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1

2D Chemistry - Chemical Control of Graphene Derivatization

Matochova, Dagmar, Medved, Miroslav, Bakandritsos, Aristides, Steklý, Tomáš, Zbořil, Radek, Otyepka, Michal

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 943 KB

english, 2018

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

Reactivity of Fluorographene is Triggered by Point Defects: Beyond the Perfect 2D World

Medved, Miroslav, Zoppellaro, Giorgio, Ugolotti, Juri, Matochová, Dagmar, Lazar, Petr, Pospíšil, Tomáš, Bakandritsos, Aristides, Tucek, Jiri, Zboril, Radek, Otyepka, Michal

Journal:

Year:

2018

Language:

english

File:

PDF, 2.03 MB

english, 2018

4

Nonlinear Optical Properties of Ferrocene- and Porphyrin–[60]Fullerene Dyads

Evangelia Xenogiannopoulou, Miroslav Medved, Kostas Iliopoulos, Stelios Couris, Manthos G. Papadopoulos, Davide Bonifazi, Chloè Sooambar, Aurelio Mateo-Alonso, Maurizio Prato

Journal:

Year:

2007

Language:

english

File:

PDF, 185 KB

english, 2007

5

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

6

Effect of the leaving group on the reaction of 2-aminopyrroles with electron deficient heteroaromatic azadienes: substitution by addition–elimination versus cycloaddition

Michael De Rosa, David Arnold, Miroslav Medved’

Journal:

Tetrahedron Letters

Year:

2007

Language:

english

File:

PDF, 126 KB

english, 2007

7

NLO responses of small polymethineimine oligomers: A CCSD(T) study

Miroslav Medved’, Jozef Noga, Denis Jacquemin, Xavier Assfeld, Eric. A. Perpète

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 137 KB

english, 2007

8

A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities

Miroslav Medveď, Mária Stachová, Denis Jacquemin, Jean-Marie André, Eric A. Perpète

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 452 KB

english, 2007

9

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

10

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

11

Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects

Miroslav Medveď, Jozef Noga, Denis Jacquemin, Eric A. Perpète

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 153 KB

english, 2005

12

Linear phosphorus–boron chains: model system with huge electronic first hyperpolarizability

Denis Jacquemin, Miroslav Medved′, Eric A. Perpète

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

13

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

14

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

15

CCSD(T) expectation value calculations of first-order properties

Miroslav Medveď, Miroslav Urban, Jozef Noga

Journal:

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

Year:

1997

Language:

english

File:

PDF, 524 KB

english, 1997

16

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

17

Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO

Miroslav Medved’, Miroslav Urban, Vladimı́r Kellö, Geerd H.F. Diercksen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 131 KB

english, 2001

18

Tuning the NLO properties of polymethineimine chains by chemical substitution

Medved’, Miroslav, Jacquemin, Denis

Journal:

Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.97 MB

english, 2013

19

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

20

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

21

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

22

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

23

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

24

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

25

Benchmark calculations of some molecular properties of O 2 , CN and other selected small radicals using the ROHF-CCSD(T) method

NEOGRÁDY, PAVEL, MEDVEĎ, MIROSLAV, ČERNUŠÁK, IVAN, URBAN, MIROSLAV

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 1.76 MB

english, 2002

26

First hyperpolarizability of polymethineimine with long-range corrected functionals

Jacquemin, Denis, Perpète, Eric A., Medved’, Miroslav, Scalmani, Giovanni, Frisch, Michael J., Kobayashi, Rika, Adamo, Carlo

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 313 KB

english, 2007

27

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

28

EFFECT OF ELECTRON-WITHDRAWING SUBSTITUENTS ON THE INVERSE-ELECTRON DEMAND DIELS-ALDER REACTION OF 2-AMINOPYRROLES AND 1,3,5-TRIAZINES

De Rosa, Michael, Arnold, David, Blythe, Eric, Farrell, Martilias S., Seals, Tamika, Wills, Kristin, Medved, Miroslav

Journal:

Heterocyclic Communications

Year:

2007

Language:

english

File:

PDF, 617 KB

english, 2007

29

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

30

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

31

A comparison of property-oriented basis sets for the computation of electronic and nuclear relaxation hyperpolarizabilities

Zalesny, Robert, Baranowska-Laczkowska, Angelika, Medved, Miroslav, Luis, Josep M.

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 2.56 MB

english, 2015

32

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

33

First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF 2 ) Core Complex

Zaleśny, Robert, Murugan, N. Arul, Tian, Guangjun, Medved’, Miroslav, Ågren, Hans

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1022 KB

english, 2016

34

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

35

Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes

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

Journal:

Year:

2016

Language:

english

File:

PDF, 663 KB

english, 2016

36

Cover Picture: Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes (ChemPhysChem 12/2016)

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

Journal:

Year:

2016

File:

PDF, 306 KB

2016

37

Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes

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

Journal:

Year:

2016

Language:

english

File:

PDF, 471 KB

english, 2016

38

On the physical origins of interaction-induced vibrational (hyper)polarizabilities

Zaleśny, Robert, Garcia-Borràs, Marc, Góra, Robert W., Medved', Miroslav, Luis, Josep M.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 4.63 MB

english, 2016

39

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

40

The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B 10 H 14

Medved', Miroslav, Demissie, Taye B., McKee, Michael L., Hnyk, Drahomír

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1001 KB

english, 2017

41

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples

Bednarska, Joanna, Zalesny, Robert, Bartkowiak, Wojciech, Osmialowski, Borys, Medved, Miroslav, Jacquemin, Denis

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 4.00 MB

english, 2017

42

Shedding Light on the Photo-Isomerization Pathway of Donor–Acceptor Stenhouse Adducts

Di Donato, Mariangela, Lerch, Michael M., Lapini, Andrea, Laurent, Adèle D., Iagatti, Alessandro, Bussotti, Laura, Ihrig, Svante P., Medved, Miroslav, Jacquemin, Denis, Szymanski, Wiktor, Buma, Wybren

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 644 KB

english, 2017

43

Tailoring Photoisomerization Pathways in Donor-Acceptor Stenhouse Adducts: The Role of the Hydroxyl Group

Lerch, Michael M., Medved, Miroslav, Lapini, Andrea, Laurent, Adèle D., Iagatti, Alessandro, Bussotti, Laura, Szymanski, Wiktor, Buma, Wybren Jan, Foggi, Paolo, Di Donato, Mariangela, Feringa, Ben L.

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 1.55 MB

english, 2017

44

Solvent Effects on the Actinic Step of Donor-Acceptor Stenhouse Adduct Photoswitching

Lerch, Michael M., Di Donato, Mariangela, Laurent, Adèle D., Medved', Miroslav, Iagatti, Alessandro, Bussotti, Laura, Lapini, Andrea, Buma, Wybren Jan, Foggi, Paolo, Szymański, Wiktor, Feringa, Ben L.

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 2.71 MB

english, 2018

45

Solvent Effects on the Actinic Step of Donor-Acceptor Stenhouse Adduct Photoswitching

Lerch, Michael M., Di Donato, Mariangela, Laurent, Adèle D., Medved', Miroslav, Iagatti, Alessandro, Bussotti, Laura, Lapini, Andrea, Buma, Wybren Jan, Foggi, Paolo, Szymański, Wiktor, Feringa, Ben L.

Journal:

Angewandte Chemie

Year:

2018

Language:

english

File:

PDF, 2.66 MB

english, 2018

46

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

Zalesny, Robert, Medved, Miroslav, Góra, Robert Władysław, Reis, Heribert, Luis, Josep M.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 9.43 MB

english, 2018

47

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

48

Zig-Zag sp2 Carbon Chains Passing through sp3 Framework – A Driving Force toward Room Temperature Ferromagnetic Graphene

Tuček, Jiří, Hola, Katerina, Zoppellaro, Giorgio, Blonski, Piotr, Langer, Rostislav, Medved, Miroslav, Susi, Toma, Otyepka, Michal, Zbořil, Radek

Journal:

Year:

2018

Language:

english

File:

PDF, 1.46 MB

english, 2018

49

Alkynylation of graphene via the Sonogashira C–C cross-coupling reaction on fluorographene

Chronopoulos, Demetrios D., Medved’, Miroslav, Błoński, Piotr, Nováček, Zdeněk, Jakubec, Petr, Tomanec, Ondřej, Bakandritsos, Aristides, Novotná, Veronika, Zbořil, Radek, Otyepka, Michal

Journal:

Chemical Communications

Year:

2019

Language:

english

File:

PDF, 2.15 MB

english, 2019

50

Mechanical, physical properties and tribological behaviour of silicon carbide composites with addition of carbon nanotubes

Džunda, Róbert, Fides, Martin, Hnatko, Miroslav, Hvizdoš, Pavol, Múdra, Erika, Medveď, Dávid, Kovalčíková, Alexandra, Milkovič, Ondrej

Journal:

International Journal of Refractory Metals and Hard Materials

Year:

2019

File:

PDF, 700 KB

2019

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