## Contact

**KTH Royal Institute of Technology**

*SE-100 44 Stockholm Sweden +46 8 790 60 00*

[1]

M. Sriubas *et al.*, "Antibacterial Activity of Silver and Gold Particles Formed on Titania Thin Films," *Nanomaterials*, vol. 12, no. 7, pp. 1190, 2022.

[2]

K. Ahmadzadeh *et al.*, "Efficient Kohn-Sham density-functional theory implementation of isotropic spectroscopic observables associated with quadratic response functions," *Electronic Structure*, vol. 4, no. 4, 2022.

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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.

[4]

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.

[5]

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.

[6]

M. Sriubas *et al.*, "Formation of Au nanostructures on the surfaces of annealed TiO2 thin films," *Surfaces and interfaces*, vol. 25, 2021.

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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.

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M. Brand *et al.*, "Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations," *Journal of Chemical Physics*, vol. 154, no. 7, 2021.

[9]

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.

[10]

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.

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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.

[12]

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.

[13]

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.

[14]

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.

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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.

[16]

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.

[17]

R. Marcos *et al.*, "Mechanistic Studies on NaHCO3 Hydrogenation and HCOOH Dehydrogenation Reactions Catalysed by a Fe-II Linear Tetraphosphine Complex," *Chemistry - A European Journal*, vol. 24, no. 20, pp. 5366-5372, 2018.

[18]

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.

[19]

Q. Daniel *et al.*, "Rearranging from 6-to 7-coordination initiates the catalytic activity : An EPR study on a Ru-bda water oxidation catalyst," *Coordination chemistry reviews*, vol. 346, pp. 206-215, 2017.

[20]

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.

[21]

X. Li *et al.*, "Optical Properties of Gold Nanoclusters Functionalized with a Small Organic Compound : Modeling by an Integrated Quantum-Classical Approach," *Journal of Chemical Theory and Computation*, vol. 12, no. 7, pp. 3325-3339, 2016.

[22]

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.

[23]

T. Loytynoja *et al.*, "Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface," *Journal of Chemical Physics*, vol. 145, no. 2, 2016.

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C. Li *et al.*, "Theoretical study of para-nitro-aniline adsorption on the Au(111) surface," *Surface Science*, vol. 649, pp. 124-132, 2016.

[25]

R. Zalesny *et al.*, "Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution : A Case Study of Heterocyclic Ketoimine Difluoroborates," *Journal of Physical Chemistry A*, vol. 119, no. 21, pp. 5145-5152, 2015.

[26]

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.

[27]

J. Li, Z. Rinkevicius and Z. Cao, "A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin," *Journal of Chemical Physics*, vol. 141, no. 1, pp. 014306, 2014.

[28]

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.

[29]

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.

[30]

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.

[31]

K. Aidas *et al.*, "The Dalton quantum chemistry program system," *Wiley Interdisciplinary Reviews. Computational Molecular Science*, vol. 4, no. 3, pp. 269-284, 2014.

[32]

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.

[33]

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.

[34]

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.

[35]

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.

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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.

[37]

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.

[38]

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.

[39]

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.

[40]

X. Li *et al.*, "Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins : Insight from Atomistic Simulations and First-Principles Calculations," *Journal of Chemical Theory and Computation*, vol. 8, no. 11, pp. 4766-4774, 2012.

[41]

M. Natarajan Arul *et al.*, "Color modeling of protein optical probes," *Physical Chemistry, Chemical Physics - PCCP*, vol. 14, no. 3, pp. 1107-1112, 2012.

[42]

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.

[43]

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.

[44]

X. Chen *et al.*, "Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin," *Chemical Physics*, vol. 405, pp. 40-45, 2012.

[45]

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.

[46]

X. Chen *et al.*, "Theoretical studies on the mechanism of α-santonin photo-induced rearrangement," *ChemPhysChem*, vol. 13, no. 1, pp. 353-362, 2012.

[47]

M. Linares *et al.*, "Complex Polarization Propagator Approach in the Restricted Open-Shell, Self-Consistent Field Approximation: The Near K-Edge X-ray Absorption Fine Structure Spectra of Allyl and Copper Phthalocyanine," *Journal of Physical Chemistry B*, vol. 115, no. 18, pp. 5096-5102, 2011.

[48]

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.

[49]

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.

[50]

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.

[51]

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.

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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.

[53]

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.

[54]

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.

[55]

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.

[56]

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.

[57]

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.

[58]

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.

[59]

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.

[60]

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.

[61]

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.

[62]

M. Natarajan Arul *et al.*, "Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach," *Journal of Chemical Physics*, vol. 132, no. 23, pp. 234508, 2010.

[63]

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.

[64]

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.

[65]

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.

[66]

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.

[67]

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.

[68]

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.

[69]

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.

[70]

P. C. Jha, Z. Rinkevicius and H. Ågren, "Spin Multiplicity Dependence of Nonlinear Optical Properties," *ChemPhysChem*, vol. 10, no. 5, pp. 817-823, 2009.

[71]

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.

[72]

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.

[73]

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.

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X. Li *et al.*, "Nuclear magnetic shielding of the Cd-113(II) ion in aqua solution : A combined molecular dynamics/density functional theory study," *Journal of Physical Chemistry B*, vol. 112, no. 36, pp. 11347-11352, 2008.

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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.

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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.

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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.

[78]

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.

[79]

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.

[80]

S. Gavrilyuk *et al.*, "Many-photon dynamics of photobleaching," *Journal of Physical Chemistry A*, vol. 111, pp. 11961-11975, 2007.

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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.

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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.

[83]

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.

[84]

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.

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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.

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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.

[87]

P. Cronstrand *et al.*, "Time-dependent density-functional theory calculations of triplet-triplet absorption," *Journal of Chemical Physics*, vol. 122, no. 22, 2005.

[88]

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.

[89]

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.

[90]

L. Telyatnyk *et al.*, "Electronic g-tensors of solvated molecules using the polarizable continuum model," *Journal of Chemical Physics*, vol. 121, pp. 5051, 2004.

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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.

[92]

Z. Rinkevicius *et al.*, "Calculations of nuclear magnetic shielding in paramagnetic molecules," *Journal of Chemical Physics*, vol. 118, no. 6, pp. 2550-2561, 2003.

[93]

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.

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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.

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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.

[96]

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.

[97]

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.

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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.

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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.

[100]

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.

[101]

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.

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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.

[103]

Z. Rinkevicius, "Quantum chemistry on Intel Xeon Phi processors : Opportunities and challenges," *Abstracts of Papers of the American Chemical Society*, vol. 255, 2018.

[104]

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.

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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.

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[107]

F. Ying, O. Vahtras and Z. Rinkevicius, "An analytical valence bond Hessian, by means of second quantization in biorthonormal basis sets," (Manuscript).

[108]

L. Telyatnyk *et al.*, "Density functional theory for spin Hamiltonian parameters of azurin : ERP parameters," (Manuscript).

[109]

C. Oprea *et al.*, "Density functional theory for spin Hamiltonian parameters of azurin : Part I. EPR parameters," (Manuscript).

[110]

J. A. Rosal Sandberg, Z. Rinkevicius and H. Ågren, "Efficient time dependent density functional theory calculations using general contraction basis sets," (Manuscript).

[111]

[112]

J. A. Rosal Sandberg and Z. Rinkevicius, "New recurrence relations for analytic evaluationof two-electron repulsion integrals over highly contracted gaussian-type orbitals," (Manuscript).

[113]

V. Zakomirnyi *et al.*, "Plasmonic nano-bubbles : atomistic discrete interaction versus classic electrodynamics models," (Manuscript).

[114]

C. Oprea *et al.*, "Relativistic nuclear shielding obtained by linear and quadratic density functional response theory," (Manuscript).

[115]

C. Oprea *et al.*, "Relativistic nuclear shieldings obtained by linear and quadratic density functional response theory," (Manuscript).

[116]

C. I. Oprea *et al.*, "Relativistic nuclear shieldings with linear and quadratic density functional response theory," (Manuscript).

[117]

Z. Rinkevicius *et al.*, "Restricted density functional linear response theory : application to electronic g-tensor calculations," (Manuscript).

[118]

X. Chen *et al.*, "Restricted-unrestricted density functional theory for hyperfine coupling constants : vanadium complexes," (Manuscript).

[119]

X. Chen *et al.*, "Theoretical studies on reaction of cofactor-free enzyme with triplet oxygen molecule," (Manuscript).

[120]

K. J. de Almeida *et al.*, "Theoretical study of specific solvent effects on the optical and magnetic properties of copper(II) acetylacetonate," (Manuscript).

[121]

X. Chen *et al.*, "Vibrationally induced carbon hyperfine coupling constants: a reinterpretation of the McConnell relation," (Manuscript).

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