Publications by Olav Vahtras
Peer reviewed
Articles
[1]
K. Ahmadzadeh et al., "Efficient implementation of isotropic cubic response functions for two-photon absorption cross sections within the self-consistent field approximation," Journal of Chemical Physics, vol. 154, no. 2, 2021.
[2]
J. M. H. Olsen et al., "Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems," Journal of Chemical Physics, vol. 152, no. 21, 2020.
[3]
H. Ågren, I. Harczuk and O. Vahtras, "Decomposition of molecular properties," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 5, pp. 2251-2270, 2019.
[4]
Z. Rinkevicius et al., "VeloxChem : A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments," Wiley Interdisciplinary Reviews. Computational Molecular Science, 2019.
[5]
M. S. Nørby et al., "Assessing frequency-dependent site polarisabilities in linear response polarisable embedding," Molecular Physics, vol. 115, pp. 39-47, 2017.
[6]
I. Harczuk et al., "Local decomposition of imaginary polarizabilities and dispersion coefficients," Physical Chemistry, Chemical Physics - PCCP, vol. 19, no. 30, pp. 20241-20250, 2017.
[7]
T. Löytynoja et al., "Quantum-classical calculations of X-ray photoelectron spectra of polymers-Polymethyl methacrylate revisited," Journal of Chemical Physics, vol. 146, no. 12, 2017.
[8]
S. Zagorodskikh et al., "An experimental and theoretical study of core-valence double ionisation of acetaldehyde (ethanal)," Physical Chemistry, Chemical Physics - PCCP, vol. 18, no. 4, pp. 2535-2547, 2016.
[9]
I. Harczuk, O. Vahtras and H. Ågren, "First Hyperpolarizability of Collagen Using the Point Dipole Approximation," Journal of Physical Chemistry Letters, vol. 7, no. 11, pp. 2132-2138, 2016.
[10]
I. Harczuk, O. Vahtras and H. Ågren, "Hyperpolarizabilities of extended molecular mechanical systems," Physical Chemistry, Chemical Physics - PCCP, vol. 18, no. 12, pp. 8710-8722, 2016.
[11]
I. Harczuk, O. Vahtras and H. Ågren, "Modeling Rayleigh Scattering of Aerosol Particles," Journal of Physical Chemistry B, vol. 120, no. 18, pp. 4296-4301, 2016.
[12]
I. Harczuk, O. Vahtras and H. Ågren, "Frequency-dependent force fields for QMMM calculations," Physical Chemistry, Chemical Physics - PCCP, vol. 17, no. 12, pp. 7800-7812, 2015.
[13]
T. Löytynoja et al., "Quantum Mechanics/Molecular Mechanics Modeling of Photoelectron Spectra : The Carbon 1s Core-Electron Binding Energies of Ethanol-Water Solutions," Journal of Physical Chemistry B, vol. 118, no. 46, pp. 13217-13225, 2014.
[14]
I. Harczuk et al., "Studies of pH-Sensitive Optical Properties of the deGFP1 Green Fluorescent Protein Using a Unique Polarizable Force Field," Journal of Chemical Theory and Computation, vol. 10, no. 8, pp. 3492-3502, 2014.
[15]
K. Aidas et al., "The Dalton quantum chemistry program system," Wiley Interdisciplinary Reviews. Computational Molecular Science, vol. 4, no. 3, pp. 269-284, 2014.
[16]
B. Frecus et al., "EPR spin Hamiltonian parameters of encapsulated spin-labels : impact of the hydrogen bonding topology," Physical Chemistry, Chemical Physics - PCCP, vol. 15, no. 7, pp. 2427-2434, 2013.
[17]
J. Niskanen et al., "Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution," Physical Chemistry, Chemical Physics - PCCP, vol. 15, no. 1, pp. 244-254, 2013.
[18]
X. Aguilar et al., "Scalability analysis of Dalton, a molecular structure program," Future generations computer systems, vol. 29, no. 8, pp. 2197-2204, 2013.
[19]
Z. Rinkevicius et al., "Encapsulation Influence on EPR Parameters of Spin-Labels : 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril," Journal of Chemical Theory and Computation, vol. 8, no. 1, pp. 257-263, 2012.
[20]
X. Chen et al., "Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin," Chemical Physics, vol. 405, pp. 40-45, 2012.
[21]
J. Niskanen et al., "Symmetry breaking in core-valence double photoionization of SO2," Physical Review A. Atomic, Molecular, and Optical Physics, vol. 85, no. 2, pp. 023408, 2012.
[22]
K. J. de Almeida et al., "Theoretical insights into the visible near-infrared absorption spectra of Bis(hexafluoroacetylacetonate) copper(II) in pyridine," International Journal of Quantum Chemistry, vol. 112, no. 13, pp. 2571-2577, 2012.
[23]
A. Rizzo and O. Vahtras, "Ab initio study of excited state electronic circular dichroism. Two prototype cases : Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol)," Journal of Chemical Physics, vol. 134, no. 24, 2011.
[24]
S. S. R. R. Perumal et al., "Spin-spin coupling in (3)b(2) state of oxyallyl - A comparative study with trimethylenemethane," Computational and Theoretical Chemistry, vol. 963, no. 1, pp. 51-54, 2011.
[25]
K. J. de Almeida et al., "Theoretical Study of Specific Solvent Effects on the Optical and Magnetic Properties of Copper(II) Acetylacetonate," Journal of Physical Chemistry A, vol. 115, no. 8, pp. 1331-1339, 2011.
[26]
J. Niskanen et al., "Experimental and theoretical study of core-valence double photoionization of OCS," Physical Review A. Atomic, Molecular, and Optical Physics, vol. 82, no. 4, pp. 043436, 2010.
[27]
K. J. de Almeida et al., "Modelling the visible absorption spectra of copper(II) acetylacetonate by density functional theory," Chemical Physics Letters, vol. 492, no. 1-3, pp. 14-18, 2010.
[28]
Z. Rinkevicius, O. Vahtras and H. Ågren, "Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character," Journal of Chemical Physics, vol. 133, no. 11, pp. 114104, 2010.
[29]
K. J. de Almeida et al., "Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes," Physical Chemistry, Chemical Physics - PCCP, vol. 11, no. 3, pp. 508-519, 2009.
[30]
G. Tu et al., "Core electron chemical shifts of hydrogen-bonded structures," Chemical Physics Letters, vol. 468, no. 4-6, pp. 294-298, 2009.
[31]
Z. Rinkevicius, O. Vahtras and H. Ågren, "Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections," Journal of Molecular Structure : THEOCHEM, vol. 914, no. 1-3, pp. 50-59, 2009.
[32]
Z. Rinkevicius et al., "Degenerate perturbation theory for electronic g tensors : leading-order relativistic effects," Journal of Chemical Theory and Computation, vol. 4, no. 11, pp. 1810-1828, 2008.
[33]
Z. Rinkevicius, K. J. de Almeida and O. Vahtras, "Density functional restricted-unrestricted approach for nonlinear properties : Application to electron paramagnetic resonance parameters of square planar copper complexes," Journal of Chemical Physics, vol. 129, no. 6, pp. 064109-1-064109-17, 2008.
[34]
G. Tu et al., "Core ionization potentials from self-interaction corrected Kohn-Sham Orbital energies," Journal of Chemical Physics, vol. 127, no. 17, pp. 174110, 2007.
[35]
O. Vahtras and Z. Rinkevicius, "General excitations in time-dependent density functional theory," Journal of Chemical Physics, vol. 126, no. 11, pp. 114101-11, 2007.
[36]
G. Tu et al., "Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra," Physical Review A. Atomic, Molecular, and Optical Physics, vol. 76, no. 2, pp. 022506, 2007.
[37]
Z. Rinkevicius et al., "Time-dependent density functional theory for non-linear properties of open-shell systems," Journal of Chemical Physics, vol. 127, no. 11, pp. 114101, 2007.
[38]
C. I. Oprea et al., "Time-dependent density functional theory with the generalized restricted-unrestricted approach," Journal of Chemical Physics, vol. 124, no. 17, pp. 174103, 2006.
[39]
P. Salek et al., "A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities," Molecular Physics, vol. 103, no. 2-3, pp. 439-450, 2005.
[40]
B. Jansik et al., "Cubic response functions in time-dependent density functional theory," Journal of Chemical Physics, vol. 122, no. 5, 2005.
[41]
C. I. Oprea et al., "Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections," Journal of Chemical Physics, vol. 123, no. 1, pp. 014101-1-014101-10, 2005.
[42]
Z. Rinkevicius et al., "Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach," Journal of Chemical Physics, vol. 121, no. 16, pp. 7614-7623, 2004.
[43]
L. Telyatnyk et al., "Electronic g-tensors of solvated molecules using the polarizable continuum model," Journal of Chemical Physics, vol. 121, pp. 5051, 2004.
[44]
L. Telyatnyk et al., "Influence of hydrogen bonding in the paramagnetic NMR shieldings of nitronylnitroxide derivative molecules," Journal of Physical Chemistry B, vol. 108, no. 4, pp. 1197-1206, 2004.
[45]
B. Minaev et al., "Singlet-triplet transitions in three-atomic molecules studied by time-dependent MCSCF and density functional theory," Molecular Physics, vol. 102, no. 13, pp. 1391-1406, 2004.
[46]
B. Minaev et al., "Solvent effects on optically detected magnetic resonance in triplet spin labels," Theoretical Chemistry accounts, vol. 111, no. 2-6, pp. 168-175, 2004.
[47]
O. Loboda et al., "Ab initio calculations of zero-field splitting parameters in linear polyacenes," Chemical Physics, vol. 286, no. 1, pp. 127-137, 2003.
[48]
O. Loboda et al., "Ab initio study of nonhomogeneous broadening of the zero-field splitting of triplet guest molecules in diluted glasses," Journal of Chemical Physics, vol. 119, no. 6, pp. 3120-3129, 2003.
[49]
O. Rubio Pons et al., "CASSCF calculations of triplet-state properties : Applications to benzene derivatives," Molecular Physics, vol. 101, no. 13, pp. 2103-2114, 2003.
[50]
Z. Rinkevicius et al., "Calculations of nuclear magnetic shielding in paramagnetic molecules," Journal of Chemical Physics, vol. 118, no. 6, pp. 2550-2561, 2003.
[51]
P. Salek et al., "Calculations of two-photon absorption cross sections by means of density-functional theory," Chemical Physics Letters, vol. 374, no. 06-maj, pp. 446-452, 2003.
[52]
I. Tunell et al., "Density functional theory of nonlinear triplet response properties with applications to phosphorescence," Journal of Chemical Physics, vol. 119, no. 21, pp. 11024-11034, 2003.
[53]
B. Minaev et al., "Fine and hyperfine structure in three low-lying (3)Sigma(+) states of molecular hydrogen," Molecular Physics, vol. 101, no. 15, pp. 2335-2346, 2003.
[54]
Z. Rinkevicius et al., "Restricted density functional theory of linear time-dependent properties in open-shell molecules," Journal of Chemical Physics, vol. 119, no. 1, pp. 34-46, 2003.
[55]
Z. Rinkevicius et al., "Restricted density-functional linear response theory calculations of electronic g-tensors," Journal of Chemical Physics, vol. 119, no. 20, pp. 10489-10496, 2003.
[56]
A. Rizzo et al., "Sternheimer shieldings and EFG polarizabilities : a density-functional theory study," Chemical Physics Letters, vol. 372, no. 04-mar, pp. 377-385, 2003.
[57]
O. Vahtras et al., "Ab initio calculations of zero-field splitting parameters," Chemical Physics, vol. 279, no. 03-feb, pp. 133-142, 2002.
[58]
P. Salek et al., "Density-functional theory of linear and nonlinear time-dependent molecular properties," Journal of Chemical Physics, vol. 117, no. 21, pp. 9630-9645, 2002.
[59]
O. Vahtras, M. Engström and B. Schimmelpfennig, "Electronic g-tensors obtained with the mean-field spin-orbit Hamiltonian," Chemical Physics Letters, vol. 351, no. 06-maj, pp. 424-430, 2002.
[60]
K. Kaznacheyev et al., "Innershell absorption Spectroscopy of amino acids," Journal of Physical Chemistry A, vol. 106, no. 13, pp. 3153-3168, 2002.
[61]
B. Minaev et al., "Physical properties and spectra of IO, IO- and HOI studied by ab initio methods," Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, vol. 58, no. 5, pp. 1039-1053, 2002.
[62]
M. Engström, R. Owenius and O. Vahtras, "Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label," Chemical Physics Letters, vol. 338, no. 06-apr, pp. 407-413, 2001.
[63]
V. Carravetta et al., "Ab initio calculations of molecular resonant photoemission spectra," Journal of Chemical Physics, vol. 113, no. 18, pp. 7790-7798, 2000.
[64]
M. Engstrom et al., "Hydrogen bonding to tyrosyl radical analyzed by ab initio g-tensor calculations," Journal of Physical Chemistry A, vol. 104, no. 21, pp. 5149-5153, 2000.
[65]
M. Engstrom, O. Vahtras and H. Ågren, "MCSCF and DFT calculations of EPR parameters of sulfur centered radicals," Chemical Physics Letters, vol. 328, no. 06-apr, pp. 483-491, 2000.
Conference papers
[66]
X. Aguilar et al., "Scaling Dalton, a molecular electronic structure program," in Seventh International Conference on e-Science, e-Science 2011, 5-8 December 2011, Stockholm, Sweden, 2011, pp. 256-262.
[67]
Z. Rinkevicius, L. Telyatnyk and O. Vahtras, "Restricted density functional response theory for open-shell systems," in ADVANCES IN QUANTUM CHEMISTRY, VOL 50 : Book Series: ADVANCES IN QUANTUM CHEMISTRY, 2005, pp. 271-288.
Chapters in books
[68]
D. Jonsson et al., "Kohn–Sham Time-Dependent Density Functional Theory with Applications to Linear and Nonlinear Properties," in Nonlinear optical properties of matter : From molecules to condensed phases, Manthos G. Papadopoulos, Andrzej J. Sadlej, Jerzy Leszczynski. Ed., : Springer Netherlands, 2006, pp. 151-209.
Non-peer reviewed
Articles
[69]
Z. Rinkevicius et al., "New and efficient Python/C plus plus modular library for real and complex response functions at the level of Kohn-Sham density functional theory," Abstracts of Papers of the American Chemical Society, vol. 257, 2019.
Other
[70]
[71]
F. Ying, O. Vahtras and Z. Rinkevicius, "An analytical valence bond Hessian, by means of second quantization in biorthonormal basis sets," (Manuscript).
[72]
C. Oprea et al., "Density functional theory for spin Hamiltonian parameters of azurin : Part I. EPR parameters," (Manuscript).
[73]
L. Telyatnyk et al., "Density functional theory for spin Hamiltonian parameters of azurin : ERP parameters," (Manuscript).
[74]
I. Harczuk, O. Vahtras and H. Ågren, "First hyperpolarizability of collagen using the point dipole approximation," (Manuscript).
[75]
T. Löytynoja et al., "Quantum-classical calculations of X-ray photoelectron spectra of polymers –polymethyl methacrylate revisited," (Manuscript).
[76]
C. Oprea et al., "Relativistic nuclear shielding obtained by linear and quadratic density functional response theory," (Manuscript).
[77]
C. Oprea et al., "Relativistic nuclear shieldings obtained by linear and quadratic density functional response theory," (Manuscript).
[78]
C. I. Oprea et al., "Relativistic nuclear shieldings with linear and quadratic density functional response theory," (Manuscript).
[79]
Z. Rinkevicius et al., "Restricted density functional linear response theory : application to electronic g-tensor calculations," (Manuscript).
[80]
X. Chen et al., "Restricted-unrestricted density functional theory for hyperfine coupling constants : vanadium complexes," (Manuscript).
[81]
X. Chen et al., "Theoretical studies on reaction of cofactor-free enzyme with triplet oxygen molecule," (Manuscript).
[82]
K. J. de Almeida et al., "Theoretical study of specific solvent effects on the optical and magnetic properties of copper(II) acetylacetonate," (Manuscript).
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