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- 2020
-
Mark
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
Larsson, Ernst D. LU ; Dong, Geng LU ; Veryazov, Valera LU
; Ryde, Ulf
LU
and Hedegård, Erik D.
LU
(2020)
In Dalton Transactions
49(5).
p.1501-1512
- Contribution to journal › Article
-
Mark
The ANO-R Basis Set
Zobel, J. Patrick LU ; Widmark, Per Olof LU and Veryazov, Valera LU
(2020)
In Journal of Chemical Theory and Computation
16(1).
p.278-294
- Contribution to journal › Article
- 2019
-
Mark
Pyridine-cyanoanthracene bonded exciplex
Bolaño, Iria LU ; Naderi, Fereshteh and Veryazov, Valera LU
(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
-
Mark
OpenMolcas : From Source Code to Insight
- Contribution to journal › Scientific review
-
Mark
Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor
Schapiro, Igor ; Gueye, Moussa ; Paolino, Marco ; Fusi, Stefania ; Marchand, Gabriel ; Haacke, Stefan ; Martin, M. Elena ; Huntress, Mark ; Vysotskiy, Victor P. LU and Veryazov, Valera LU
, et al.
(2019)
In Photochemical and Photobiological Sciences
18(9).
p.2259-2269
- Contribution to journal › Article
- 2018
-
Mark
New compact density matrix averaged ANO basis sets for relativistic calculations
Widmark, Per Olof LU ; Zobel, J. Patrick LU ; Vysotskiy, Victor P. LU ; Tsuchiya, Takashi LU and Veryazov, Valera LU
(2018)
In Journal of Chemical Physics
149(19).
- Contribution to journal › Article
-
Mark
Multiscale study of crystal and electronic structure of Al defects in concrete
Abrikosov, Alexei I. LU ; Kovačević, Goran and Veryazov, Valera LU
(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
-
Mark
The electronic structure of negatively charged fullerenes : From monomers to dimers
Naderi, Fereshteh and Veryazov, Valera LU
(2017)
International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
1906.
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
In Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study
- Contribution to journal › Article