Correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse nonequilibrium molecular dynamics—Crystal orbital analysis
Alaghemandi, Mohammad, Schulte, Joachim, Leroy, Frédéric, Müller‐plathe, Florian, Böhm, Michael C
Published in Journal of computational chemistry (15.01.2011)
Published in Journal of computational chemistry (15.01.2011)
Get full text
Journal Article
Nuclear quantum effects in calculated NMR shieldings of ethylene; a Feynman path integral – ab initio study
Böhm, Michael C, Schulte, Joachim, Ramı́rez, Rafael
Published in Chemical physics letters (15.12.2000)
Published in Chemical physics letters (15.12.2000)
Get full text
Journal Article
Structural and thermochemical properties of a photoresponsive spiropyran and merocyanine pair: Basis set and solvent dependence in density functional predictions
Balasubramanian, Ganesh, Schulte, Joachim, Müller-Plathe, Florian, Böhm, Michael C.
Published in Chemical physics letters (03.12.2012)
Published in Chemical physics letters (03.12.2012)
Get full text
Journal Article
Influence of longitudinal isotope substitution on the thermal conductivity of carbon nanotubes: results of nonequilibrium molecular dynamics and local density functional calculations
Leroy, Frédéric, Schulte, Joachim, Balasubramanian, Ganesh, Böhm, Michael C
Published in The Journal of chemical physics (14.04.2014)
Published in The Journal of chemical physics (14.04.2014)
Get more information
Journal Article