Collection
Zdzislaw Latajka 70th Birthday Festschrift
- Submission status
- Closed
Topical collection of papers on the occasion of Zdzislaw Latajka 70th Birthday. Guest edited by W. Andrzej Sokalski and Slawomir Berski
Articles (25 in this collection)
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Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride
Authors
- Michał Chojecki
- Ewa Lewandowska
- Tatiana Korona
- Content type: Original Paper
- Open Access
- Published: 27 July 2020
- Article: 216
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The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods
Authors
- Grzegorz Mierzwa
- Agnieszka J. Gordon
- Slawomir Berski
- Content type: Original Paper
- Open Access
- Published: 13 May 2020
- Article: 136
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Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
Authors
- Chong Shu
- Zhongming Jiang
- Malgorzata Biczysko
- Content type: Original Paper
- Published: 11 May 2020
- Article: 129
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Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalysts
Authors (first, second and last of 4)
- Aleksandra Roznowska
- Karol Dyduch
- Artur Michalak
- Content type: Original Paper
- Open Access
- Published: 06 May 2020
- Article: 113
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Assessment of SAPT(DFT) with meta-GGA functionals
Authors (first, second and last of 4)
- Michał Hapka
- Marcin Modrzejewski
- Małgorzata M. Szczęśniak
- Content type: Original Paper
- Open Access
- Published: 15 April 2020
- Article: 102
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The mechanism of the ozonolysis on the surface of C70 fullerene: the electron localizability indicator study
Authors
- Andrzej Bil
- Krzysztof Mierzwicki
- Content type: Original Paper
- Published: 07 March 2020
- Article: 73
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Towards an unified chemical model of secondary bonding
Authors
- Bernard Silvi
- Esmaïl Alikhani
- Henryk Ratajczak
- Content type: Original Paper
- Published: 27 February 2020
- Article: 62
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Structure and electronic spectra of neutral and protonated forms of anticonvulsant drug lamotrigine
Authors
- Aleksander Praski
- Maria Jaworska
- Piotr Lodowski
- Content type: Original Paper
- Published: 08 February 2020
- Article: 53
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The high covalence of metal-ligand bonds as stability limiting factor: the case of Rh(IX)O4+ and Rh(IX)NO3
Authors (first, second and last of 4)
- Mateusz A. Domański
- Łukasz Wolański
- Wojciech Grochala
- Content type: Original Paper
- Open Access
- Published: 07 February 2020
- Article: 52
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Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods
Authors
- Aneta Jezierska
- Jarosław J. Panek
- Content type: Original Paper
- Published: 27 January 2020
- Article: 37
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How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants
Authors
- Maciej Witwicki
- Paulina K. Walencik
- Julia Jezierska
- Content type: Original Paper
- Published: 13 December 2019
- Article: 10
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A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state
Authors (first, second and last of 6)
- Liudmyla K. Sviatenko
- Leonid Gorb
- Manoj K. Shukla
- Content type: Original Paper
- Published: 03 December 2019
- Article: 372
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Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins
Authors
- Aneta Jezierska
- Jarosław Jan Panek
- Content type: Original Paper
- Published: 26 November 2019
- Article: 361
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Most of the field/inductive substituent effect works through the bonds
Authors (first, second and last of 4)
- Halina Szatylowicz
- Anna Jezuita
- Tadeusz M. Krygowski
- Content type: Original Paper
- Open Access
- Published: 19 November 2019
- Article: 350
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Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle
Authors (first, second and last of 4)
- Mehedi Khan
- Supratik Kar
- Jerzy Leszczynski
- Content type: Original Paper
- Published: 15 November 2019
- Article: 347
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Formation of active species from ruthenium alkylidene catalysts—an insight from computational perspective
Authors (first, second and last of 4)
- Paweł Śliwa
- Mariusz P. Mitoraj
- Jarosław Handzlik
- Content type: Original Paper
- Open Access
- Published: 07 November 2019
- Article: 331
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Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy
Authors (first, second and last of 5)
- Teobald Kupka
- Aneta Buczek
- Tapas Kar
- Content type: Original Paper
- Open Access
- Published: 12 September 2019
- Article: 313
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Quantum approach to the mechanism of monothiopyrophosphate isomerization
Authors
- Agata Paneth
- Piotr Paneth
- Content type: Original Paper
- Open Access
- Published: 30 August 2019
- Article: 286
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Synthesis, spectroscopy, and theoretical calculations of some 2-thiohydantoin derivatives as possible new fungicides
Authors (first, second and last of 4)
- Katarzyna Kobyłka
- Grzegorz Żuchowski
- Krzysztof K. Zborowski
- Content type: Original Paper
- Open Access
- Published: 24 August 2019
- Article: 268
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Role of electronic kinetic energy and resultant gradient information in chemical reactivity
Authors
- Roman F. Nalewajski
- Content type: Original Paper
- Open Access
- Published: 16 August 2019
- Article: 259
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The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF)
Authors
- Michal Michalski
- Agnieszka J. Gordon
- Slawomir Berski
- Content type: Original Paper
- Open Access
- Published: 04 July 2019
- Article: 211
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NMR studies of daidzein and puerarin: active anti-oxidants in traditional Chinese medicine
Authors (first, second and last of 5)
- Yang Yi
- Bożena Adrjan
- Szczepan Roszak
- Content type: Original Paper
- Open Access
- Published: 26 June 2019
- Article: 202
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Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study
Authors (first, second and last of 4)
- Waldemar Tejchman
- Michal Michalski
- Slawomir Berski
- Content type: Original Paper
- Open Access
- Published: 14 June 2019
- Article: 190
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On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3
Authors (first, second and last of 4)
- Wiktor Zierkiewicz
- Mariusz Michalczyk
- Steve Scheiner
- Content type: Original Paper
- Open Access
- Published: 08 May 2019
- Article: 152