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Journal of Chemical Information and Modeling
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April 8, 2026
aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials
Tobias Henkes, Shubham Sharma, Alexandre Tkatchenko, et al.
Physical Review Letters
|
August 11, 2018
Phonon-Polariton Mediated Thermal Radiation and Heat Transfer among Molecules and Macroscopic Bodies: Nonlocal Electromagnetic Response at Mesoscopic Scales
Prashanth S Venkataram, Jan Hermann, Alexandre Tkatchenko, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2015
Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters
Noa Marom, Thomas Körzdörfer, Xinguo Ren, et al.
Journal of Chemical Theory and Computation
|
April 20, 2026
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
Mathias Hilfiker, Leonardo Medrano Sandonas, Alexandre Tkatchenko, et al.
Physical Review Letters
|
May 16, 2015
Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional
Nicola Ferri, Robert A DiStasio, Alberto Ambrosetti, et al.
Journal of Chemical Theory and Computation
|
January 9, 2020
Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)
Igor Poltavsky, Venkat Kapil, Michele Ceriotti, et al.
Physical Review Letters
|
May 1, 2012
Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems
Victor G Ruiz, Wei Liu, Egbert Zojer, et al.
Nature Communications
|
July 11, 2023
Author Correction: Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
The Journal of Chemical Physics
|
July 2, 2018
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Tristan Bereau, Robert A DiStasio, Alexandre Tkatchenko, et al.
Physical Review Letters
|
January 17, 2012
Van der Waals interactions in ionic and semiconductor solids
Guo-Xu Zhang, Alexandre Tkatchenko, Joachim Paier, et al.
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Search research articles
Search
Showing results (91-100 of 199) with videos related to
Sort By:
Page
of 20
Journal of Chemical Information and Modeling
|
April 8, 2026
aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials
Tobias Henkes, Shubham Sharma, Alexandre Tkatchenko, et al.
Physical Review Letters
|
August 11, 2018
Phonon-Polariton Mediated Thermal Radiation and Heat Transfer among Molecules and Macroscopic Bodies: Nonlocal Electromagnetic Response at Mesoscopic Scales
Prashanth S Venkataram, Jan Hermann, Alexandre Tkatchenko, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2015
Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters
Noa Marom, Thomas Körzdörfer, Xinguo Ren, et al.
Journal of Chemical Theory and Computation
|
April 20, 2026
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
Mathias Hilfiker, Leonardo Medrano Sandonas, Alexandre Tkatchenko, et al.
Physical Review Letters
|
May 16, 2015
Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional
Nicola Ferri, Robert A DiStasio, Alberto Ambrosetti, et al.
Journal of Chemical Theory and Computation
|
January 9, 2020
Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)
Igor Poltavsky, Venkat Kapil, Michele Ceriotti, et al.
Physical Review Letters
|
May 1, 2012
Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems
Victor G Ruiz, Wei Liu, Egbert Zojer, et al.
Nature Communications
|
July 11, 2023
Author Correction: Efficient interatomic descriptors for accurate machine learning force fields of extended molecules
Adil Kabylda, Valentin Vassilev-Galindo, Stefan Chmiela, et al.
The Journal of Chemical Physics
|
July 2, 2018
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Tristan Bereau, Robert A DiStasio, Alexandre Tkatchenko, et al.
Physical Review Letters
|
January 17, 2012
Van der Waals interactions in ionic and semiconductor solids
Guo-Xu Zhang, Alexandre Tkatchenko, Joachim Paier, et al.
Page
of 20