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J. Stare · SciRah

Researcher profile · Semantic Scholar

J. Stare

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J. Stare — researcher profile on SciRah

h-index: 21
Works: 91
Citations: 1,286

Most-cited papers

Probing electrochemical reactions in organic cathode materials via in operando infrared spectroscopy
Alen Vižintin, J. Bitenc, Anja Kopač Lautar, Klemen Pirnat +4 more
2018Nature Communications111 citations Open access
Semantic Scholar
How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step
Alja Prah, Miha Purg, J. Stare, R. Vianello +1 more
2020Journal of Physical Chemistry B67 citations Open access
Semantic Scholar
Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study.
J. Stare, J. Panek, J. Eckert, J. Grdadolnik +2 more
2008Journal of Physical Chemistry A66 citations
Semantic Scholar
Fourier Grid Hamiltonian method for solving the vibrational Schrödinger equation in internal coordinates: Theory and test applications
J. Stare, G. G. Balint-Kurti
200355 citations
Semantic Scholar
Car-Parrinello simulation of the vibrational spectrum of a medium strong hydrogen bond by two-dimensional quantization of the nuclear motion: application to 2-hydroxy-5-nitrobenzamide.
Mateusz Z. Brela, J. Stare, Gordana Pirc, M. Sollner-Dolenc +3 more
2012Journal of Physical Chemistry B53 citations Open access
Semantic Scholar
Hydrogen bond dynamics of histamine monocation in aqueous solution: Car-Parrinello molecular dynamics and vibrational spectroscopy study.
J. Stare, J. Mavri, J. Grdadolnik, J. Zidar +2 more
2011Journal of Physical Chemistry B53 citations
Semantic Scholar
Electrostatics as the Driving Force Behind the Catalytic Function of the Monoamine Oxidase A Enzyme Confirmed by Quantum Computations
Alja Prah, Eric Frančišković, J. Mavri, J. Stare
2019ACS Catalysis44 citations Open access
Semantic Scholar
Identification of hydrogen bond modes in polarized Raman spectra of single crystals of α-oxalic acid dihydrate: Polarized Raman spectra of single crystals of α-oxalic acid dihydrate
V. Mohaček-Grošev, J. Grdadolnik, J. Stare, D. Hadzi
200942 citations
Semantic Scholar
Numerical solving of the vibrational time-independent Schrödinger equation in one and two dimensions using the variational method
J. Stare, J. Mavri
200237 citations
Semantic Scholar
Mechanistic Aspects of Propene Epoxidation by Hydrogen Peroxide. Catalytic Role of Water Molecules, External Electric Field, and Zeolite Framework of TS-1
J. Stare, N. Henson, J. Eckert
2009Journal of Chemical Information and Modeling34 citations
Semantic Scholar
Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment.
J. Stare, Aneta Jezierska, Gabriela Ambrožić, I. Košir +4 more
2004Journal of the American Chemical Society33 citations
Semantic Scholar
Car-Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate.
Gordana Pirc, J. Stare, J. Mavri
2010Journal of Chemical Physics30 citations
Semantic Scholar
Pressure-driven phase transition mechanisms revealed by quantum chemistry: l-serine polymorphs.
D. Rychkov, J. Stare, E. Boldyreva
2017Physical Chemistry, Chemical Physics - PCCP27 citations Open access
Semantic Scholar
Strong intramolecular hydrogen bonds. Part I. Vibrational frequencies of the OH group in some picolinic acid N-oxides predicted from DFT calculated potentials and located in the infrared spectra
J. Stare, J. Mavri, Gabriela Ambrožić, D. Hadzi
200025 citations
Semantic Scholar
Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies
Ian F. Bruce-Smith, B. Zakharov, J. Stare, E. Boldyreva +1 more
201424 citations
Semantic Scholar
Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.
P. Piccoli, T. Koetzle, A. Schultz, E. Zhurova +4 more
2008Journal of Physical Chemistry A24 citations
Semantic Scholar
Effect of pressure on two polymorphs of tolazamide: why no interconversion?
A. Fedorov, D. Rychkov, E. Losev, B. Zakharov +2 more
201723 citations Open access
Semantic Scholar
Insights into enzyme point mutation effect by molecular simulation: phenylethylamine oxidation catalyzed by monoamine oxidase A.
G. Oanca, Miha Purg, J. Mavri, J. Shih +1 more
2016Physical Chemistry, Chemical Physics - PCCP23 citations Open access
Semantic Scholar
A partial proton transfer in hydrogen bond O-H···O in crystals of anhydrous potassium and rubidium complex chloranilates.
N. Biliškov, B. Kojić-Prodić, G. Mali, K. Molčanov +1 more
2011Journal of Physical Chemistry A23 citations
Semantic Scholar
Isoenergetic Polymorphism: The Puzzle of Tolazamide as a Case Study.
E. Boldyreva, S. Arkhipov, T. N. Drebushchak, V. Drebushchak +7 more
2015Chemistry22 citations
Semantic Scholar
From the isolated molecule to oligomers and the crystal: A static density functional theory and Car-Parrinello molecular dynamics study of geometry and potential function modifications of the short intramolecular hydrogen bond in picolinic acid N-oxide
J. Panek, J. Stare, D. Hadzi
200422 citations
Semantic Scholar
Effects of Peritoneal Sepsis on Rat Central Osmoregulatory Neurons Mediating Thirst and Vasopressin Release
J. Stare, S. Siami, E. Trudel, M. Prager-Khoutorsky +2 more
2015Journal of Neuroscience21 citations Open access
Semantic Scholar
Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study
Tana Tandarić, Alja Prah, J. Stare, J. Mavri +1 more
2020International Journal of Molecular Sciences20 citations Open access
Semantic Scholar
Multiscale simulation of monoamine oxidase catalyzed decomposition of phenylethylamine analogs
G. Oanca, J. Stare, R. Vianello, J. Mavri
2017European Journal of Pharmacology20 citations
Semantic Scholar
First-Principle Calculation of Reduced Masses in Vibrational Analysis Using Generalized Internal Coordinates: Some Crucial Aspects and Examples
J. Stare
2007Journal of Chemical Information and Modeling20 citations
Semantic Scholar
Cooperativity Assisted Shortening of Hydrogen Bonds in Crystalline Oxalic Acid Dihydrate: DFT and NBO Model Studies.
J. Stare, D. Hadzi
2014Journal of Chemical Theory and Computation19 citations
Semantic Scholar
Program package for numerical solving time-independent Schrödinger equation for vibrational problems: Inclusion of coordinate dependent reduced masses
Gordana Pirc, J. Mavri, J. Stare
201219 citations
Semantic Scholar
Iodide···π Interactions of Perhalogenated Quinoid Rings in Co-crystals with Organic Bases
K. Molčanov, G. Mali, J. Grdadolnik, J. Stare +2 more
2018Crystal Growth & Design16 citations
Semantic Scholar
One Hydrogen Bond—Two Ways To Build a Structure. The Role of N–H···O Hydrogen Bonds in Crystal Structures of N,N-Dimethylglycine
E. Kapustin, V. Minkov, J. Stare, E. Boldyreva
201416 citations
Semantic Scholar
Why does the Y326I mutant of monoamine oxidase B decompose an endogenous amphetamine at a slower rate than the wild type enzyme? Reaction step elucidated by multiscale molecular simulations.
Domen Pregeljc, U. Jug, J. Mavri, J. Stare
2018Physical Chemistry, Chemical Physics - PCCP14 citations Open access
Semantic Scholar
Binding of cadmium dication to glutathione facilitates cysteine SH deprotonation: A computational DFT study.
Martina Glušič, J. Stare, J. Grdadolnik, R. Vianello
2013Journal of Inorganic Biochemistry14 citations
Semantic Scholar
Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods.
K. Molčanov, J. Stare, M. Vener, B. Kojić-Prodić +3 more
2014Physical Chemistry, Chemical Physics - PCCP13 citations Open access
Semantic Scholar
Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine
Mateusz Z. Brela, Alja Prah, M. Boczar, J. Stare +1 more
2019Molecules12 citations Open access
Semantic Scholar
Face-to-face stacking of dianionic quinoid rings in crystals of alkali salts of 2,5-dihydroxyquinone in view of π-system polarization
K. Molčanov, B. Kojić-Prodić, D. Babić, J. Stare
201312 citations
Semantic Scholar
Erratum: Identification of hydrogen bond modes in polarized Raman spectra of single crystals of α-oxalic acid dihydrate
V. Mohaček-Grošev, J. Grdadolnik, J. Stare, D. Hadzi
201012 citations
Semantic Scholar
Solving the vibrational Schrödinger equation on an arbitrary multidimensional potential energy surface by the finite element method
Dong Xu, J. Stare, A. Cooksy
2009Computer Physics Communications12 citations
Semantic Scholar
Why Monoamine Oxidase B Preferably Metabolizes N-Methylhistamine over Histamine: Evidence from the Multiscale Simulation of the Rate-Limiting Step
A. Maršavelski, J. Mavri, R. Vianello, J. Stare
2022International Journal of Molecular Sciences11 citations Open access
Semantic Scholar
Brunner syndrome caused by point mutation explained by multiscale simulation of enzyme reaction
Alja Prah, Domen Pregeljc, J. Stare, J. Mavri
2022Scientific Reports11 citations Open access
Semantic Scholar
Elementary SN2 reaction revisited. Effects of solvent and alkyl chain length on kinetics of halogen exchange in haloalkanes elucidated by Empirical Valence Bond simulation
U. Jug, Domen Pregeljc, J. Mavri, R. Vianello +1 more
201711 citations
Semantic Scholar
Quantification and modeling of nanomechanical properties of chlorpropamide &agr;, &bgr;, and &ggr; conformational polymorphs
B. Janković, Tatjana Joksimović, J. Stare, E. Losev +3 more
2017European Journal of Pharmaceutical Sciences11 citations
Semantic Scholar
Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state.
K. Molčanov, D. Babić, B. Kojić-Prodić, J. Stare +2 more
2014Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials11 citations
Semantic Scholar
Calculation of pKa values of carboxylic acids: Application to bilirubin
Rok Borštnar, A. Choudhury, J. Stare, M. Novič +1 more
201011 citations
Semantic Scholar
Hydrogen bonding in picolinic acid N-oxide. Part II: A proposal for dissipative laser driven proton transfer dynamics
N. Došlić, J. Stare, J. Mavri
200111 citations
Semantic Scholar
Nuclear quantum effects in enzymatic reactions: simulation of the kinetic isotope effect of phenylethylamine oxidation catalyzed by monoamine oxidase A.
Alja Prah, Peter Ogrin, J. Mavri, J. Stare
2020Physical Chemistry, Chemical Physics - PCCP9 citations
Semantic Scholar
Complete sampling of an enzyme reaction pathway: a lesson from gas phase simulations
J. Stare
20179 citations Open access
Semantic Scholar
Virtually nonexistent correlation between the OH stretching frequency and the instantaneous geometry in the short hydrogen bond of sodium hydrogen bis(sulfate): advanced chemometrics analysis.
Gordana Pirc, J. Mavri, M. Novič, J. Stare
2012Journal of Physical Chemistry B9 citations
Semantic Scholar
Experimental evidence of a 3-centre, 2-electron covalent bond character of the central O–H–O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate
K. Molčanov, C. Jelsch, E. Wenger, J. Stare +2 more
20178 citations Open access
Semantic Scholar
A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate
K. Molčanov, J. Stare, B. Kojić-Prodić, C. Lecomte +5 more
20158 citations Open access
Semantic Scholar
The very short hydrogen bond in the pyridine N-oxide - trichloroacetic Acid complex: an inelastic neutron scattering and computational study.
J. Stare, M. Hartl, L. Daemen, J. Eckert
2011Acta Chimica Slovenica8 citations
Semantic Scholar
Infrared Spectrum of 4-Methoxypicolinic Acid N-Oxide: Computation of Asymmetric O-H Stretching Band
Katja Balazic, J. Stare, J. Mavri
2007Journal of Chemical Information and Modeling8 citations
Semantic Scholar

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