Showing results (1-10 of 10) with videos related to
Sort By:
Pageof 1
Physical Chemistry Chemical Physics : PCCP|August 13, 2013
When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulationsMadeleine Pincu, Brina Brauer, R Benny GerberThe Journal of Physical Chemistry. A|October 9, 2014
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?Manoj K Kesharwani, Brina Brauer, Jan M L MartinPhysical Chemistry Chemical Physics : PCCP|April 2, 2010
Sugar-salt and sugar-salt-water complexes: structure and dynamics of glucose-KNO3-(H2O)nMadeleine Pincu, Brina Brauer, Robert Benny Gerber, et al.Journal of Chemical Theory and Computation|November 21, 2015
Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent InteractionsBrina Brauer, Manoj K Kesharwani, Jan M L MartinPhysical Chemistry Chemical Physics : PCCP|March 8, 2016
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theoryBrina Brauer, Manoj K Kesharwani, Sebastian Kozuch, et al.Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|June 17, 2008
Vibrational spectroscopy of triacetone triperoxide (TATP): anharmonic fundamentals, overtones and combination bandsBrina Brauer, Faina Dubnikova, Yehuda Zeiri, et al.The Journal of Physical Chemistry. A|November 13, 2012
Revealing the hot bands in the regions of the N-H and C-H stretch fundamentals of pyrroleMichael Epshtein, Alexander Portnov, Nitzan Mayorkas, et al.The Journal of Physical Chemistry. A|March 12, 2011
Vibrational spectra of α-glucose, β-glucose, and sucrose: anharmonic calculations and experimentBrina Brauer, Madeleine Pincu, Victoria Buch, et al.The Journal of Physical Chemistry. A|June 3, 2011
Isotopic hydration of cellobiose: vibrational spectroscopy and dynamical simulationsMadeleine Pincu, Emilio J Cocinero, Nitzan Mayorkas, et al.The Journal of Physical Chemistry. A|July 13, 2006
Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplingsBrina Brauer, R Benny Gerber, Martin Kabelác, et al.Pageof 1