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Journal of Computer-Aided Molecular Design
|
October 17, 2018
SAMPL6 challenge results from <math> </math> predictions based on a general Gaussian process model
Caitlin C Bannan, David L Mobley, A Geoffrey Skillman
Journal of Chemical Theory and Computation
|
July 20, 2016
Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water
Caitlin C Bannan, Gaetano Calabró, Daisy Y Kyu, et al.
Journal of Computer-Aided Molecular Design
|
September 29, 2016
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge
Caitlin C Bannan, Kalistyn H Burley, Michael Chiu, et al.
Structural Dynamics (Melville, N.Y.)
|
May 10, 2016
Investigating vibrational relaxation in cyanide-bridged transition metal mixed-valence complexes using two-dimensional infrared and infrared pump-probe spectroscopies
Karla M Slenkamp, Michael S Lynch, Jennifer F Brookes, et al.
Journal of Computer-Aided Molecular Design
|
January 28, 2021
Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters
Jordan N Ehrman, Victoria T Lim, Caitlin C Bannan, et al.
The Journal of Chemical Physics
|
March 5, 2014
Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy
Karla M Slenkamp, Michael S Lynch, Benjamin E Van Kuiken, et al.
Journal of Chemical Theory and Computation
|
December 5, 2018
Toward Learned Chemical Perception of Force Field Typing Rules
Camila Zanette, Caitlin C Bannan, Christopher I Bayly, et al.
Journal of Chemical Theory and Computation
|
October 24, 2018
Escaping Atom Types in Force Fields Using Direct Chemical Perception
David L Mobley, Caitlin C Bannan, Andrea Rizzi, et al.
Journal of Chemical Theory and Computation
|
September 22, 2021
Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field
Yudong Qiu, Daniel G A Smith, Simon Boothroyd, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Journal of Computer-Aided Molecular Design
|
October 17, 2018
SAMPL6 challenge results from <math> </math> predictions based on a general Gaussian process model
Caitlin C Bannan, David L Mobley, A Geoffrey Skillman
Journal of Chemical Theory and Computation
|
July 20, 2016
Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water
Caitlin C Bannan, Gaetano Calabró, Daisy Y Kyu, et al.
Journal of Computer-Aided Molecular Design
|
September 29, 2016
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge
Caitlin C Bannan, Kalistyn H Burley, Michael Chiu, et al.
Structural Dynamics (Melville, N.Y.)
|
May 10, 2016
Investigating vibrational relaxation in cyanide-bridged transition metal mixed-valence complexes using two-dimensional infrared and infrared pump-probe spectroscopies
Karla M Slenkamp, Michael S Lynch, Jennifer F Brookes, et al.
Journal of Computer-Aided Molecular Design
|
January 28, 2021
Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters
Jordan N Ehrman, Victoria T Lim, Caitlin C Bannan, et al.
The Journal of Chemical Physics
|
March 5, 2014
Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy
Karla M Slenkamp, Michael S Lynch, Benjamin E Van Kuiken, et al.
Journal of Chemical Theory and Computation
|
December 5, 2018
Toward Learned Chemical Perception of Force Field Typing Rules
Camila Zanette, Caitlin C Bannan, Christopher I Bayly, et al.
Journal of Chemical Theory and Computation
|
October 24, 2018
Escaping Atom Types in Force Fields Using Direct Chemical Perception
David L Mobley, Caitlin C Bannan, Andrea Rizzi, et al.
Journal of Chemical Theory and Computation
|
September 22, 2021
Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field
Yudong Qiu, Daniel G A Smith, Simon Boothroyd, et al.
Page
of 1