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The Journal of Chemical Physics
|
September 3, 2015
Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method
Debalina Sinha, Michele Pavanello
The Journal of Chemical Physics
|
January 8, 2021
Nonadiabatic couplings from a variational excited state method based on constrained DFT
Pablo Ramos, Michele Pavanello
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|
October 3, 2012
Progress in calculating the potential energy surface of H3+
Ludwik Adamowicz, Michele Pavanello
Journal of Chemical Theory and Computation
|
November 19, 2015
Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems
Pablo Ramos, Michele Pavanello
The Journal of Physical Chemistry Letters
|
April 22, 2021
Efficient DFT Solver for Nanoscale Simulations and Beyond
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Chemical Physics
|
June 24, 2016
Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical
Alessandro Genova, Davide Ceresoli, Michele Pavanello
The Journal of Physical Chemistry Letters
|
July 28, 2022
Density Embedding Method for Nanoscale Molecule-Metal Interfaces
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Chemical Physics
|
August 3, 2014
FDE-vdW: A van der Waals inclusive subsystem density-functional theory
Ruslan Kevorkyants, Henk Eshuis, Michele Pavanello
The Journal of Chemical Physics
|
November 10, 2014
Periodic subsystem density-functional theory
Alessandro Genova, Davide Ceresoli, Michele Pavanello
The Journal of Chemical Physics
|
May 17, 2018
Nonlocal kinetic energy functionals by functional integration
Wenhui Mi, Alessandro Genova, Michele Pavanello
Page
of 7
Search research articles
Search
Showing results (11-20 of 64) with videos related to
Sort By:
Page
of 7
The Journal of Chemical Physics
|
September 3, 2015
Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method
Debalina Sinha, Michele Pavanello
The Journal of Chemical Physics
|
January 8, 2021
Nonadiabatic couplings from a variational excited state method based on constrained DFT
Pablo Ramos, Michele Pavanello
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
|
October 3, 2012
Progress in calculating the potential energy surface of H3+
Ludwik Adamowicz, Michele Pavanello
Journal of Chemical Theory and Computation
|
November 19, 2015
Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems
Pablo Ramos, Michele Pavanello
The Journal of Physical Chemistry Letters
|
April 22, 2021
Efficient DFT Solver for Nanoscale Simulations and Beyond
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Chemical Physics
|
June 24, 2016
Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical
Alessandro Genova, Davide Ceresoli, Michele Pavanello
The Journal of Physical Chemistry Letters
|
July 28, 2022
Density Embedding Method for Nanoscale Molecule-Metal Interfaces
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The Journal of Chemical Physics
|
August 3, 2014
FDE-vdW: A van der Waals inclusive subsystem density-functional theory
Ruslan Kevorkyants, Henk Eshuis, Michele Pavanello
The Journal of Chemical Physics
|
November 10, 2014
Periodic subsystem density-functional theory
Alessandro Genova, Davide Ceresoli, Michele Pavanello
The Journal of Chemical Physics
|
May 17, 2018
Nonlocal kinetic energy functionals by functional integration
Wenhui Mi, Alessandro Genova, Michele Pavanello
Page
of 7