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The Journal of Physical Chemistry. A
|
February 21, 2020
Cation, Anion, and Radical Isomers of C<sub>4</sub>H<sub>4</sub>N: Computational Characterization and Implications for Astrophysical and Planetary Environments
Josie Hendrix, Partha P Bera, Timothy J Lee, et al.
Biophysical Journal
|
November 23, 2007
Protofibril assemblies of the arctic, Dutch, and Flemish mutants of the Alzheimer's Abeta1-40 peptide
Nicolas Lux Fawzi, Kevin L Kohlstedt, Yuka Okabe, et al.
The Journal of Chemical Physics
|
February 5, 2009
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
David Casanova, Lyudmila V Slipchenko, Anna I Krylov, et al.
Journal of the American Chemical Society
|
February 17, 2025
The Role of Interfaces and Charge for Chemical Reactivity in Microdroplets
R Allen LaCour, Joseph P Heindel, Ruoqi Zhao, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 7, 2020
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states
Katherine J Oosterbaan, Alec F White, Diptarka Hait, et al.
Journal of Chemical Theory and Computation
|
September 21, 2020
Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models
Songchen Tan, Itai Leven, Dong An, et al.
Journal of Chemical Theory and Computation
|
December 22, 2020
Modeling Molecules under Pressure with Gaussian Potentials
Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 5, 2014
Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments
Partha P Bera, Roberto Peverati, Martin Head-Gordon, et al.
Journal of Chemical Information and Modeling
|
February 6, 2026
More Accurate Binding Affinity Prediction Using Protein Homology and Ligand-Based Transfer Learning
Justin Purnomo, Caitlin Kim, Kunyang Sun, et al.
Journal of Chemical Theory and Computation
|
March 20, 2026
An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations
Anthony O Lara, Justin J Talbot, Zhe Wang, et al.
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Search research articles
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Showing results (341-350 of 626) with videos related to
Sort By:
Page
of 63
The Journal of Physical Chemistry. A
|
February 21, 2020
Cation, Anion, and Radical Isomers of C<sub>4</sub>H<sub>4</sub>N: Computational Characterization and Implications for Astrophysical and Planetary Environments
Josie Hendrix, Partha P Bera, Timothy J Lee, et al.
Biophysical Journal
|
November 23, 2007
Protofibril assemblies of the arctic, Dutch, and Flemish mutants of the Alzheimer's Abeta1-40 peptide
Nicolas Lux Fawzi, Kevin L Kohlstedt, Yuka Okabe, et al.
The Journal of Chemical Physics
|
February 5, 2009
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
David Casanova, Lyudmila V Slipchenko, Anna I Krylov, et al.
Journal of the American Chemical Society
|
February 17, 2025
The Role of Interfaces and Charge for Chemical Reactivity in Microdroplets
R Allen LaCour, Joseph P Heindel, Ruoqi Zhao, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 7, 2020
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states
Katherine J Oosterbaan, Alec F White, Diptarka Hait, et al.
Journal of Chemical Theory and Computation
|
September 21, 2020
Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models
Songchen Tan, Itai Leven, Dong An, et al.
Journal of Chemical Theory and Computation
|
December 22, 2020
Modeling Molecules under Pressure with Gaussian Potentials
Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 5, 2014
Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments
Partha P Bera, Roberto Peverati, Martin Head-Gordon, et al.
Journal of Chemical Information and Modeling
|
February 6, 2026
More Accurate Binding Affinity Prediction Using Protein Homology and Ligand-Based Transfer Learning
Justin Purnomo, Caitlin Kim, Kunyang Sun, et al.
Journal of Chemical Theory and Computation
|
March 20, 2026
An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations
Anthony O Lara, Justin J Talbot, Zhe Wang, et al.
Page
of 63