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1

Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation

Sudolská, Mária, Cantrel, Laurent, Budzák, Šimon, Černušák, Ivan

Journal:

Journal of Nuclear Materials

Year:

2014

Language:

english

File:

PDF, 1.10 MB

english, 2014

2

Weakly interacting molecular clusters of CO with H 2 O, SO 2 , and NO +

Budzák, Šimon, Carbonniere, Philippe, Medved', Miroslav, Černušák, Ivan

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 508 KB

english, 2014

3

On the Fine-Tuning of the Excited-State Intramolecular Proton Transfer (ESIPT) Process in 2-(2'-Hydroxybenzofuran)benzazole (HBBX) Dyes

Heyer, Elodie, Benelhadj, Karima, Budzák, Simon, Jacquemin, Denis, Massue, Julien, Ulrich, Gilles

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 1.91 MB

english, 2017

4

Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes

Budzák, Šimon, Mach, Pavel, Medved', Miroslav, Kysel', Ondrej

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.92 MB

english, 2015

5

Solvatochromic Shifts in UV-Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide

Budzak, Simon, Laurent, Adèle D., Laurence, Christian, Medved, Miroslav, Jacquemin, Denis

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 544 KB

english, 2016

6

Mechanism of Fluorescence Switching in One ESIPT-Based Al 3+ Probe

Budzak, Simon, Jacquemin, Denis

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1.20 MB

english, 2016

7

Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models

Budzák, Šimon, Jaunet-Lahary, Titouan, Laurent, Adèle D., Laurence, Christian, Medved', Miroslav, Jacquemin, Denis

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 1.57 MB

english, 2017

8

Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals

Miroslav Medved’, Šimon Budzák, Tadeusz Pluta

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 361 KB

english, 2011

9

Theoretical analysis of charge-transfer electronic spectra of methylated benzenes—TCNE complexes including solvent effects: approaching experiment

Mach, Pavel, Budzák, Šimon, Medveď, Miroslav, Kyseľ, Ondrej

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 819 KB

english, 2012

10

A DFT study of H-isomerisation in alkoxy-, alkylperoxy- and alkyl radicals: Some implications for radical chain reactions in polymer systems

Ondrej Kyseľ, Šimon Budzák, Miroslav Medveď, Pavel Mach

Journal:

Polymer Degradation and Stability

Year:

2011

Language:

english

File:

PDF, 1.86 MB

english, 2011

11

Highly Cooperative Photoswitching in Dihydropyrene Dimers

Liesfeld, Pauline, Garmshausen, Yves, Budzak, Simon, Becker, Jonas, Dallmann, Andre, Jacquemin, Denis, Hecht, Stefan

Journal:

Angewandte Chemie

Year:

2020

File:

PDF, 4.66 MB

2020

12

Excited State Intramolecular Proton Transfer in Julolidine Derivatives: an ab initio Study

Budzák, Šimon, Jacquemin, Denis

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.15 MB

english, 2018

13

Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions

Mach, Pavel, Budzák, Šimon, Juhász, György, Medveď, Miroslav, Kyseľ, Ondrej

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.13 MB

english, 2014

14

Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation

Budzák, Šimon, Mach, Pavel, Juhász, György, Medved’, Miroslav, Kysel’, Ondrej

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 996 KB

english, 2015

15

Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects

Medveď, Miroslav, Budzák, Šimon, Pluta, Tadeusz

Journal:

Theoretica Chimica Acta

Year:

2015

Language:

english

File:

PDF, 697 KB

english, 2015

16

MP2, DFT-D, and PCM study of the HMB–TCNE complex: Thermodynamics, electric properties, and solvent effects

Ondrej Kysel, Šimon Budzák, Miroslav Medveď, Pavel Mach

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 233 KB

english, 2008

17

Optical Properties of V-shaped Bis-Coumarins: Ab initio Insights

Budzák, Šimon, Charaf-Eddin, Azzam, Medved’, Miroslav, Gryko, Daniel T., Jacquemin, Denis

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 3.22 MB

english, 2015

18

Efficient Light-Induced pKa-Modulation coupled to Base-Catalyzed Photochromism

Gurke, Johannes, Budzak, Simon, Schmidt, Bernd, Jacquemin, Denis, Hecht, Stefan

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 1.24 MB

english, 2018

19

High second-order NLO responses of dehydrogenated hydrogen cyanide borane(1) oligomers

Miroslav Medveď, Šimon Budzák, Ivan Černušák

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 599 KB

english, 2010

20

Enhancement of the second-order NLO responses of boron–nitrogen oligomers by copolymerization with polyyne

Miroslav Medveď, Šimon Budzák, Denis Jacquemin, Eric A. Perpète

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 422 KB

english, 2009

21

Electric properties of hydrated uracil: From micro- to macrohydration

Hrivnák, Tomáš, Budzák, Šimon, Reis, Heribert, Zaleśny, Robert, Carbonnière, Philippe, Medveď, Miroslav

Journal:

Journal of Molecular Liquids

Year:

2019

Language:

english

File:

PDF, 1.09 MB

english, 2019

22

Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes

Medveď, Miroslav, Budzák, Šimon, Laurent, Adèle D., Jacquemin, Denis

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.39 MB

english, 2015

23

Synthesis and Photophysical Properties of Novel Donor-Acceptor N-(Pirydyn-2-Yl) Substituted Benzo(thio)amides and Their Difluoroboranyl Derivatives

Jedrzejewska, Beata, Zakrzewska, Anna, Mloston, Grzegorz, Budzak, Simon, Mroczyńska, Karina, Grabarz, Anna Maria, Kaczorowska, Malgorzata, Jacquemin, Denis, Osmialowski, Borys

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 1.09 MB

english, 2016

24

Arylazoindazole Photoswitches: Facile Synthesis and Functionalization via S N Ar Substitution

Travieso-Puente, Raquel, Budzak, Simon, Chen, Juan, Stacko, Peter, Jastrzebski, Johann T. B. H., Jacquemin, Denis, Otten, Edwin

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 352 KB

english, 2017

25

MP2 and DFT study of IR spectra of TCNE-methylsubstituted benzene complexes: Is charge transfer important?

Ondrej Kysel, Šimon Budzák, Pavel Mach, Miroslav Medved̆

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 716 KB

english, 2010

26

Calculations of n → π ⋆ Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2 and BSE/ GW Descriptions

Azarias, Cloé, Habert, Chloé, Budzak, Simon, Blase, Xavier, Duchemin, Ivan, Jacquemin, Denis

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 1.48 MB

english, 2017

27

Tuning ESIPT Fluorophores into Dual Emitters

Azarias, Cloé, Budzak, Simon, Laurent, Adèle D, Ulrich, Gilles, Jacquemin, Denis

Journal:

Chemical Science

Year:

2016

Language:

english

File:

PDF, 1.15 MB

english, 2016

28

Efficient Light-Induced pKa-Modulation coupled to Base-Catalyzed Photochromism

Gurke, Johannes, Budzak, Simon, Schmidt, Bernd, Jacquemin, Denis, Hecht, Stefan

Journal:

Angewandte Chemie

Year:

2018

Language:

english

File:

PDF, 1.24 MB

english, 2018

29

Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules

Budzak, Simon, Scalmani, Giovanni, Jacquemin, Denis

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 668 KB

english, 2017

30

Highly Cooperative Photoswitching in Dihydropyrene Dimers

Liesfeld, Pauline, Garmshausen, Yves, Budzak, Simon, Becker, Jonas, Dallmann, Andre, Jacquemin, Denis, Hecht, Stefan

Journal:

Angewandte Chemie International Edition

Year:

2020

File:

PDF, 4.66 MB

2020

31

Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model

Budzák, Šimon, Medved′, Miroslav, Mennucci, Benedetta, Jacquemin, Denis

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 477 KB

english, 2014

32

Dipole moment and polarizability of the low-lying excited states of uracil

Pluta, Tadeusz, Kolaski, Maciej, Medved’, Miroslav, Budzák, Šimon

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 255 KB

english, 2012

33

Full cLR-PCM calculations of the solvatochromic effects on emission energies

Chibani, Siwar, Budzák, Šimon, Medved', Miroslav, Mennucci, Benedetta, Jacquemin, Denis

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.43 MB

english, 2014

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