Showing results (131-140 of 332) with videos related to
Sort By:
Pageof 34
The Journal of Physical Chemistry. A|January 13, 2006
Pseudo-two-dimensional structures (HXYH)3n2H6n (XY = GaN, SiC, GeC, SiSi, or GeGe; n = 1-3): density functional characterization of structures and energeticsBethany L Kormos, Christopher J Cramer, Wayne L GladfelterThe Journal of Physical Chemistry. A|July 13, 2006
Quantum chemical characterization of the structures, thermochemical properties, and singlet-triplet splittings of didehydroquinolinium and didehydroisoquinolinium ionsJohn J Nash, Hilkka I Kenttämaa, Christopher J CramerJournal of Chemical Theory and Computation|November 19, 2015
Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of StatesSamat Tussupbayev, Niranjan Govind, Kenneth Lopata, et al.The Journal of Physical Chemistry. B|March 17, 2006
Predicting aqueous free energies of solvation as functions of temperatureAdam C Chamberlin, Christopher J Cramer, Donald G TruhlarThe Journal of Physical Chemistry. B|August 28, 2014
Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics samplingAleksandr V Marenich, Christopher J Cramer, Donald G TruhlarThe Journal of Physical Chemistry. A|May 28, 2008
Quantum chemical characterization of the structures, thermochemical properties, and doublet-quartet splittings of tridehydropyridinium cationsJohn J Nash, Hilkka I Kenttämaa, Christopher J CramerJournal of Chemical Theory and Computation|December 4, 2015
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water ClustersCasey P Kelly, Christopher J Cramer, Donald G TruhlarThe Journal of Physical Chemistry. A|August 25, 2006
Quantum chemical characterization of the vertical electron affinities of didehydroquinolinium and didehydroisoquinolinium cationsJohn J Nash, Hilkka I Kenttämaa, Christopher J CramerJournal of the American Chemical Society|March 2, 2006
Theoretical investigation of enolborane addition to alpha-heteroatom-substituted aldehydes. Relevance of the Cornforth and polar Felkin-Anh models for asymmetric inductionVictor J Cee, Christopher J Cramer, David A EvansThe Journal of Physical Chemistry. A|February 17, 2006
Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constantsCasey P Kelly, Christopher J Cramer, Donald G TruhlarPageof 34