List of works - Pawel Rodziewicz

A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule

scientific article published on 21 March 2015

A domino annulation reaction under Willgerodt-Kindler conditions

scientific article published on 28 May 2008

Ab initio molecular dynamics free-energy study of microhydration effects on the neutral-zwitterion equilibrium of phenylalanine

scientific article published on 01 September 2007

Ab initio studies of electron acceptor-donor interactions with blue- and red-shifted hydrogen bonds.

scientific article published in July 2005

Ab initio study of NMR shielding of alkali earth metal ions in water complexes and magnetic moments of alkali earth metal nuclei

scientific article

Adsorption of sulfur mustard on clean and water-saturated ZnO(101¯0): Structural diversity from first-principles calculations

scientific article published on 16 July 2020

Bis(2,2′:6′,2′′-terpyridine)ruthenium(II) bis(perchlorate) hemihydrate ⬇️

scientific article published on October 27, 2012

First-principles study of fluoroform adsorption on a hexagonal ice (0001) surface: weak hydrogen bonds-strong structural effects.

scientific article published on 24 June 2011

Formic acid dimerization: evidence for species diversity from first principles simulations.

scientific article published in June 2009

Interplay between molecule-molecule and molecule-substrate interactions: first-principles study of fluoroform aggregates on a hexagonal ice (0001) surface.

scientific article published on 26 November 2013

Intramolecular Hydrogen Bonds in Low-Molecular-Weight Polyethylene Glycol.

scientific article published on 11 February 2016

Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations

scientific article published on 29 June 2019

Solvation of diclofenac in water from atomistic molecular dynamics simulations - interplay between solute-solute and solute-solvent interactions.

scientific article published on 14 March 2018

Structural flexibility of 4,4'-methylene diphenyl diisocyanate (4,4'-MDI): evidence from first principles calculations

scientific article published on 13 February 2014

Structural flexibility of the sulfur mustard molecule at finite temperature from Car-Parrinello molecular dynamics simulations

scientific article published on 23 December 2015

Structural stability of diclofenac vs. inhibition activity from ab initio molecular dynamics simulations. Comparative study with ibuprofen and ketoprofen

article

Structural, Vibrational and Electronic Properties of Defective Single-Walled Carbon Nanotubes Functionalised with Carboxyl Groups: Theoretical Studies

scientific article published on 06 August 2015

Tris(1,10-phenanthroline-κ(2) N,N')ruthenium(II) bis-(perchlorate).

scientific article published on 30 November 2012

List of works by Pawel Rodziewicz