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- 2024
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Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
(
- Contribution to journal › Article
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A comprehensive exploration of structural and electronic properties of molybdenum clusters
(
- Contribution to journal › Article
- 2023
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An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(
- Contribution to journal › Article
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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article
- 2022
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Benchmarking ANO-R basis set for multiconfigurational calculations
(
- Contribution to journal › Article
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Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
(
- Contribution to journal › Article
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A program system for self-consistent embedded potentials for ionic crystals
(
- Contribution to journal › Article
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Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(
- Contribution to journal › Article
- 2020
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Mark
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
(
- Contribution to journal › Article
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The ANO-R Basis Set
(
- Contribution to journal › Article
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Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
- 2019
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Pyridine-cyanoanthracene bonded exciplex
2019) International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019 In AIP Conference Proceedings 2186.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor
(
- Contribution to journal › Article
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Mark
OpenMolcas : From Source Code to Insight
(
- Contribution to journal › Scientific review
- 2018
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Mark
Multiscale study of crystal and electronic structure of Al defects in concrete
2018) International Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018 2040.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
New compact density matrix averaged ANO basis sets for relativistic calculations
(
- Contribution to journal › Article
- 2017
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Mark
Automatic procedure for generating symmetry adapted wavefunctions
(
- Contribution to journal › Article
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Mark
Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens
(
- Contribution to journal › Article
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Mark
The electronic structure of negatively charged fullerenes : From monomers to dimers
2017) International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 1906.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
In Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study
(
- Contribution to journal › Article
- 2016
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Mark
Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
(
- Contribution to journal › Article
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Mark
Revised atomistic models of the crystal structure of C-S-H with high C/S ratio
(
- Contribution to journal › Article
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Mark
Multiconfigurational Quantum Chemistry
2016)(
- Book/Report › Book
- 2015
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Mark
The dipeptide conformations of all twenty amino acid types in the context of biosynthesis.
(
- Contribution to journal › Article
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Mark
Atomistic modeling of crystal structure of Ca1.67SiHx
(
- Contribution to journal › Article
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Mark
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
2015) In Journal of Computational Chemistry(
- Contribution to journal › Article
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Mark
Luscus: molecular viewer and editor for MOLCAS.
(
- Contribution to journal › Article
- 2014
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Mark
Analytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions
(
- Contribution to journal › Article
- 2013
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Mark
Parallelization of a multiconfigurational perturbation theory
(
- Contribution to journal › Article
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Mark
The preferred conformation of dipeptides in the context of biosynthesis
(
- Contribution to journal › Article
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Mark
A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.
(
- Contribution to journal › Article
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Mark
MOLCAS-a software for multiconfigurational quantum chemistry calculations
(
- Contribution to journal › Article
- 2012
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Mark
The binatural orbitals of electronic transitions
(
- Contribution to journal › Article
- 2011
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Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- Contribution to journal › Article
- 2010
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Mark
Utilizing high performance computing for chemistry: parallel computational chemistry
(
- Contribution to journal › Article
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Mark
Software News and Update MOLCAS 7: The Next Generation
(
- Contribution to journal › Scientific review
- 2008
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Mark
Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
(
- Contribution to journal › Article
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Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
(
- 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
-
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
- 2007
-
Mark
Ab initio characterization of C-5
(
- Contribution to journal › Article
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Mark
Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
(
- Contribution to journal › Article
- 2006
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Mark
How accurate is the CASPT2 method?
(
- Contribution to journal › Article
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Mark
A theoretical study of singlet low-energy excited states of the benzene dimer
(
- Contribution to journal › Article
- 2005
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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
-
Mark
2MOLCAS as a development platform for quantum chemistry software
(
- Contribution to journal › Article
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Mark
Main group atoms and dimers studied with a new relativistic ANO basis set
2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(15). p.2851-2858(
- Contribution to journal › Article
-
Mark
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
(
- Contribution to journal › Article
- 2003
-
Mark
Molcas: a program package for computational chemistry.
2003) Symposium on Software Development for Process and Materials Disign In Computational Materials Science 28(2). p.222-239(
- Contribution to journal › Article