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1

How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step

Prah, Alja, Purg, Miha, Stare, Jernej, Vianello, Robert, Mavri, Janez

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 1.91 MB

2020

2

Identification of hydrogen bond modes in polarized Raman spectra of single crystals of α-oxalic acid dihydrate

Vlasta Mohaček-Grošev, Jože Grdadolnik, Jernej Stare, Dušan Hadži

Journal:

Journal of Raman Spectroscopy

Year:

2009

Language:

english

File:

PDF, 237 KB

english, 2009

3

Mechanistic Aspects of Propene Epoxidation by Hydrogen Peroxide. Catalytic Role of Water Molecules, External Electric Field, and Zeolite Framework of TS-1

Stare, Jernej, Henson, Neil J., Eckert, Juergen

Journal:

Journal of Chemical Information and Modeling

Year:

2009

Language:

english

File:

PDF, 4.43 MB

english, 2009

4

Fourier Grid Hamiltonian Method for Solving the Vibrational Schrödinger Equation in Internal Coordinates: Theory and Test Applications †

Stare, Jernej, Balint-Kurti, Gabriel G.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 610 KB

english, 2003

5

A Partial Proton Transfer in Hydrogen Bond O − H···O in Crystals of Anhydrous Potassium and Rubidium Complex Chloranilates

Biliškov, Nikola, Kojić-Prodić, Biserka, Mali, Gregor, Molčanov, Krešimir, Stare, Jernej

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.21 MB

english, 2011

6

Pressure-driven phase transition mechanisms revealed by quantum chemistry: l -serine polymorphs

Rychkov, Denis A., Stare, Jernej, Boldyreva, Elena V.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.28 MB

english, 2017

7

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

Pregeljc, Domen, Jug, Urška, Mavri, Janez, Stare, Jernej

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.10 MB

english, 2018

8

Probing electrochemical reactions in organic cathode materials via in operando infrared spectroscopy

Vizintin, Alen, Bitenc, Jan, Kopač Lautar, Anja, Pirnat, Klemen, Grdadolnik, Jože, Stare, Jernej, Randon-Vitanova, Anna, Dominko, Robert

Journal:

Nature Communications

Year:

2018

Language:

english

File:

PDF, 931 KB

english, 2018

9

ChemInform Abstract: [2 + 2] Cycloaddition of Electron-Poor Acetylenes to (E)-3-Dimethylamino-1-heteroaryl-prop-2-en-1-ones: Synthesis of Highly Functionalized 1-Heteroaroyl-1,3-butadienes.

Jure Bezensek, Tanja Kolesa, Uros Groselj, Jernej Wagger, Katarina Stare, Anton Meden, Jurij Svete, Branko Stanovnik

Journal:

Year:

2010

File:

PDF, 32 KB

2010

10

ChemInform Abstract: Synthesis and Structure of Novel (S)-1,6-Dialkylpiperazine-2,5-diones and (3S,6S)-1,3,6-Trialkylpiperazine-2,5-diones.

Crt Malavasic, Uros Groselj, Amalija Golobic, Jure Bezensek, Branko Stanovnik, Katarina Stare, Jernej Wagger, Jurij Svete

Journal:

Year:

2011

Language:

english

File:

PDF, 56 KB

english, 2011

11

Erratum: Identification of hydrogen bond modes in polarized Raman spectra of single crystals of α-oxalic acid dihydrate

Vlasta Mohac̀ek-Gros̀ev, Joz̀e Grdadolnik, Jernej Stare, Dus̀an Hadz̀i

Journal:

Journal of Raman Spectroscopy

Year:

2010

File:

PDF, 29 KB

2010

12

Structure and vibrational dynamics of hydrogen bond in hydrogenbissulfate anion in the gas phase and in the solid state: A computational study

Katarina Demšar, Jernej Stare, Janez Mavri

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 379 KB

english, 2007

13

Synthesis and structure of novel (S)-1,6-dialkylpiperazine-2,5-diones and (3S,6S)-1,3,6-trialkylpiperazine-2,5-diones

Črt Malavašič, Uroš Grošelj, Amalija Golobič, Jure Bezenšek, Branko Stanovnik, Katarina Stare, Jernej Wagger, Jurij Svete

Journal:

Tetrahedron: Asymmetry

Year:

2011

Language:

english

File:

PDF, 884 KB

english, 2011

14

[2+2] Cycloaddition of electron-poor acetylenes to (E)-3-dimethylamino-1-heteroaryl-prop-2-en-1-ones: synthesis of highly functionalized 1-heteroaroyl-1,3-butadienes

Jure Bezenšek, Tanja Koleša, Uroš Grošelj, Jernej Wagger, Katarina Stare, Anton Meden, Jurij Svete, Branko Stanovnik

Journal:

Tetrahedron Letters

Year:

2010

Language:

english

File:

PDF, 727 KB

english, 2010

15

Calculation of pKa values of carboxylic acids: Application to bilirubin

Rok Borštnar, Amrita Roy Choudhury, Jernej Stare, Marjana Novič, Janez Mavri

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 293 KB

english, 2010

16

Numerical solving of the vibrational time-independent Schrödinger equation in one and two dimensions using the variational method

Jernej Stare, Janez Mavri

Journal:

Computer Physics Communications

Year:

2002

Language:

english

File:

PDF, 269 KB

english, 2002

17

Hydrogen bonding in picolinic acid N-oxide. Part II: A proposal for dissipative laser driven proton transfer dynamics

Nadja Došlić, Jernej Stare, Janez Mavri

Journal:

Chemical Physics

Year:

2001

Language:

english

File:

PDF, 276 KB

english, 2001

18

Solving the vibrational Schrödinger equation on an arbitrary multidimensional potential energy surface by the finite element method

Dong Xu, Jernej Stare, Andrew L. Cooksy

Journal:

Computer Physics Communications

Year:

2009

Language:

english

File:

PDF, 801 KB

english, 2009

19

Program package for numerical solving time-independent Schrödinger equation for vibrational problems: Inclusion of coordinate dependent reduced masses

Gordana Pirc, Janez Mavri, Jernej Stare

Journal:

Vibrational Spectroscopy

Year:

2012

Language:

english

File:

PDF, 1.07 MB

english, 2012

20

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study

Stare, Jernej, Mavri, Janez, Grdadolnik, Jože, Zidar, Jernej, Maksić, Zvonimir B., Vianello, Robert

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.85 MB

english, 2011

21

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

Pirc, Gordana, Mavri, Janez, Novič, Marjana, Stare, Jernej

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 4.16 MB

english, 2012

22

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

Brela, Mateusz, Stare, Jernej, Pirc, Gordana, Sollner-Dolenc, Marija, Boczar, Marek, Wójcik, Marek J., Mavri, Janez

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.36 MB

english, 2012

23

Car–Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate

Pirc, Gordana, Stare, Jernej, Mavri, Janez

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.48 MB

english, 2010

24

Binding of cadmium dication to glutathione facilitates cysteine SH deprotonation: A computational DFT study

Martina Glušič, Jernej Stare, Jože Grdadolnik, Robert Vianello

Journal:

Journal of Inorganic Biochemistry

Year:

2013

Language:

english

File:

PDF, 601 KB

english, 2013

25

Proton Dynamics in the Strong Chelate Hydrogen Bond of Crystalline Picolinic Acid N -Oxide. A New Computational Approach and Infrared, Raman and INS Study

Stare, Jernej, Panek, Jarosław, Eckert, Juergen, Grdadolnik, Jože, Mavri, Janez, Hadži, Dušan

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 460 KB

english, 2008

26

Nanocrystalline hybrid inorganic–organic one-dimensional chain systems tailored with 2- and 3-phenyl ring monocarboxylic acids

Djerdj, Igor, Popović, Jasminka, Stare, Jernej, Ambrožič, Gabriela, Škapin, Srečo D., Kozlevčar, Bojan, Pajić, Damir, Jagličić, Zvonko, Orel, Zorica Crnjak

Journal:

Journal of Materials Chemistry

Year:

2012

Language:

english

File:

PDF, 702 KB

english, 2012

27

One Hydrogen Bond—Two Ways To Build a Structure. The Role of N–H···O Hydrogen Bonds in Crystal Structures of N , N -Dimethylglycine

Kapustin, Eugene A., Minkov, Vasily S., Stare, Jernej, Boldyreva, Elena V.

Journal:

Crystal Growth & Design

Year:

2014

Language:

english

File:

PDF, 4.89 MB

english, 2014

28

Variable Temperature Neutron Diffraction and X-Ray Charge Density Studies of Tetraacetylethane

Piccoli, Paula M. B., Koetzle, Thomas F., Schultz, Arthur J., Zhurova, Elizabeth A., Stare, Jernej, Pinkerton, A. Alan, Eckert, Juergen, Hadzi, Dusan

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.20 MB

english, 2008

29

Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies

Bruce-Smith, Ian F., Zakharov, Boris A., Stare, Jernej, Boldyreva, Elena V., Pulham, Colin R.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 2.76 MB

english, 2014

30

Infrared Spectrum of 4-Methoxypicolinic Acid N -Oxide: Computation of Asymmetric O−H Stretching Band †

Balažic, Katja, Stare, Jernej, Mavri, Janez

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 112 KB

english, 2007

31

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

Panek, Jarosław, Stare, Jernej, Hadži, Dušan

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 124 KB

english, 2004

32

First-Principle Calculation of Reduced Masses in Vibrational Analysis Using Generalized Internal Coordinates: Some Crucial Aspects and Examples †

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 447 KB

english, 2007

33

Density Functional Calculation of the 2D Potential Surface and Deuterium Isotope Effect on 13 C Chemical Shifts in Picolinic Acid N -Oxide. Comparison with Experiment

Stare, Jernej, Jezierska, Aneta, Ambrožič, Gabriela, Košir, Iztok J., Kidrič, Jurka, Koll, Aleksander, Mavri, Janez, Hadži, Dušan

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 584 KB

english, 2004

34

Cooperativity Assisted Shortening of Hydrogen Bonds in Crystalline Oxalic Acid Dihydrate: DFT and NBO Model Studies

Stare, Jernej, Hadži, Dušan

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

35

Methyl Dynamics Flattens Barrier to Proton Transfer in Crystalline Tetraacetylethane

Kearley, Gordon J., Stare, Jernej, Kutteh, Ramzi, Daemen, Luke L., Hartl, Monika A., Eckert, Juergen

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.49 MB

english, 2012

36

Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state

Molčanov, Krešimir, Babić, Darko, Kojić-Prodić, Biserka, Stare, Jernej, Maltar-Strmečki, Nadica, Androš, Lidija

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2014

Language:

english

File:

PDF, 920 KB

english, 2014

37

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solu-tion: How Geometric Parameters Influence the Hydrogen Bond Strength

Pirc, Gordana, Stare, Jernej, Mavri, Janez, Vianello, Robert

Journal:

Croatica Chemica Acta

Year:

2014

Language:

english

File:

PDF, 5.04 MB

english, 2014

38

A polar/ π model of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate

Molčanov, Krešimir, Stare, Jernej, Kojić-Prodić, Biserka, Lecomte, Claude, Dahaoui, Slimane, Jelsch, Christian, Wenger, Emmanuel, Šantić, Ana, Zarychta, Bartosz

Journal:

Year:

2015

Language:

english

File:

PDF, 2.98 MB

english, 2015

39

Solvatochromic study on chlortetracycline in binary and ternary solutions

Oanca, G., Nadejde, C., Fifere, N., Todirascu, A. Gritco, Creanga, D., Dorohoi, D., Stare, Jernej

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 3.11 MB

english, 2015

40

Substituent influence on the spectra of some benzo[f]quinoline derivatives

Oanca, Gabriel, Stare, Jernej, Todirascu, Antonina Gritco, Creanga, Dorina, Dorohoi, Dana Ortansa

Journal:

Journal of Molecular Structure

Year:

2016

Language:

english

File:

PDF, 1.95 MB

english, 2016

41

Insights into enzyme point mutation effect by molecular simulation: phenylethylamine oxidation catalyzed by monoamine oxidase A

Oanca, Gabriel, Purg, Miha, Mavri, Janez, Shih, Jean Chen, Stare, Jernej

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.43 MB

english, 2016

42

Elucidation of Formulation and Delivery Device-Related Effects on In Vitro Performance of Nasal Spray with Implication to Rational Product Specification Identification

Grmaš, Jernej, Stare, Katarina, Božič, Dane, Injac, Rade, Dreu, Rok

Journal:

Journal of Aerosol Medicine and Pulmonary Drug Delivery

Year:

2017

Language:

english

File:

PDF, 1.06 MB

english, 2017

43

Elementary SN2 reaction revisited. Effects of solvent and alkyl chain length on kinetics of halogen exchange in haloalkanes elucidated by Empirical Valence Bond simulation

Jug, Urška, Pregeljc, Domen, Mavri, Janez, Vianello, Robert, Stare, Jernej

Journal:

Computational and Theoretical Chemistry

Year:

2017

Language:

english

File:

PDF, 1.21 MB

english, 2017

44

Complete sampling of an enzyme reaction pathway: a lesson from gas phase simulations

Journal:

Year:

2017

Language:

english

File:

PDF, 1.87 MB

english, 2017

45

Multiscale simulation of monoamine oxidase catalyzed decomposition of phenylethylamine analogs

Oanca, Gabriel, Stare, Jernej, Vianello, Robert, Mavri, Janez

Journal:

European Journal of Pharmacology

Year:

2017

Language:

english

File:

PDF, 1.21 MB

english, 2017

46

Quantification and modeling of nanomechanical properties of chlorpropamide α, β, and γ conformational polymorphs

Janković, Biljana, Joksimović, Tatjana, Stare, Jernej, Losev, Evgeniy, Zemtsova, Viktoriya, Srčič, Stane, Boldyreva, Elena

Journal:

European Journal of Pharmaceutical Sciences

Year:

2017

Language:

english

File:

PDF, 1.53 MB

english, 2017

47

Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate

Molcanov, Kresimir, Jelsch, Christian, Wenger, Emmanuel, Stare, Jernej, Madsen, Anders Østergaard, Kojic-Prodic, Biserka

Journal:

Year:

2017

Language:

english

File:

PDF, 858 KB

english, 2017

48

How Fast Monoamine Oxidases Decompose Adrenaline? Kinetics of Isoenzymes A and B Evaluated by Empirical Valence Bond Simulation

Oanca, Gabriel, Stare, Jernej, Mavri, Janez

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2017

Language:

english

File:

PDF, 1.31 MB

english, 2017

49

Cover Image, Volume 85, Issue 12

Oanca, Gabriel, Stare, Jernej, Mavri, Janez

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2017

File:

PDF, 1.19 MB

2017

50

Iodide∙∙∙π interactions of perhalogenated quinoid rings in co-crystals with organic bases

Molcanov, Kresimir, Mali, Gregor, Grdadolnik, Joze, Stare, Jernej, Stilinović, Vladimir, Kojic-Prodic, Biserka

Journal:

Crystal Growth & Design

Year:

2018

Language:

english

File:

PDF, 2.42 MB

english, 2018