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Publications by Zilvinas Rinkevicius

Peer reviewed

Articles

[1]
K. Ahmadzadeh et al., "Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation," Journal of Physical Chemistry Letters, vol. 15, no. 4, pp. 969-974, 2024.
[4]
T. Fransson et al., "eChem : A Notebook Exploration of Quantum Chemistry," Journal of Chemical Education, vol. 100, no. 4, pp. 1664-1671, 2023.
[5]
Z. Rinkevicius et al., "A polarizable coarse-grained model for metal, metal oxide and composite metal/metal oxide nanoparticles : development and implementation," Physical Chemistry, Chemical Physics - PCCP, vol. 24, no. 45, pp. 27731-27741, 2022.
[6]
Z. Rinkevicius et al., "A polarizable coarse-grained model for metal, metal oxide and composite metal/metal oxide nanoparticles and its applications," Physical Chemistry, Chemical Physics - PCCP, vol. 24, no. 45, pp. 27742-27750, 2022.
[7]
M. Sriubas et al., "Antibacterial Activity of Silver and Gold Particles Formed on Titania Thin Films," Nanomaterials, vol. 12, no. 7, pp. 1190, 2022.
[9]
I. Timofejeva et al., "Finite-Time Stabilization of the Fractional Model of the Driven Dissipative Nonlinear Pendulum," International Journal of Bifurcation and Chaos in Applied Sciences and Engineering, vol. 32, no. 04, 2022.
[11]
S. N. Masys, V. Jonauskas and Z. Rinkevicius, "Electronic g-Tensor Calculations for Dangling Bonds in Nanodiamonds," Journal of Physical Chemistry A, vol. 125, no. 37, pp. 8249-8260, 2021.
[12]
M. Sriubas et al., "Formation of Au nanostructures on the surfaces of annealed TiO2 thin films," Surfaces and interfaces, vol. 25, 2021.
[13]
D. R. Rehn et al., "Gator : A Python-driven program for spectroscopy simulations using correlated wave functions," Wiley Interdisciplinary Reviews. Computational Molecular Science, vol. 11, no. 6, 2021.
[15]
S. Masys, Z. Rinkevicius and J. Tamuliene, "Computational study on the electronic g-tensors of hydrophilic and hydrophobic nanodiamonds interacting with water," Journal of Chemical Physics, vol. 152, no. 14, 2020.
[16]
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.
[17]
V. I. Zakomirnyi et al., "Plasmonic nano-shells : atomistic discrete interactionversusclassic electrodynamics models," Physical Chemistry, Chemical Physics - PCCP, vol. 22, no. 24, pp. 13467-13473, 2020.
[18]
S. Masys, Z. Rinkevicius and J. Tamuliene, "Electronic g-tensors of nanodiamonds : Dependence on the size, shape, and surface functionalization," Journal of Chemical Physics, vol. 151, no. 14, 2019.
[19]
S. Masys, Z. Rinkevicius and J. Tamuliene, "On the magnetic properties of nanodiamonds : Electronic g-tensor calculations," Journal of Chemical Physics, vol. 151, no. 4, 2019.
[20]
S. Duan et al., "Optomagnetic Effect Induced by Magnetized Nanocavity Plasmon," Journal of the American Chemical Society, vol. 141, no. 35, pp. 13795-13798, 2019.
[21]
V. Zakomirnyi et al., "The Extended Discrete Interaction Model : Plasmonic Excitations of Silver Nanoparticles," The Journal of Physical Chemistry C, vol. 123, no. 47, pp. 28867-28880, 2019.
[22]
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.
[23]
[24]
Y. Wang, Z. Rinkevicius and M. S. G. Ahlquist, "Formation of N-oxide in the third oxidation of [Ru-II(tpy)(L)(OH2)](2+)," Chemical Communications, vol. 53, no. 41, pp. 5622-5624, 2017.
[26]
Z. Rinkevicius et al., "Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments," Journal of Chemical Theory and Computation, vol. 12, no. 6, pp. 2661-2667, 2016.
[27]
[28]
M. Chattopadhyaya, N. A. Murugan and Z. Rinkevicius, "Origin of the Absorption Band of Bromophenol Blue in Acidic and Basic pH : Insight from a Combined Molecular Dynamics and TD-DFT/MM Study," Journal of Physical Chemistry A, vol. 120, no. 36, pp. 7175-7182, 2016.
[30]
C. Li et al., "Theoretical study of para-nitro-aniline adsorption on the Au(111) surface," Surface Science, vol. 649, pp. 124-132, 2016.
[32]
Z. Rinkevicius et al., "A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments," Journal of Chemical Theory and Computation, vol. 10, no. 3, pp. 989-1003, 2014.
[34]
X. Li, Z. Rinkevicius and H. Ågren, "Electronic Circular Dichroism of Surface-Adsorbed Molecules by Means of Quantum Mechanics Capacitance Molecular Mechanics," The Journal of Physical Chemistry C, vol. 118, no. 11, pp. 5833-5840, 2014.
[35]
Z. Rinkevicius et al., "Non-linear optical properties of molecules in heterogeneous environments : a quadratic density functional/molecular mechanics response theory," Physical Chemistry, Chemical Physics - PCCP, vol. 16, no. 19, pp. 8981-8989, 2014.
[37]
K. Aidas et al., "The Dalton quantum chemistry program system," Wiley Interdisciplinary Reviews. Computational Molecular Science, vol. 4, no. 3, pp. 269-284, 2014.
[38]
X. Li, Z. Rinkevicius and H. Ågren, "Two-Photon Absorption of Metal-Assisted Chromophores," Journal of Chemical Theory and Computation, vol. 10, no. 12, pp. 5630-5639, 2014.
[39]
M. Natarajan Arul et al., "Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe," Journal of Physical Chemistry Letters, vol. 4, no. 1, pp. 70-77, 2013.
[40]
M. Natarajan Arul et al., "Association dynamics and linear and nonlinear optical properties of an N-acetylaladanamide probe in a POPC membrane," Journal of the American Chemical Society, vol. 135, no. 36, pp. 13590-13597, 2013.
[41]
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.
[42]
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.
[43]
X. Chen et al., "Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic pi radicals," Journal of Chemical Physics, vol. 138, no. 5, pp. 054310, 2013.
[44]
B. Frecus, Z. Rinkevicius and H. Ågren, "π –stacking effects on the EPR parameters of a prototypical DNA spin label," Physical Chemistry, Chemical Physics - PCCP, vol. 15, no. 25, pp. 10466-10471, 2013.
[45]
J. A. Rosal Sandberg and Z. Rinkevicius, "An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions," Journal of Chemical Physics, vol. 137, no. 23, pp. 234105, 2012.
[47]
M. Natarajan Arul et al., "Color modeling of protein optical probes," Physical Chemistry, Chemical Physics - PCCP, vol. 14, no. 3, pp. 1107-1112, 2012.
[48]
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.
[49]
M. Natarajan Arul et al., "NMR Spin-Spin Coupling Constants in Polymethine Dyes as Polarity Indicators," Chemistry - A European Journal, vol. 18, no. 37, pp. 11677-11684, 2012.
[50]
[51]
D. L. Silva et al., "The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution," Journal of Physical Chemistry B, vol. 116, no. 28, pp. 8169-8181, 2012.
[52]
X. Chen et al., "Theoretical studies on the mechanism of α-santonin photo-induced rearrangement," ChemPhysChem, vol. 13, no. 1, pp. 353-362, 2012.
[54]
M. Natarajan Arul et al., "Demystifying the solvatochromic reversal in Brooker's merocyanine dye," Physical Chemistry, Chemical Physics - PCCP, vol. 13, no. 4, pp. 1290-1292, 2011.
[55]
Z. Rinkevicius et al., "Density Functional Restricted-Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution," Journal of Chemical Theory and Computation, vol. 7, no. 10, pp. 3261-3271, 2011.
[56]
Z. Rinkevicius et al., "Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules," Journal of Physical Chemistry B, vol. 115, no. 15, pp. 4350-4358, 2011.
[57]
N. A. Murugan et al., "Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution," Physical Chemistry, Chemical Physics - PCCP, vol. 13, no. 27, pp. 12506-12516, 2011.
[58]
Y.-P. Sun et al., "Internal symmetry and selection rules in resonant inelastic soft x-ray scattering," Journal of Physics B : Atomic, Molecular and Optical Physics, vol. 44, no. 16, pp. 161002, 2011.
[59]
M. Natarajan Arul, Z. Rinkevicius and H. Ågren, "Modeling Solvatochromism of Nile Red in Water," International Journal of Quantum Chemistry, vol. 111, no. 7-8, pp. 1521-1530, 2011.
[60]
X. Chen et al., "Role of the 3(ππ*) state in photolysis of lumisantonin : insight from ab initio studies," Journal of Physical Chemistry A, vol. 115, no. 26, pp. 7815-7822, 2011.
[61]
A. Pietzsch et al., "Spatial Quantum Beats in Vibrational Resonant Inelastic Soft X-Ray Scattering at Dissociating States in Oxygen," Physical Review Letters, vol. 106, pp. 153004-153008, 2011.
[62]
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.
[63]
X. Chen et al., "Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules," Physical Chemistry, Chemical Physics - PCCP, vol. 13, no. 2, pp. 696-707, 2011.
[64]
M. Natarajan Arul et al., "Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship," Proceedings of the National Academy of Sciences of the United States of America, vol. 107, no. 38, pp. 16453-16458, 2010.
[65]
M. Natarajan Arul et al., "Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Nonpolar Solvents Using Hybrid QM/MM Techniques," Journal of Physical Chemistry B, vol. 114, no. 42, pp. 13349-13357, 2010.
[66]
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.
[67]
Z. Rinkevicius et al., "Novel Pathways for Enhancing Nonlinearity of Organics Utilizing Metal Clusters," Journal of Physical Chemistry A, vol. 114, no. 28, pp. 7590-7594, 2010.
[69]
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.
[70]
Z. Rinkevicius and H. Ågren, "Spin-flip time dependent density functional theory for singlet-triplet splittings in sigma,sigma-biradicals," Chemical Physics Letters, vol. 491, no. 4-6, pp. 132-135, 2010.
[71]
Y.-P. Sun et al., "Two-photon-induced x-ray emission in neon atoms," Physical Review A. Atomic, Molecular, and Optical Physics, vol. 82, no. 4, pp. 043430, 2010.
[72]
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.
[73]
P. C. Jha, Z. Rinkevicius and H. Ågren, "Modeling two photon absorption cross sections of open-shell systems," Journal of Chemical Physics, vol. 130, no. 1, 2009.
[74]
X. Li et al., "Paramagnetic Perturbation of the F-19 NMR Chemical Shift in Fluorinated Cysteine by O-2 : A Theoretical Study," Journal of Physical Chemistry B, vol. 113, no. 31, pp. 10916-10922, 2009.
[75]
M. Natarajan Arul, Z. Rinkevicius and H. Ågren, "Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue : A Car-Parrinello Molecular Dynamics Investigation," Journal of Physical Chemistry A, vol. 113, no. 17, pp. 4833-4839, 2009.
[76]
P. C. Jha, Z. Rinkevicius and H. Ågren, "Spin Multiplicity Dependence of Nonlinear Optical Properties," ChemPhysChem, vol. 10, no. 5, pp. 817-823, 2009.
[77]
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.
[78]
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.
[79]
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.
[80]
[81]
J.-C. Liu et al., "Resonant inelastic X-ray Raman scattering induced by Rabi flopping of core holes," Chemical Physics Letters, vol. 453, no. 1-3, pp. 117-121, 2008.
[82]
P. C. Jha et al., "Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory," Physical Chemistry, Chemical Physics - PCCP, vol. 10, no. 19, pp. 2715-2721, 2008.
[83]
J.-C. Liu et al., "Symmetry-forbidden x-ray Raman scattering induced by a strong infrared-laser field," Physical Review A. Atomic, Molecular, and Optical Physics, vol. 77, no. 4, pp. 043405, 2008.
[84]
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.
[85]
J. Tamuliene, Z. Rinkevicius and A. Tamulis, "Investigations of neutral radical molecules suitable for quantum information processing," Lithuanian Journal of Physics, vol. 47, no. 2, pp. 137-142, 2007.
[86]
S. Gavrilyuk et al., "Many-photon dynamics of photobleaching," Journal of Physical Chemistry A, vol. 111, pp. 11961-11975, 2007.
[87]
K. J. de Almeida et al., "Modeling of EPR parameters of copper(II) aqua complexes," Chemical Physics, vol. 332, no. 2-3, pp. 176-187, 2007.
[88]
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.
[89]
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.
[90]
E. Rudberg et al., "Heisenberg Exchange in Dinuclear Manganese Complexes : A Density Functional Theory Study," Journal of Chemical Theory and Computation, vol. 2, no. 4, pp. 981-989, 2006.
[91]
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.
[92]
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.
[93]
P. Cronstrand et al., "Time-dependent density-functional theory calculations of triplet-triplet absorption," Journal of Chemical Physics, vol. 122, no. 22, 2005.
[94]
L. Frediani, Z. Rinkevicius and H. Ågren, "Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model," Journal of Chemical Physics, vol. 122, no. 24, 2005.
[95]
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.
[96]
L. Telyatnyk et al., "Electronic g-tensors of solvated molecules using the polarizable continuum model," Journal of Chemical Physics, vol. 121, pp. 5051, 2004.
[97]
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.
[98]
Z. Rinkevicius et al., "Calculations of nuclear magnetic shielding in paramagnetic molecules," Journal of Chemical Physics, vol. 118, no. 6, pp. 2550-2561, 2003.
[99]
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.
[100]
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.
[101]
A. Tamulis et al., "Quantum mechanical studies of intensity in electronic spectra of fluorescein dianion and monoanion forms," Structural Chemistry, vol. 14, no. 6, pp. 643-648, 2003.
[102]
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.
[103]
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.
[104]
G. P. Berman et al., "Single-spin measurements for quantum computation using magnetic resonance force microscopy," Superlattices and Microstructures, vol. 34, no. 06-mar, pp. 509-511, 2003.
[105]
K. M. Neyman et al., "Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals : relativistic density functional investigation," International Journal of Quantum Chemistry, vol. 90, no. 05-apr, pp. 1404-1413, 2002.

Conference papers

[106]
S. Hariharaputran, M. Natarajan Arul and Z. Rinkevicius, "Multiscale modeling and analysis of lipid membranes interaction with antibiotics : A case study on gram-negative bacteria," in Medical Physics in the Baltic States, 2019, pp. 102-104.

Non-peer reviewed

Articles

[108]
Z. Rinkevicius et al., "Polarizable coarse grain force field for metallic systems : A discrete interacting multipole model," Abstracts of Papers of the American Chemical Society, vol. 257, 2019.
[109]
Z. Rinkevicius, "Quantum chemistry on Intel Xeon Phi processors : Opportunities and challenges," Abstracts of Papers of the American Chemical Society, vol. 255, 2018.
[110]
Z. Rinkevicius and R. Bast, "Quantum chemistry on a heterogeneous computer system : Accelerating the Kohn-Sham method for hybrid CPU/GPGPU and CPU/Intel MIC platforms," Abstracts of Papers of the American Chemical Society, vol. 248, 2014.

Books

[111]
T. Fransson et al., Computational Chemistry from Laptop to HPC : A notebook exploration of quantum chemistry. 1st ed. Stockholm : KTH Royal Institute of Technology, 2022.

Other

[116]
[117]
Y.-P. Sun et al., "Hidden symmetry in molecular oxygen," (Manuscript).
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