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Journal of Chemical Theory and Computation
|
June 21, 2023
Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces
Philipp M Dohmen, Mila Krämer, Patrick Reiser, et al.
Journal of Chemical Theory and Computation
|
June 29, 2023
Dynamic Effects on Hole Transport in Amorphous Organic Semiconductors: a Combined QM/MM and kMC Study
Ali Deniz Özdemir, Samaneh Inanlou, Franz Symalla, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 17, 2012
Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study
Andreas Fuchs, Thomas Steinbrecher, Mario S Mommer, et al.
The Journal of Chemical Physics
|
December 3, 2008
Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach
Vladimír Lukes, Roland Solc, Mario Barbatti, et al.
The Journal of Chemical Physics
|
December 23, 2021
HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations
Orestis George Ziogos, Adam Kubas, Zdenek Futera, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 21, 2020
Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+<i>U</i> model on nickel coordination compounds
Stepan Stepanovic, Rui Lai, Marcus Elstner, et al.
The Journal of Physical Chemistry Letters
|
March 8, 2016
Relation between Dephasing Time and Energy Gap Fluctuations in Biomolecular Systems
Maria Ilaria Mallus, Mortaza Aghtar, Suryanarayanan Chandrasekaran, et al.
Journal of Chemical Theory and Computation
|
March 27, 2018
Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning
Julian J Kranz, Maximilian Kubillus, Raghunathan Ramakrishnan, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
May 28, 2020
Di- and Tetracyano-Substituted Pyrene-Fused Pyrazaacenes: Aggregation in the Solid State
Lucas Ueberricke, Ioana Ciubotaru, Farhad Ghalami, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 18, 2021
Electrostatic interactions contribute to the control of intramolecular thiol-disulfide isomerization in a protein
Denis Maag, Marina Putzu, Claudia L Gómez-Flores, et al.
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of 16
Search research articles
Search
Showing results (101-110 of 158) with videos related to
Sort By:
Page
of 16
Journal of Chemical Theory and Computation
|
June 21, 2023
Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces
Philipp M Dohmen, Mila Krämer, Patrick Reiser, et al.
Journal of Chemical Theory and Computation
|
June 29, 2023
Dynamic Effects on Hole Transport in Amorphous Organic Semiconductors: a Combined QM/MM and kMC Study
Ali Deniz Özdemir, Samaneh Inanlou, Franz Symalla, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 17, 2012
Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study
Andreas Fuchs, Thomas Steinbrecher, Mario S Mommer, et al.
The Journal of Chemical Physics
|
December 3, 2008
Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach
Vladimír Lukes, Roland Solc, Mario Barbatti, et al.
The Journal of Chemical Physics
|
December 23, 2021
HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations
Orestis George Ziogos, Adam Kubas, Zdenek Futera, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 21, 2020
Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+<i>U</i> model on nickel coordination compounds
Stepan Stepanovic, Rui Lai, Marcus Elstner, et al.
The Journal of Physical Chemistry Letters
|
March 8, 2016
Relation between Dephasing Time and Energy Gap Fluctuations in Biomolecular Systems
Maria Ilaria Mallus, Mortaza Aghtar, Suryanarayanan Chandrasekaran, et al.
Journal of Chemical Theory and Computation
|
March 27, 2018
Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning
Julian J Kranz, Maximilian Kubillus, Raghunathan Ramakrishnan, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
May 28, 2020
Di- and Tetracyano-Substituted Pyrene-Fused Pyrazaacenes: Aggregation in the Solid State
Lucas Ueberricke, Ioana Ciubotaru, Farhad Ghalami, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 18, 2021
Electrostatic interactions contribute to the control of intramolecular thiol-disulfide isomerization in a protein
Denis Maag, Marina Putzu, Claudia L Gómez-Flores, et al.
Page
of 16