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Physical Chemistry Chemical Physics : PCCP
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November 28, 2013
Interplay between molecule-molecule and molecule-substrate interactions: first-principles study of fluoroform aggregates on a hexagonal ice (0001) surface
Pawel Rodziewicz, Bernd Meyer
Journal of Molecular Modeling
|
February 14, 2014
Structural flexibility of 4,4'-methylene diphenyl diisocyanate (4,4'-MDI): evidence from first principles calculations
Pawel Rodziewicz, Jakub Goclon
The Journal of Physical Chemistry. A
|
May 29, 2009
Formic acid dimerization: evidence for species diversity from first principles simulations
Pawel Rodziewicz, Nikos L Doltsinis
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
August 1, 2007
Ab initio molecular dynamics free-energy study of microhydration effects on the neutral-zwitterion equilibrium of phenylalanine
Pawel Rodziewicz, Nikos L Doltsinis
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
August 8, 2015
Structural, Vibrational and Electronic Properties of Defective Single-Walled Carbon Nanotubes Functionalised with Carboxyl Groups: Theoretical Studies
Jakub Goclon, Mariana Kozlowska, Pawel Rodziewicz
Journal of Molecular Modeling
|
July 1, 2019
Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations
Mariana Kozlowska, Bernd Meyer, Pawel Rodziewicz
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
July 1, 2026
Hydrazine Adsorption on Hexagonal Ice (0001): First-Principles Investigations on Stability, Dynamics, and Chirality Changes
Pawel Rodziewicz, Marta Polanska, Bernd Meyer
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 12, 2016
Intramolecular Hydrogen Bonds in Low-Molecular-Weight Polyethylene Glycol
Mariana Kozlowska, Jakub Goclon, Pawel Rodziewicz
Journal of Hazardous Materials
|
January 18, 2016
Structural flexibility of the sulfur mustard molecule at finite temperature from Car-Parrinello molecular dynamics simulations
Joanna Lach, Jakub Goclon, Pawel Rodziewicz
Journal of Molecular Modeling
|
March 21, 2015
A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule
Mariana Kozlowska, Jakub Goclon, Pawel Rodziewicz
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of 3
Search research articles
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Showing results (1-10 of 23) with videos related to
Sort By:
Page
of 3
Physical Chemistry Chemical Physics : PCCP
|
November 28, 2013
Interplay between molecule-molecule and molecule-substrate interactions: first-principles study of fluoroform aggregates on a hexagonal ice (0001) surface
Pawel Rodziewicz, Bernd Meyer
Journal of Molecular Modeling
|
February 14, 2014
Structural flexibility of 4,4'-methylene diphenyl diisocyanate (4,4'-MDI): evidence from first principles calculations
Pawel Rodziewicz, Jakub Goclon
The Journal of Physical Chemistry. A
|
May 29, 2009
Formic acid dimerization: evidence for species diversity from first principles simulations
Pawel Rodziewicz, Nikos L Doltsinis
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
August 1, 2007
Ab initio molecular dynamics free-energy study of microhydration effects on the neutral-zwitterion equilibrium of phenylalanine
Pawel Rodziewicz, Nikos L Doltsinis
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
August 8, 2015
Structural, Vibrational and Electronic Properties of Defective Single-Walled Carbon Nanotubes Functionalised with Carboxyl Groups: Theoretical Studies
Jakub Goclon, Mariana Kozlowska, Pawel Rodziewicz
Journal of Molecular Modeling
|
July 1, 2019
Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations
Mariana Kozlowska, Bernd Meyer, Pawel Rodziewicz
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
July 1, 2026
Hydrazine Adsorption on Hexagonal Ice (0001): First-Principles Investigations on Stability, Dynamics, and Chirality Changes
Pawel Rodziewicz, Marta Polanska, Bernd Meyer
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 12, 2016
Intramolecular Hydrogen Bonds in Low-Molecular-Weight Polyethylene Glycol
Mariana Kozlowska, Jakub Goclon, Pawel Rodziewicz
Journal of Hazardous Materials
|
January 18, 2016
Structural flexibility of the sulfur mustard molecule at finite temperature from Car-Parrinello molecular dynamics simulations
Joanna Lach, Jakub Goclon, Pawel Rodziewicz
Journal of Molecular Modeling
|
March 21, 2015
A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule
Mariana Kozlowska, Jakub Goclon, Pawel Rodziewicz
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of 3