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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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Mark
A comprehensive exploration of structural and electronic properties of molybdenum clusters
(
- Contribution to journal › Article
- 2023
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Mark
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
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- 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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Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
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- Contribution to journal › Article
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Mark
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
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- Contribution to journal › Article
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Mark
A program system for self-consistent embedded potentials for ionic crystals
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- Contribution to journal › Article
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Mark
Benchmarking ANO-R basis set for multiconfigurational calculations
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- Contribution to journal › Article
- 2020
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Mark
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
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- Contribution to journal › Article
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The ANO-R Basis Set
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- Contribution to journal › Article
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Mark
Modern quantum chemistry with [Open]Molcas
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- Contribution to journal › Article
- 2019
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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
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- 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
New compact density matrix averaged ANO basis sets for relativistic calculations
(
- Contribution to journal › Article
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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
- 2017
-
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
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