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Journal of Chemical Theory and Computation
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December 18, 2023
Predicting the FCI Energy of Large Systems to Chemical Accuracy from Restricted Active Space Density Matrix Renormalization Group Calculations
Gero Friesecke, Gergely Barcza, Örs Legeza
Journal of Computational Chemistry
|
October 6, 2022
Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn-Sham orbitals be more beneficial than Hartree-Fock orbitals?
Zsolt Benedek, Paula Timár, Tibor Szilvási, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 28, 2016
Hückel-Hubbard-Ohno modeling of π-bonds in ethene and ethyne with application to trans-polyacetylene
Máté Timár, Gergely Barcza, Florian Gebhard, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Orbital Entanglement in Bond-Formation Processes
Katharina Boguslawski, Paweł Tecmer, Gergely Barcza, et al.
Scientific Reports
|
May 24, 2017
The correlation theory of the chemical bond
Szilárd Szalay, Gergely Barcza, Tibor Szilvási, et al.
Nanoscale
|
February 9, 2024
First-principles theory of the nitrogen interstitial in hBN: a plausible model for the blue emitter
Ádám Ganyecz, Rohit Babar, Zsolt Benedek, et al.
The Journal of Chemical Physics
|
June 3, 2019
Quantum information-based analysis of electron-deficient bonds
Jan Brandejs, Libor Veis, Szilárd Szalay, et al.
Journal of Chemical Theory and Computation
|
January 13, 2021
DMRG on Top of Plane-Wave Kohn-Sham Orbitals: A Case Study of Defected Boron Nitride
Gergely Barcza, Viktor Ivády, Tibor Szilvási, et al.
Journal of Chemical Theory and Computation
|
September 12, 2025
Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution
Ádám Ganyecz, Zsolt Benedek, Klára Petrov, et al.
The Journal of Physical Chemistry. A
|
December 15, 2022
Toward Large-Scale Restricted Active Space Calculations Inspired by the Schmidt Decomposition
Gergely Barcza, Miklós Antal Werner, Gergely Zaránd, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
December 18, 2023
Predicting the FCI Energy of Large Systems to Chemical Accuracy from Restricted Active Space Density Matrix Renormalization Group Calculations
Gero Friesecke, Gergely Barcza, Örs Legeza
Journal of Computational Chemistry
|
October 6, 2022
Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn-Sham orbitals be more beneficial than Hartree-Fock orbitals?
Zsolt Benedek, Paula Timár, Tibor Szilvási, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 28, 2016
Hückel-Hubbard-Ohno modeling of π-bonds in ethene and ethyne with application to trans-polyacetylene
Máté Timár, Gergely Barcza, Florian Gebhard, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Orbital Entanglement in Bond-Formation Processes
Katharina Boguslawski, Paweł Tecmer, Gergely Barcza, et al.
Scientific Reports
|
May 24, 2017
The correlation theory of the chemical bond
Szilárd Szalay, Gergely Barcza, Tibor Szilvási, et al.
Nanoscale
|
February 9, 2024
First-principles theory of the nitrogen interstitial in hBN: a plausible model for the blue emitter
Ádám Ganyecz, Rohit Babar, Zsolt Benedek, et al.
The Journal of Chemical Physics
|
June 3, 2019
Quantum information-based analysis of electron-deficient bonds
Jan Brandejs, Libor Veis, Szilárd Szalay, et al.
Journal of Chemical Theory and Computation
|
January 13, 2021
DMRG on Top of Plane-Wave Kohn-Sham Orbitals: A Case Study of Defected Boron Nitride
Gergely Barcza, Viktor Ivády, Tibor Szilvási, et al.
Journal of Chemical Theory and Computation
|
September 12, 2025
Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution
Ádám Ganyecz, Zsolt Benedek, Klára Petrov, et al.
The Journal of Physical Chemistry. A
|
December 15, 2022
Toward Large-Scale Restricted Active Space Calculations Inspired by the Schmidt Decomposition
Gergely Barcza, Miklós Antal Werner, Gergely Zaránd, et al.
Page
of 1