Valera Veryazov

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2025
Mark Embedded cluster approach for accurate electronic structure calculations of ²²⁹Th :CaF₂
Nalikowski, Kamil ^LU ; Veryazov, Valera ^LU ; Beeks, Kjeld ; Schumm, Thorsten and Krośnicki, Marek (2025) In Physical Review B 111(11).
- Contribution to journal › Article
2024
Mark Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
Kocherbitov, Vitaly ^LU ; Music, Denis and Veryazov, Valera ^LU (2024) In Journal of Chemical Physics 160(8).
- Contribution to journal › Article
Mark A comprehensive exploration of structural and electronic properties of molybdenum clusters
Wei, Yao ; Veryazov, Valera ^LU and Kantorovich, Lev (2024) In APL Materials 12(3).
- Contribution to journal › Article
2023
Mark An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
Larsson, Dennis ^LU and Veryazov, Valera ^LU (2023) In The Journal of chemical physics 159(11).
- Contribution to journal › Article
Mark The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, Giovanni ; Aquilante, Francesco ^LU ; Delcey, Mickael ^LU ; De Vico, Luca ^LU ; Guo, Meiyuan ^LU ; Nguyen, Vu ; Veryazov, Valera ^LU ; Zhou, Chen and Lindh, Roland ^LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991
- Contribution to journal › Article
2022
Mark Benchmarking ANO-R basis set for multiconfigurational calculations
Larsson, E D ^LU ; Zobel, J P ^LU and Veryazov, V ^LU (2022) In Electronic Structure 4(1).
- Contribution to journal › Article
Mark Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
Abrikosov, Alexei I. and Veryazov, Valera ^LU (2022) In Solid State Phenomena 338. p.123-128
- Contribution to journal › Article
Mark Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
Larsson, Ernst D. ^LU and Veryazov, Valera ^LU (2022) In Frontiers in Chemistry 10.
- Contribution to journal › Article
Mark A program system for self-consistent embedded potentials for ionic crystals
Larsson, Ernst D. ^LU ; Krośnicki, Marek and Veryazov, Valera ^LU (2022) In Chemical Physics 562.
- Contribution to journal › Article
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

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