Roland Lindh (Former)
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- 2023
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Mark
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article
- 2020
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Mark
Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
(
- Contribution to journal › Article
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Mark
Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
- 2019
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Mark
OpenMolcas : From Source Code to Insight
(
- Contribution to journal › Scientific review
- 2018
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Mark
Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
(
- Contribution to journal › Article
- 2017
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Mark
Influence of the choice of projection manifolds in the CASPT2 implementation
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- Contribution to journal › Article
- 2016
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Mark
Multiconfigurational Quantum Chemistry
2016)(
- Book/Report › Book
- 2010
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Mark
Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method.
(
- Contribution to journal › Article
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Mark
Software News and Update MOLCAS 7: The Next Generation
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- Contribution to journal › Scientific review
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Mark
A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.
(
- Contribution to journal › Article
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Mark
Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach
(
- Contribution to journal › Published meeting abstract
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Mark
Multireference calculations on the chemical origin and mechanism of firefly bioluminescence
(
- Contribution to journal › Published meeting abstract
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Mark
Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
(
- Contribution to journal › Article
- 2009
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Mark
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
(
- Contribution to journal › Article
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Mark
Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde
(
- Contribution to journal › Article
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Mark
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
(
- Contribution to journal › Article
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Mark
Theoretical study of the chemiluminescent decomposition of dioxetanone.
(
- Contribution to journal › Article
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Mark
A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation
(
- Contribution to journal › Article
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Mark
Density fitting with auxiliary basis sets from Cholesky decompositions
(
- Contribution to journal › Article
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Mark
Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study
(
- Contribution to journal › Article
- 2008
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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
(
- Contribution to journal › Article
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Mark
New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435(
- Contribution to journal › Article
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Mark
The Douglas-Kroll-Hess electron density at an atomic nucleus
(
- Contribution to journal › Article
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Mark
Ab initio investigation on the chemical origin of the firefly bioluminescence
(
- Contribution to journal › Article
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Mark
Simple N UF3 and P UF3 molecules with triple bonds to uranium
(
- Contribution to journal › Article
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Mark
A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(35). p.8030-8037(
- Contribution to journal › Article
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Mark
Nuclear quadrupole moment of Sn-119
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(7). p.1666-1672(
- Contribution to journal › Article
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Mark
Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
(
- Contribution to journal › Article
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Mark
PHYS 142-Cholesky decomposition in computational chemistry
2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.142-142(
- Contribution to journal › Published meeting abstract
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Mark
PHYS 611-Macroconfiguration based approach for heavy element compounds: Implementation of relativistic generalized van Vleck perturbation theory (GVVPT3)
2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.611-611(
- Contribution to journal › Published meeting abstract
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Mark
Analytic derivatives for the Cholesky representation of the two-electron integrals.
(
- Contribution to journal › Article
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Mark
Linear scaling multireference singles and doubles configuration interaction.
(
- Contribution to journal › Article
- 2007
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Mark
Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane
(
- Contribution to journal › Article
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Mark
Unbiased auxiliary basis sets for accurate two-electron integral approximations
(
- Contribution to journal › Article
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Mark
Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(32). p.8013-8019(
- Contribution to journal › Article
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Mark
A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6383-6387(
- Contribution to journal › Article
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Mark
Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6420-6424(
- Contribution to journal › Article
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Mark
The charge capacity of the chemical bond
(
- Contribution to journal › Article
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Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
(
- Contribution to journal › Article
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Mark
Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline
(
- Contribution to journal › Article
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Mark
Analytic high-order Douglas-Kroll-Hess electric field gradients
(
- Contribution to journal › Article
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Mark
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
(
- Contribution to journal › Article
- 2006
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Mark
Cholesky Decomposition of the two-electron integrals: A reliable tool for linear scaling methods?
2006) International Conference on Computational Methods in Science and Engineering 7A-B. p.1299-1299(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations
(
- Contribution to journal › Article
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Mark
Spin-orbit ab initio investigation of the photolysis of bromoiodomethane
(
- Contribution to journal › Article
- 2005
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Mark
New general tools for constrained geometry optimizations
(
- Contribution to journal › Article
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Mark
Computation of conical intersections by using perturbation techniques
(
- Contribution to journal › Article
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Mark
New relativistic ANO basis sets for transition metal atoms
2005) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 109(29). p.6575-6579(
- Contribution to journal › Article
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Mark
New relativistic ANO basis sets for actinide atoms
(
- Contribution to journal › Article
- 2004
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Mark
2MOLCAS as a development platform for quantum chemistry software
(
- Contribution to journal › Article