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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) surfacePawel Rodziewicz, Bernd MeyerChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 17, 2012
Kinetically controlled formation of formamide trimer from first principlesBartłomiej M Szyja, Anna Antoniou, Nikos L DoltsinisMagnetic Resonance in Chemistry : MRC|October 20, 2005
Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anionJames R Asher, Nikos L Doltsinis, Martin KauppJournal of Molecular Modeling|February 14, 2014
Structural flexibility of 4,4'-methylene diphenyl diisocyanate (4,4'-MDI): evidence from first principles calculationsPawel Rodziewicz, Jakub GoclonThe Journal of Physical Chemistry Letters|June 26, 2020
On-Surface Chemistry Induced by Long-Lived Excitons: (NO)2 Dissociation on C60Christian Schwermann, Steffen Linden, Nikos L Doltsinis, et al.The Journal of Chemical Physics|September 7, 2013
Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: application to photoswitchable helical foldamers in solutionMarcus Böckmann, Sebastian Braun, Nikos L Doltsinis, et al.Molecules (Basel, Switzerland)|October 29, 2020
Dynamic Structure and Stability of DNA Duplexes Bearing a Dinuclear Hg(II)-Mediated Base PairJim Bachmann, Isabell Schönrath, Jens Müller, et al.Physical Chemistry Chemical Physics : PCCP|May 19, 2021
Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cellsTobias Koch, Jim Bachmann, Tobias Lettmann, et al.The Journal of Chemical Physics|March 3, 2005
Targeted Car-Parrinello molecular dynamics: elucidating double proton transfer in formic acid dimerPhineus R L Markwick, Nikos L Doltsinis, Dominik MarxThe Journal of Chemical Physics|February 9, 2007
Probing irradiation induced DNA damage mechanisms using excited state Car-Parrinello molecular dynamicsPhineus R L Markwick, Nikos L Doltsinis, Jürgen SchlitterPageof 12