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- 2024
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Mark
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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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article
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Mark
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(
- Contribution to journal › Article
- 2022
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Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
(
- Contribution to journal › Article
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Mark
A program system for self-consistent embedded potentials for ionic crystals
(
- Contribution to journal › Article
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Benchmarking ANO-R basis set for multiconfigurational calculations
(
- Contribution to journal › Article
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Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(
- Contribution to journal › Article
- 2020
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Mark
Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
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Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
(
- Contribution to journal › Article
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Mark
The ANO-R Basis Set
(
- Contribution to journal › Article
- 2019
-
Mark
OpenMolcas : From Source Code to Insight
(
- Contribution to journal › Scientific review
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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
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
- 2018
-
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
In Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study
(
- 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
Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens
(
- 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
-
Mark
Multiconfigurational Quantum Chemistry
2016)(
- Book/Report › Book
- 2015
-
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
-
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
-
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
MOLCAS-a software for multiconfigurational quantum chemistry calculations
(
- Contribution to journal › Article
-
Mark
A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.
(
- Contribution to journal › Article
- 2012
-
Mark
The binatural orbitals of electronic transitions
(
- Contribution to journal › Article
- 2011
-
Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- Contribution to journal › Article
- 2010
-
Mark
Utilizing high performance computing for chemistry: parallel computational chemistry
(
- Contribution to journal › Article
-
Mark
Software News and Update MOLCAS 7: The Next Generation
(
- Contribution to journal › Scientific review
- 2008
-
Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
(
- Contribution to journal › Article
-
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
Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
(
- 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
-
Mark
Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
(
- Contribution to journal › Article
- 2006
-
Mark
A theoretical study of singlet low-energy excited states of the benzene dimer
(
- Contribution to journal › Article
-
Mark
How accurate is the CASPT2 method?
(
- Contribution to journal › Article
- 2005
-
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
-
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
-
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
-
Mark
Molcas programmer’s guide
2003)(
- Book/Report › Report
- 2000
-
Mark
Local characteristics of the electronic structure of molecular systems predicted by the unrestricted Hartree-Fock method
(
- Contribution to journal › Article
-
Mark
Local characteristics of the electronic structure of molecular systems predicted by the unrestricted Hartree-Fock method
(
- Contribution to journal › Article
- 1999
-
Mark
Local characteristics of crystal electronic structure in the Hartree-Fock method
(
- Contribution to journal › Article
- 1998
-
Mark
Unrestricted HF Calculations of Crystals with Strongly Correlated d-Electron Subsystem : Chemical Bonding in Ti2O3 Crystal
(
- Contribution to journal › Letter
- 1997
-
Mark
Hartree-Fock study of the chemical bonding in crystalline titanium oxides : TiO2, Ti2O3, TiO
(
- Contribution to journal › Letter
- 1996
-
Mark
Theoretical investigation of the electronic structure and elastic characteristics of diamond
(
- Contribution to journal › Article
-
Mark
Investigation of the chemical bonding in nickel mixed oxides from electronic structure calculations
(
- Contribution to journal › Article
-
Mark
Phonon and electron states in halogen-fullerene compounds
(
- Contribution to journal › Article
- 1995
-
Mark
Electronic Structure Investigation of Bulk ZnO and Its (1010) Surface
(
- Contribution to journal › Article
-
Mark
Local characteristics and electronic structure of fullerenes C60n-and fullerites C60Kn (n = 0-4,6)
(
- Contribution to journal › Article
- 1994
-
Mark
Electronic structure and chemical bonding in Bi2O3
(
- Contribution to journal › Article
-
Mark
Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides
(
- Contribution to journal › Article
-
Mark
The electronic structure of crystalline nickel oxides
(
- Contribution to journal › Article
- 1993
-
Mark
The Electronic Structure and the Chemical Bonding in NiO and La2NiO4 Crystals : A Comparison with CuO and La2CuO4
(
- Contribution to journal › Article
- 1992
-
Mark
Electronic Structure of La2O3 and LaF3 Crystals
(
- Contribution to journal › Article
-
Mark
Use of the cyclic model in the description of local properties of composite crystalline oxides
1992) p.355-373(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 1991
-
Mark
The Electronic Structure of Crystalline Lead Oxides : I. Crystal Structure and LUC‐CNDO Calculations
(
- Contribution to journal › Article
-
Mark
The Electronic Structure of Crystalline Lead Oxides : II. Chemical Bonding in the Crystalline Lead Oxides
(
- Contribution to journal › Article
-
Mark
Quantum-chemical definition of the atomic valence in molecules and crystals
(
- Contribution to journal › Article
- 1990
-
Mark
The Electronic Structure of Copper Oxide Crystalline Compounds : I. LUC‐CNDO Approach to the Electronic Structure of Cu2O and CuO Crystals
(
- Contribution to journal › Article
-
Mark
The Electronic Structure of Copper Oxide Crystalline Compounds : II. Chemical Bonding in Copper–Oxygen Crystals
(
- Contribution to journal › Article
- 1989
-
Mark
Application of embedded-cluster models in the theory of local centres in graphite
(
- Contribution to journal › Article
- 1988
-
Mark
Simplifying the self-consistent procedure in crystal electronic-structure calculations
(
- Contribution to journal › Letter