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List of works by Szczepan Roszak

Ab initio based force field and molecular dynamics simulations of crystalline TATB.

scientific article

Alkaline hydrolysis of organophosphorus pesticides: the dependence of the reaction mechanism on the incoming group conformation

scientific article published on 20 June 2014

Comparative Study of Alternating Low-band-Gap Benzothiadiazole Co-oligomers ⬇️

scientific article published on January 29, 2011

Comparative study of hydrolytic and electron-driven processes in carboplatin biotransformation

scientific article published on 11 February 2017

Comprehensive global energy minimum modeling of the sarin-serine adduct

scientific article published on 01 January 2005

Cyclization of 1,3-diaryl-3-phenylsulfanyl-1-propanols to thiochromans with the participation of [1,3]-PhS shift

Density functional theory based studies on the nature of Raman and resonance Raman scattering of nerve agent bound to gold and oxide-supported gold clusters: a plausible way of detection

scientific article published on 01 April 2010

Electronic Structures and Thermochemical Properties of the Small Silicon‐Doped Boron Clusters BnSi (n=1–7) and Their Anions ⬇️

scientific article published on 07 October 2011

Enhancing mercury removal across air pollution control devices for coal-fired power plants by desulfurization wastewater evaporation

scientific article

Exploring Relative Thermodynamic Stabilities of Formic Acid and Formamide Dimers - Role of Low-Frequency Hydrogen-Bond Vibrations

scientific article published on 22 January 2013

Interactions of Substituted Nitroaromatics with Model Graphene Systems: Applicability of Hammett Substituent Constants To Predict Binding Energies

scientific article published on 08 March 2018

Intermolecular interactions in solution: elucidating the influence of the solvent

scientific article published on 01 February 2004

Mass spectrometric and quantum chemical studies of the thermodynamics and bonding of neutral and ionized LnCl, LnCl2, and LnCl3 species (Ln = Ce, Lu).

scientific article

Microsolvation of N2H): the nature of interactions in N2H+-(H2)n (n = 1-14) complexes

scientific article published on 01 March 2004

Molecular interactions of TATB clusters

scientific article published in June 2003

NMR studies of daidzein and puerarin: active anti-oxidants in traditional Chinese medicine

scientific article published on 26 June 2019

New phenomena revealed by quantum chemical studies – the shellvation of by H2 molecules

New theoretical insight into the interactions and properties of formic acid: development of a quantum-based pair potential for formic acid

scientific article published in October 2005

On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer

scientific article published on 01 March 2006

Oxidation properties of β-substituted pyrroles

Prediction of cellular toxicity of halocarbons from computed chemodescriptors: a hierarchical QSAR approach

scientific article published on July 2003

Probing the acetylcholinesterase inhibition of sarin: a comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity

scientific article published on 01 July 2006

Role of the Multipolar Electrostatic Interaction Energy Components in Strong and Weak Cation−π Interactions ⬇️

scientific article published on August 13, 2013

Structure and properties of the low-lying electronic states of CeC(2) and CeC(2)(+)

scientific article published on 01 September 2007

Synthesis and Electrochromic Properties of Conducting Polymers Based on Highly Planar 2,7-Disubstituted Xanthene Derivatives

scientific article published on 14 January 2015

The Evolution of Bonding and Thermodynamic Properties of Boron‐Doped Small Carbon Clusters: An Ab Initio Study ⬇️

scientific article published on April 12, 2011

The decomposition of alpha-aminophosphine oxides to phosphonic acid derivatives (PIII).

scientific article

The effect of electron detachment on the structure and properties of the chlorine-acetonitrile anionic complex.

scientific article published in October 2004

The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation

scientific article published on 26 September 2020

The nature of variations of ammonia proton affinity in an argon environment

scientific article

Theoretical studies of structure, energetics and properties of Ca2+ complexes with alizarin glucoside ⬇️

scientific article published on April 20, 2013

Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers

scientific article published on 01 December 2006

Theoretical studies on the bonding and thermodynamic properties of Ge n Si m (m+n=5) clusters: the precursors of germanium/silicon nanomaterials

scientific article published on 01 April 2008

Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition

scientific article published on 15 November 2007

Theoretical study of spin-spin coupling across the hydrogen (O-H...N) bond in adenosine derivatives

scientific article published on 24 February 2009

Theoretical study of the electron affinities of the alkaline-earth tetramers possessing Td symmetry: Be4 and Mg4

scientific article published on 09 July 2005

Theoretical thermodynamics and the nature of interactions of the quasi-binary NaCl-SnCl(2) system

scientific article published on 01 November 2006

Thermodynamic properties of germanium/carbon microclusters

scientific article published on 01 December 2005

Thermodynamic studies of bromine-iodine competition in the formation of NaSnXYZ (X, Y, Z, = Br or I) complexes

scientific article published on 28 August 2007

Understanding the influence of low-frequency vibrations on the hydrogen bonds of acetic acid and acetamide dimers

scientific article

Unique bonding nature of carbon-substituted Be2 dimer inside the carbon (sp(2)) network

scientific article published on 17 July 2014

s-Block metallabenzene: aromaticity and hydrogen adsorption

scientific article

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