Valera Veryazov
Senior lecturer
Publications
Displaying of publications. Sorted by year, then title.
Embedded cluster approach for accurate electronic structure calculations of 229Th :CaF2
Kamil Nalikowski, Valera Veryazov, Kjeld Beeks, Thorsten Schumm, Marek Krośnicki
(2025) Physical Review B, 111
ArticleA comprehensive exploration of structural and electronic properties of molybdenum clusters
Yao Wei, Valera Veryazov, Lev Kantorovich
(2024) APL Materials, 12
ArticleHydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
Vitaly Kocherbitov, Denis Music, Valera Veryazov
(2024) Journal of Chemical Physics, 160
ArticleAn embedded cluster CASPT2 study of the Ce:YVO4 spectrum
Dennis Larsson, Valera Veryazov
(2023) The Journal of chemical physics, 159
ArticleThe OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Giovanni Li Manni, Francesco Aquilante, Mickael Delcey, Luca De Vico, Meiyuan Guo, et al.
(2023) Journal of Chemical Theory and Computation, 19 p.6933–6991
ArticleMultiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
Alexei I. Abrikosov, Valera Veryazov
(2022) Solid State Phenomena, 338 p.123-128
ArticleA program system for self-consistent embedded potentials for ionic crystals
Ernst D. Larsson, Marek Krośnicki, Valera Veryazov
(2022) Chemical Physics, 562
ArticleConvergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
Ernst D. Larsson, Valera Veryazov
(2022) Frontiers in Chemistry, 10
ArticleBenchmarking ANO-R basis set for multiconfigurational calculations
E D Larsson, J P Zobel, V Veryazov
(2022) Electronic Structure, 4
ArticleIs density functional theory accurate for lytic polysaccharide monooxygenase enzymes
Ernst D. Larsson, Geng Dong, Valera Veryazov, Ulf Ryde, Erik D. Hedegård
(2020) Dalton Transactions, 49 p.1501-1512
ArticleThe ANO-R Basis Set
J. Patrick Zobel, Per Olof Widmark, Valera Veryazov
(2020) Journal of Chemical Theory and Computation, 16 p.278-294
ArticleModern quantum chemistry with [Open]Molcas
Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin A. Borin, et al.
(2020) The Journal of chemical physics, 152
ArticlePyridine-cyanoanthracene bonded exciplex
Iria Bolaño, Fereshteh Naderi, Valera Veryazov
(2019) AIP Conference Proceedings
Paper in conference proceedingOpenMolcas : From Source Code to Insight
Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, et al.
(2019) Journal of Chemical Theory and Computation, 15 p.5925-5964
Review articleSynthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor
Igor Schapiro, Moussa Gueye, Marco Paolino, Stefania Fusi, Gabriel Marchand, et al.
(2019) Photochemical and Photobiological Sciences, 18 p.2259-2269
ArticleMultiscale study of crystal and electronic structure of Al defects in concrete
Alexei I. Abrikosov, Goran Kovačević, Valera Veryazov
(2018) International Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018, 2040
Paper in conference proceedingNew compact density matrix averaged ANO basis sets for relativistic calculations
Per Olof Widmark, J. Patrick Zobel, Victor P. Vysotskiy, Takashi Tsuchiya, Valera Veryazov
(2018) Journal of Chemical Physics, 149
ArticleMulticonfigurational Study of the Electronic Structure of Negatively Charged Fullerens
Fereshteh Naderi, Valera Veryazov
(2017) Journal of Chemistry and Chemical Engineering, 11 p.30
ArticleIn Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study
Oskar Weser, Valera Veryazov
(2017) Frontiers in Chemistry, 5
ArticleThe electronic structure of negatively charged fullerenes : From monomers to dimers
Fereshteh Naderi, Valera Veryazov
(2017) Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017, 1906
Paper in conference proceedingAutomatic procedure for generating symmetry adapted wavefunctions
Marcus Johansson, Valera Veryazov
(2017) Journal of Cheminformatics, 9
ArticlePotential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
Steven Vancoillie, Per-Åke Malmqvist, Valera Veryazov
(2016) Journal of Chemical Theory and Computation, 12 p.1647–1655
ArticleMulticonfigurational Quantum Chemistry
Björn O. Roos, Roland Lindh, Perske Malmqvist, Valera Veryazov, Per Olof Widmark
(2016)
BookRevised atomistic models of the crystal structure of C-S-H with high C/S ratio
Goran Kovačević, Luc Nicoleau, André Nonat, Valera Veryazov
(2016) Zeitschrift fur Physikalische Chemie, 230 p.1411-1424
ArticleMolcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante, Jochen Autschbach, Rebecca K Carlson, Liviu F Chibotaru, Mickaël G Delcey, et al.
(2015) Journal of Computational Chemistry
ArticleAtomistic modeling of crystal structure of Ca1.67SiHx
Goran Kovacevic, Björn Persson, Luc Nicoleau, Andre Nonat, Valera Veryazov
(2015) Cement and Concrete Research, 67 p.197-203
ArticleThe dipeptide conformations of all twenty amino acid types in the context of biosynthesis.
Robert P Bywater, Valera Veryazov
(2015) SpringerPlus, 4
ArticleLuscus: molecular viewer and editor for MOLCAS.
Goran Kovačević, Valera Veryazov
(2015) Journal of Cheminformatics, 7 p.16
ArticleAnalytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions
Jonas Boström, Valera Veryazov, Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh
(2014) International Journal of Quantum Chemistry, 114 p.321-327
ArticleParallelization of a multiconfigurational perturbation theory
Steven Vancoillie, Mickael G. Delcey, Roland Lindh, Victor Vysotskiy, Per-Åke Malmqvist, et al.
(2013) Journal of Computational Chemistry, 34 p.1937-1948
ArticleA new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.
Victor Vysotskiy, Jonas Boström, Valera Veryazov
(2013) Journal of Computational Chemistry, 34 p.2657-2665
ArticleMOLCAS-a software for multiconfigurational quantum chemistry calculations
Francesco Aquilante, Thomas Bondo Pedersen, Valera Veryazov, Roland Lindh
(2013) Wiley Interdisciplinary Reviews. Computational Molecular Science, 3 p.143-149
ArticleThe preferred conformation of dipeptides in the context of biosynthesis
Robert P. Bywater, Valera Veryazov
(2013) Naturwissenschaften, 100 p.853-859
ArticleThe binatural orbitals of electronic transitions
Per-Åke Malmqvist, Valera Veryazov
(2012) Molecular Physics, 110 p.2455-2464
ArticleHow to Select Active Space for Multiconfigurational Quantum Chemistry?
Valera Veryazov, Per-Åke Malmqvist, Björn Roos
(2011) International Journal of Quantum Chemistry, 111 p.3329-3338
ArticleSoftware News and Update MOLCAS 7: The Next Generation
Francesco Aquilante, Luca De Vico, Nicolas Ferre, Giovanni Ghigo, Per-Åke Malmqvist, et al.
(2010) Journal of Computational Chemistry, 31 p.224-247
Review articleUtilizing high performance computing for chemistry: parallel computational chemistry
Wibe A. de Jong, Eric Bylaska, Niranjan Govind, Curtis L. Janssen, Karol Kowalski, et al.
(2010) Physical Chemistry Chemical Physics, 12 p.6896-6920
ArticleA combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
Xuefeng Wang, Lester Andrews, Roland Lindh, Valera Veryazov, Björn Roos
(2008) The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 112 p.8030-8037
ArticleBond Length and Bond Order in One of the Shortest Cr-Cr Bonds
Giovanni La Macchia, Francesco Aquilante, Valera Veryazov, Björn Roos, Laura Gagliardi
(2008) Inorganic Chemistry, 47 p.11455-11457
ArticleNot Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
Björn Roos, Valera Veryazov, Jeanet Conradie, Peter R. Taylor, Abhik Ghosh
(2008) The Journal of Physical Chemistry Part B, 112 p.14099-14102
ArticleNew Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
Björn Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark, et al.
(2008) The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 112 p.11431-11435
ArticleAb initio characterization of C-5
H. Masso, Valera Veryazov, Per-Åke Malmqvist, Björn Roos, M. L. Senent
(2007) Journal of Chemical Physics, 127
ArticleHydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
Vitaly Kocherbitov, Valera Veryazov, Olle Söderman
(2007) Journal of molecular structure. Theochem, 808 p.111-118
ArticleA theoretical study of singlet low-energy excited states of the benzene dimer
Tomas Rocha-Rinza, Luca De Vico, Valera Veryazov, Björn Roos
(2006) Chemical Physics Letters, 426 p.268-272
ArticleHow accurate is the CASPT2 method?
Zahra Azizi, Björn Roos, Valera Veryazov
(2006) Physical Chemistry Chemical Physics, 8 p.2727-2732
ArticleNew relativistic ANO basis sets for transition metal atoms
Björn Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark
(2005) The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109 p.6575-6579
ArticleNew relativistic ANO basis sets for actinide atoms
Björn Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark
(2005) Chemical Physics Letters, 409 p.295-299
ArticleRelativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
Björn Roos, Valera Veryazov, Per-Olof Widmark
(2004) Theoretical Chemistry Accounts, 111 p.345-351
Article2MOLCAS as a development platform for quantum chemistry software
Valera Veryazov, Per-Olof Widmark, Luis Serrano-Andres, Roland Lindh, Björn Roos
(2004) International Journal of Quantum Chemistry, 100 p.626-635
ArticleMain group atoms and dimers studied with a new relativistic ANO basis set
Björn Roos, Roland Lindh, Per-Åke Malmqvist, Valera Veryazov, Per-Olof Widmark
(2004) The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 108 p.2851-2858
ArticleMolcas programmer’s guide
Jesper Wisborg Krogh, Roland Lindh, Per-Åke Malmqvist, Björn Roos, Valera Veryazov, et al.
(2003)
ReportMolcas: a program package for computational chemistry.
Gunnar Karlström, Roland Lindh, Per-Åke Malmqvist, Björn Roos, Ulf Ryde, et al.
(2003) Computational Materials Science, 28 p.222-239
ArticleLocal characteristics of the electronic structure of molecular systems predicted by the unrestricted Hartree-Fock method
V. A. Veryazov, A. V. Leko, A. I. Panin, R. A. Evarestov
(2000) Russian Journal of Physical Chemistry A, 74 p.24-29
ArticleLocal characteristics of the electronic structure of molecular systems predicted by the unrestricted Hartree-Fock method
V. A. Veryazov, A. V. Leko, A. I. Panin, R. A. Evarestov
(2000) Zhurnal Fizicheskoi Khimii, 74 p.31-36
ArticleLocal characteristics of crystal electronic structure in the Hartree-Fock method
V. A. Veryazov, A. V. Leko, R. A. Évarestov
(1999) Physics of the Solid State, 41 p.1286-1290
ArticleUnrestricted HF Calculations of Crystals with Strongly Correlated d-Electron Subsystem : Chemical Bonding in Ti2O3 Crystal
R. A. Evarestov, A. V. Leko, V. A. Veryazov
(1998) Physica Status Solidi (B) Basic Research, 210 p.R3-R4
LetterHartree-Fock study of the chemical bonding in crystalline titanium oxides : TiO2, Ti2O3, TiO
R. A. Evarestov, A. V. Leko, V. A. Veryazov
(1997) Physica Status Solidi (B) Basic Research, 203 p.R3-R4
LetterInvestigation of the chemical bonding in nickel mixed oxides from electronic structure calculations
J. Choisnet, R. A. Evarestov, I. I. Tupitsyn, V. A. Veryazov
(1996) Journal of Physics and Chemistry of Solids, 57 p.1839-1850
ArticlePhonon and electron states in halogen-fullerene compounds
Yu.E. Kitaev, L.V. Laisheva, M.F. Limonov, R.A. Evarestov, A.V. Leko, et al.
(1996) Molecular Crystals and Liquid Crystals, 7 p.217-220
ArticleTheoretical investigation of the electronic structure and elastic characteristics of diamond
V. A. Veryazov, A. M. Dobrotvorskiǐ, A. V. Leko, R. A. Évarestov
(1996) Physics of the Solid State, 38 p.265-271
ArticleElectronic Structure Investigation of Bulk ZnO and Its (1010) Surface
V. A. Ermoshin, V. A. Veryazov
(1995) Physica Status Solidi (B), 189 p.K49-K53
ArticleLocal characteristics and electronic structure of fullerenes C60n-and fullerites C60Kn (n = 0-4,6)
R. A. Evarestov, D.K. Grigor'ev, Valera Veryazov, A. V. Leko
(1995) Physics of the Solid State, 37 p.1829-1832
ArticleElectronic structure and chemical bonding in Bi2O3
R. A. Evarestov, V. O. Shapovalov, V. A. Veryazov
(1994) Physica Status Solidi (B), 183 p.K15-K17
ArticleQuantum chemical calculation of nickel and copper atomic valencies in crystalline oxides
R. A. Evarestov, I. I. Tupitsin, V. A. Veryazov
(1994) International Journal of Quantum Chemistry, 52 p.295-299
ArticleThe electronic structure of crystalline nickel oxides
R. A. Evarestov, V. A. Veryazov, I. I. Tupitsyn, V. V. Afanasiev
(1994) Journal of Electron Spectroscopy and Related Phenomena, 68 p.555-563
ArticleThe Electronic Structure and the Chemical Bonding in NiO and La2NiO4 Crystals : A Comparison with CuO and La2CuO4
J. Choisnet, R. A. Evarestov, I. I. Tupitsin, V. A. Veryazov
(1993) Physica Status Solidi (B), 179 p.441-451
ArticleElectronic Structure of La2O3 and LaF3 Crystals
R. A. Evarestov, A. V. Leko, I. V. Murin, A. V. Petrov, V. A. Veryazov
(1992) Physica Status Solidi (B), 170 p.145-153
ArticleUse of the cyclic model in the description of local properties of composite crystalline oxides
R. A. Evarestov, Valera Veryazov
(1992) Quantum Mechanical Cluster Calculations in Solid State Studies , p.355-373
Book chapterQuantum-chemical definition of the atomic valence in molecules and crystals
R. A. Evarestov, V. A. Veryazov
(1991) Theoretica Chimica Acta, 81 p.95-103
ArticleThe Electronic Structure of Crystalline Lead Oxides : II. Chemical Bonding in the Crystalline Lead Oxides
R. A. Evarestov, V. A. Veryazov
(1991) Physica Status Solidi (B), 165 p.411-418
ArticleThe Electronic Structure of Crystalline Lead Oxides : I. Crystal Structure and LUC‐CNDO Calculations
R. A. Evarestov, V. A. Veryazov
(1991) Physica Status Solidi (B), 165 p.401-410
ArticleThe Electronic Structure of Copper Oxide Crystalline Compounds : II. Chemical Bonding in Copper–Oxygen Crystals
R. A. Evarestov, V. A. Veryazov
(1990) Physica Status Solidi (B), 158 p.201-212
ArticleThe Electronic Structure of Copper Oxide Crystalline Compounds : I. LUC‐CNDO Approach to the Electronic Structure of Cu2O and CuO Crystals
R. A. Evarestov, V. A. Veryazov
(1990) Physica Status Solidi (B), 157 p.281-291
ArticleApplication of embedded-cluster models in the theory of local centres in graphite
R. A. Evarestov, A. R. Sokolov, A. V. Leko, V. A. Verjazov
(1989) Journal of Physics: Condensed Matter, 1 p.6611-6623
ArticleSimplifying the self-consistent procedure in crystal electronic-structure calculations
R. A. Évarestov, V. A. Veryazov, A. V. Leko
(1988) Journal of Structural Chemistry, 28 p.810-810
Letter