polarizabilities (2007)
- The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations (2006)
- Spin-orbit ab initio investigation of the photolysis of bromoiodomethane (2006)
- New general tools for constrained geometry optimizations (2005)
- New relativistic ANO basis sets for transition metal atoms (2005)
- New relativistic ANO basis sets for actinide atoms (2005)
- Computation of conical intersections by using perturbation techniques (2005)
- Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing (2004)
- Local properties of quantum chemical systems (2004)
- Using on-top pair density for construction of correlation functionals for multideterminant wave functions (2004)
- Correlation potentials for a multiconfigurational-based density functional theory with exact exchange (2004)
- Main group atoms and dimers studied with a new relativistic ANO basis set (2004)
- Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations (2004)
- MOLCAS as a development platform for quantum chemistry software (2004)
- MOLCAS (2003)
- Björn’s top ten (2003)
- Semidirect parallel self-consistent field (2003)
- Relativistic and correlated calculations on the ground and excited states of ThO (2003)
- Photodissociation of bromobenzene in solution (2003)
- Analysis of the relative stability of cis-urocanic acid in condensed phase (2002)
- A theoretical study of the 2(1)A(g)<- 1(1)A(g) two-photon transition and its vibronic band in trans-stilbene (2002)
- The ammonia dimer equilibrium dissociation energy (2002)
- Molecular integrals by numerical quadrature. I. Radial integration (2001)
- Analytical gradients of a state average MCSCF state and a state average diagnostic (2001)
- Dissociation reaction of N-8 azapentalene to 4N(2) (2000)
- Theoretical studies of isomers of C3H2 using a multiconfigurational approach (2000)
- A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation (1999)
- Theoretical study of the electronic ground state of iron(II) porphine. II (1999)
- Benzyne thermochemistry (1999)
- Force-constant weighted redundant coordinates in molecular geometry optimizations (1999)
- On the thermodynamic stability of ArO4 (1999)
- Different bases for different correlation effects (1999)
- Integral-direct electron correlation methods (1999)
- Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6 (1998)
- Tetramethylene (1998)
- On the significance of the trigger reaction in the action of the calicheamicin gamma(I)(1) anti-cancer drug (1997)
- The water dimer interaction energy (1997)
- An integral direct, distributed-data, parallel MP2 algorithm (1997)
- Direct self-consistent reaction field with Pauli repulsion (1996)
- On the relation between retention indexes and the interaction between the solute and the column in gas-liquid chromatography (1996)
- Singlet benzyne thermochemistry (1996)
- On the use of a Hessian model function in molecular geometry optimizations (1995)
- 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 (1995)
- Theoretical Study of the Internal Charge Transfer in Aminobenzonitriles (1995)
- Symmetry breaking in O+4 (1994)
- The fraternal twins of quartet O+4 (1994)
- Ab Initio Study of the Bergman Reaction (1994)
- Structure and energetics of Cr(CO)6 and Cr(CO)5 (1993)
- Bond length, dipole moment, and harmonic frequency of CO (1993)
- THE REDUCED MULTIPLICATION SCHEME OF THE RYS-GAUSS QUADRATURE FOR 1ST-ORDER INTEGRAL DERIVATIVES (1993)
- Theoretical study of the electronic spectrum of all-trans-1,3,5,7-octatetraene (1993)
- Towards an accurate molecular orbital theory for excited states (1993)
- Quantum chemistry on parallel computer architectures (1992)
- Accurate abinitio calculations of the quadrupole-moment of acetylene (1991)
- The energy separation between the classical and nonclassical isomers of protonated acetylene (1991)
- The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two‐electron integral evaluation (1991)
- An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using Cartesian Gaussian functios (1991)
- A submatrix algorithm for the matrix-vector multiplication of very large matrices (1989)
- A theoretical study of the diffuseness of the V(1B1u) state of planar ethylene (1989)
- Low-rank configuration interaction with orbital optimization - the LR SCF approach (1988)
- An ab initio study of the molecular structure andvibration-rotation spectrum of the triplet radical HCCN (1988)
- A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+ (1987)
- A non-linear approach to configuration interaction: The low-rank CI method (LR CI) (1987)
- A MCSCF study of homoaromaticity and the role of ion pairing in the stabilization of carbanions (1986)
- Approaches to the Tricritical Point in Quasibinary Fluid Mixtures (1984)
Böcker
Kapitel
- Spectroscopy of linear and circular polarized ligth with the exact semiclassical light–matter interaction (2019)
- Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules (2017)
- Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence (2015)
- Recent method developments and applications in computational photochemistry, chemiluminescence and bioluminescence (2015)
- Computational Photochemistry and Photophysics: the state of the art (2012)
- Computational Photochemistry and Photophysics (2012)
- Cholesky decomposition techniques in electronic structure theory (2011)
- Integrals of Electron Repulsion (2002)
Konferenser
- Machine learning for analysing ab initio molecular dynamics simulations (2020)
- WARNING (2012)
- Multireference calculations on the chemical origin and mechanism of firefly bioluminescence (2010)
- Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach (2010)
- PHYS 611-Macroconfiguration based approach for heavy element compounds (2008)
- PHYS 142-Cholesky decomposition in computational chemistry (2008)
- PHYS 142-Cholesky decomposition in computational chemistry (2008)
- Cholesky Decomposition of the two-electron integrals (2006)
