Publications by authors named "Pavel Mach"

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Isomer and conformer selective atmospheric pressure chemical ionisation of dimethyl phthalate.
Bartosz Michalczuk, Ladislav Moravský, Peter Papp, Pavel Mach, Martin Sabo

Phys Chem Chem Phys· July 2019

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Correction to "DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions".
Martin Blaško, Pavel Mach, Andrej Antušek, Miroslav Urban

J Phys Chem A· May 2018

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DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions.
Martin Blaško, Pavel Mach, Andrej Antušek, Miroslav Urban

J Phys Chem A· February 2018

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

Phys Chem Chem Phys· July 2015

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DFT and MD study of the divalent-cation-mediated interaction of ochratoxin A with DNA nucleosides.
Jozef Motyčka, Pavel Mach, Milan Melicherčík, Jan Urban

J Mol Model· June 2014

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Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions.
Pavel Mach, Šimon Budzák, György Juhász, Miroslav Medveď, Ondrej Kyseľ

J Mol Model· June 2014

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Theoretical study of electronic absorptions in aminopyridines - TCNE CT complexes by quantum chemical methods, including solvent.
Pavel Mach, György Juhász, Ondrej Kyseľ

J Mol Model· November 2013

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Multiple anion...π interactions in tris(1,10-phenanthroline-κ(2)N,N')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate.
Zouaoui Setifi, Konstantin V Domasevitch, Fatima Setifi, Pavel Mach, Seik Weng Ng

Acta Crystallogr C· November 2013

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Decafluorocyclohex-1-ene at 4.2 K - crystal structure and theoretical analysis of weak interactions.
Lubomír Smrčok, Pavel Mach, Armel Le Bail

Acta Crystallogr B Struct Sci Cryst Eng Mater· August 2013

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Toluene dioxygenase mediated oxidation of halogen-substituted benzoate esters.
Vladislav Semak, Thomas A Metcalf, Mary Ann A Endoma-Arias, Pavel Mach, Tomas Hudlicky

Org Biomol Chem· June 2012

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Ethyl 1-ethyl-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate: X-ray and DFT studies.
Vratislav Langer, Pavel Mach, Lubomír Smrčok, Kristína Plevová, Viktor Milata

Acta Crystallogr C· October 2011

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Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure.
Elena Malkin, Michal Repiský, Stanislav Komorovský, Pavel Mach, Olga L Malkina

J Chem Phys· January 2011

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Theoretical study of structural changes caused by applying mechanical strain on peptide L24.
Miroslav Krajčí, Ján Urban, Pavel Mach

J Mol Model· November 2010

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Resonance electron capture by serine.
Jaroslav Kocisek, Peter Papp, Pavel Mach, Yury V Vasil'ev, Max L Deinzer

J Phys Chem A· February 2010

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Ion-molecule reactions in helium nanodroplets doped with C60 and water clusters.
Stephan Denifl, Fabio Zappa, Ingo Mähr, Filipe Ferreira da Silva, Abid Aleem, Pavel Mach

Angew Chem Int Ed Engl· January 2010

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(E)-Methyl 2-[(2-fluorophenyl)aminomethylene]-3-oxobutanoate: X-ray and density functional theory (DFT) study.
Vratislav Langer, Pavel Mach, Lubomír Smrcok, Viktor Milata

Acta Crystallogr C· April 2009

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2-anilinomethylene-3-oxobutanenitrile: an X-ray and density functional theory study.
Vratislav Langer, Eva Scholtzová, Pavel Mach, Tomás Solcan, Lubomír Smrcok

Acta Crystallogr C· September 2006

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anti-2-Hydroxy-2-methyl-1-tetralone oxime: X-ray and density functional theory study.
Vratislav Langer, Dalma Gyepesová, Pavel Mach, Eva Scholtzová, Marta Salisová

Acta Crystallogr C· April 2006

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