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Physical Chemistry Chemical Physics : PCCP
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September 21, 2019
Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases
Mathias Rapacioli, Fernand Spiegelman, Nathalie Tarrat
The Journal of Physical Chemistry. A
|
March 24, 2018
Melting of the Au<sub>20</sub> Gold Cluster: Does Charge Matter?
Mathias Rapacioli, Nathalie Tarrat, Fernand Spiegelman
The Journal of Physical Chemistry. A
|
October 8, 2019
Structures and Energetics of Neutral and Cationic Pyrene Clusters
Léo Dontot, Fernand Spiegelman, Mathias Rapacioli
The Journal of Chemical Physics
|
June 6, 2018
Au<sub>147</sub> nanoparticles: Ordered or amorphous?
Nathalie Tarrat, Mathias Rapacioli, Fernand Spiegelman
Journal of Chemical Theory and Computation
|
November 24, 2015
Automatic Differentiation of the Energy within Self-consistent Tight-Binding Methods
Antonio Gamboa, Mathias Rapacioli, Fernand Spiegelman
Journal of Chemical Theory and Computation
|
November 19, 2015
A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding
Anthony Scemama, Nicolas Renon, Mathias Rapacioli
Physical Chemistry Chemical Physics : PCCP
|
November 7, 2023
Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons
Mathias Rapacioli, Maysa Yusef Buey, Fernand Spiegelman
Journal of Chemical Theory and Computation
|
November 26, 2015
Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
Mathias Rapacioli, Fernand Spiegelman, Anthony Scemama, et al.
The Journal of Chemical Physics
|
February 24, 2020
Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge
Evgeny Posenitskiy, Mathias Rapacioli, Didier Lemoine, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 12, 2016
An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters
Léo Dontot, Nicolas Suaud, Mathias Rapacioli, et al.
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of 5
Search research articles
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Showing results (1-10 of 46) with videos related to
Sort By:
Page
of 5
Physical Chemistry Chemical Physics : PCCP
|
September 21, 2019
Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases
Mathias Rapacioli, Fernand Spiegelman, Nathalie Tarrat
The Journal of Physical Chemistry. A
|
March 24, 2018
Melting of the Au<sub>20</sub> Gold Cluster: Does Charge Matter?
Mathias Rapacioli, Nathalie Tarrat, Fernand Spiegelman
The Journal of Physical Chemistry. A
|
October 8, 2019
Structures and Energetics of Neutral and Cationic Pyrene Clusters
Léo Dontot, Fernand Spiegelman, Mathias Rapacioli
The Journal of Chemical Physics
|
June 6, 2018
Au<sub>147</sub> nanoparticles: Ordered or amorphous?
Nathalie Tarrat, Mathias Rapacioli, Fernand Spiegelman
Journal of Chemical Theory and Computation
|
November 24, 2015
Automatic Differentiation of the Energy within Self-consistent Tight-Binding Methods
Antonio Gamboa, Mathias Rapacioli, Fernand Spiegelman
Journal of Chemical Theory and Computation
|
November 19, 2015
A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding
Anthony Scemama, Nicolas Renon, Mathias Rapacioli
Physical Chemistry Chemical Physics : PCCP
|
November 7, 2023
Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons
Mathias Rapacioli, Maysa Yusef Buey, Fernand Spiegelman
Journal of Chemical Theory and Computation
|
November 26, 2015
Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
Mathias Rapacioli, Fernand Spiegelman, Anthony Scemama, et al.
The Journal of Chemical Physics
|
February 24, 2020
Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge
Evgeny Posenitskiy, Mathias Rapacioli, Didier Lemoine, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 12, 2016
An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters
Léo Dontot, Nicolas Suaud, Mathias Rapacioli, et al.
Page
of 5