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The Journal of Chemical Physics
|
August 24, 2020
Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression
Sergei Manzhos, Pavlo Golub
Physical Chemistry Chemical Physics : PCCP
|
December 8, 2018
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning
Pavlo Golub, Sergei Manzhos
The Journal of Chemical Physics
|
October 27, 2016
Domain overlap matrices from plane-wave-based methods of electronic structure calculation
Pavlo Golub, Alexey I Baranov
Physical Chemistry Chemical Physics : PCCP
|
February 21, 2020
Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI: 10.1039/C9CP05951B
Daniel Koch, Yingqian Chen, Pavlo Golub, et al.
Journal of Chemical Theory and Computation
|
September 27, 2021
Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems
Pavlo Golub, Andrej Antalik, Libor Veis, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 14, 2019
Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts
Daniel Koch, Yingqian Chen, Pavlo Golub, et al.
The Journal of Physical Chemistry Letters
|
March 24, 2025
Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
Pavlo Golub, Chao Yang, Vojtěch Vlček, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 18, 2021
Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, <i>Phys. Chem. Chem. Phys.</i>, 2019, 22, DOI: 10.1039/C9CP05951B
Daniel Koch, Yingqian Chen, Pavlo Golub, et al.
The Journal of Physical Chemistry Letters
|
June 17, 2025
Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction
Michał Hapka, Aleksandra Tucholska, Marcin Modrzejewski, et al.
Advanced Materials (Deerfield Beach, Fla.)
|
November 27, 2018
A Quantum-Mechanical Map for Bonding and Properties in Solids
Jean-Yves Raty, Mathias Schumacher, Pavlo Golub, et al.
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Search research articles
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Showing results (1-10 of 18) with videos related to
Sort By:
Page
of 2
The Journal of Chemical Physics
|
August 24, 2020
Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression
Sergei Manzhos, Pavlo Golub
Physical Chemistry Chemical Physics : PCCP
|
December 8, 2018
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning
Pavlo Golub, Sergei Manzhos
The Journal of Chemical Physics
|
October 27, 2016
Domain overlap matrices from plane-wave-based methods of electronic structure calculation
Pavlo Golub, Alexey I Baranov
Physical Chemistry Chemical Physics : PCCP
|
February 21, 2020
Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI: 10.1039/C9CP05951B
Daniel Koch, Yingqian Chen, Pavlo Golub, et al.
Journal of Chemical Theory and Computation
|
September 27, 2021
Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems
Pavlo Golub, Andrej Antalik, Libor Veis, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 14, 2019
Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts
Daniel Koch, Yingqian Chen, Pavlo Golub, et al.
The Journal of Physical Chemistry Letters
|
March 24, 2025
Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
Pavlo Golub, Chao Yang, Vojtěch Vlček, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 18, 2021
Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, <i>Phys. Chem. Chem. Phys.</i>, 2019, 22, DOI: 10.1039/C9CP05951B
Daniel Koch, Yingqian Chen, Pavlo Golub, et al.
The Journal of Physical Chemistry Letters
|
June 17, 2025
Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction
Michał Hapka, Aleksandra Tucholska, Marcin Modrzejewski, et al.
Advanced Materials (Deerfield Beach, Fla.)
|
November 27, 2018
A Quantum-Mechanical Map for Bonding and Properties in Solids
Jean-Yves Raty, Mathias Schumacher, Pavlo Golub, et al.
Page
of 2