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Journal of Chemical Theory and Computation
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November 22, 2015
Generalized Born Solvation Model SM12
Aleksandr V Marenich, Christopher J Cramer, Donald G Truhlar
Journal of Chemical Theory and Computation
|
December 2, 2015
Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation
Aleksandr V Marenich, Christopher J Cramer, Donald G Truhlar
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 energetics
Bethany L Kormos, Christopher J Cramer, Wayne L Gladfelter
The Journal of Physical Chemistry. A
|
July 13, 2006
Quantum chemical characterization of the structures, thermochemical properties, and singlet-triplet splittings of didehydroquinolinium and didehydroisoquinolinium ions
John J Nash, Hilkka I Kenttämaa, Christopher J Cramer
Journal 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 States
Samat 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 temperature
Adam C Chamberlin, Christopher J Cramer, Donald G Truhlar
The Journal of Physical Chemistry. B
|
August 28, 2014
Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling
Aleksandr V Marenich, Christopher J Cramer, Donald G Truhlar
The Journal of Physical Chemistry. A
|
May 28, 2008
Quantum chemical characterization of the structures, thermochemical properties, and doublet-quartet splittings of tridehydropyridinium cations
John J Nash, Hilkka I Kenttämaa, Christopher J Cramer
Journal 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 Clusters
Casey P Kelly, Christopher J Cramer, Donald G Truhlar
The Journal of Physical Chemistry. A
|
August 25, 2006
Quantum chemical characterization of the vertical electron affinities of didehydroquinolinium and didehydroisoquinolinium cations
John J Nash, Hilkka I Kenttämaa, Christopher J Cramer
Page
of 28
Search research articles
Search
Showing results (51-60 of 271) with videos related to
Sort By:
Page
of 28
Journal of Chemical Theory and Computation
|
November 22, 2015
Generalized Born Solvation Model SM12
Aleksandr V Marenich, Christopher J Cramer, Donald G Truhlar
Journal of Chemical Theory and Computation
|
December 2, 2015
Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation
Aleksandr V Marenich, Christopher J Cramer, Donald G Truhlar
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 energetics
Bethany L Kormos, Christopher J Cramer, Wayne L Gladfelter
The Journal of Physical Chemistry. A
|
July 13, 2006
Quantum chemical characterization of the structures, thermochemical properties, and singlet-triplet splittings of didehydroquinolinium and didehydroisoquinolinium ions
John J Nash, Hilkka I Kenttämaa, Christopher J Cramer
Journal 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 States
Samat 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 temperature
Adam C Chamberlin, Christopher J Cramer, Donald G Truhlar
The Journal of Physical Chemistry. B
|
August 28, 2014
Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling
Aleksandr V Marenich, Christopher J Cramer, Donald G Truhlar
The Journal of Physical Chemistry. A
|
May 28, 2008
Quantum chemical characterization of the structures, thermochemical properties, and doublet-quartet splittings of tridehydropyridinium cations
John J Nash, Hilkka I Kenttämaa, Christopher J Cramer
Journal 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 Clusters
Casey P Kelly, Christopher J Cramer, Donald G Truhlar
The Journal of Physical Chemistry. A
|
August 25, 2006
Quantum chemical characterization of the vertical electron affinities of didehydroquinolinium and didehydroisoquinolinium cations
John J Nash, Hilkka I Kenttämaa, Christopher J Cramer
Page
of 28