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The Journal of Physical Chemistry Letters
|
May 5, 2023
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
Philipp Pracht, Christoph Bannwarth
Journal of Chemical Theory and Computation
|
September 19, 2022
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
Philipp Pracht, Christoph Bannwarth
Journal of Chemical Theory and Computation
|
July 15, 2025
Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification
Pit Steinbach, Christoph Bannwarth
Journal of Chemical Information and Modeling
|
August 19, 2025
An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features
Ying Chen, Christoph Bannwarth
Physical Chemistry Chemical Physics : PCCP
|
June 3, 2024
Combining low-cost electronic structure theory and low-cost parallel computing architecture
Pit Steinbach, Christoph Bannwarth
The Journal of Chemical Physics
|
August 8, 2016
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
Stefan Grimme, Christoph Bannwarth
The Journal of Physical Chemistry. A
|
March 24, 2015
Electronic circular dichroism of highly conjugated π-systems: breakdown of the Tamm-Dancoff/configuration interaction singles approximation
Christoph Bannwarth, Stefan Grimme
The Journal of Chemical Physics
|
February 22, 2023
SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods
Christoph Bannwarth, Todd J Martínez
Journal of Chemical Theory and Computation
|
April 19, 2017
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)
Stefan Grimme, Christoph Bannwarth, Philip Shushkov
Journal of the American Chemical Society
|
August 12, 2017
Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation
Jakob Seibert, Christoph Bannwarth, Stefan Grimme
Page
of 6
Search research articles
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Showing results (1-10 of 58) with videos related to
Sort By:
Page
of 6
The Journal of Physical Chemistry Letters
|
May 5, 2023
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding Methods
Philipp Pracht, Christoph Bannwarth
Journal of Chemical Theory and Computation
|
September 19, 2022
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
Philipp Pracht, Christoph Bannwarth
Journal of Chemical Theory and Computation
|
July 15, 2025
Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification
Pit Steinbach, Christoph Bannwarth
Journal of Chemical Information and Modeling
|
August 19, 2025
An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features
Ying Chen, Christoph Bannwarth
Physical Chemistry Chemical Physics : PCCP
|
June 3, 2024
Combining low-cost electronic structure theory and low-cost parallel computing architecture
Pit Steinbach, Christoph Bannwarth
The Journal of Chemical Physics
|
August 8, 2016
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
Stefan Grimme, Christoph Bannwarth
The Journal of Physical Chemistry. A
|
March 24, 2015
Electronic circular dichroism of highly conjugated π-systems: breakdown of the Tamm-Dancoff/configuration interaction singles approximation
Christoph Bannwarth, Stefan Grimme
The Journal of Chemical Physics
|
February 22, 2023
SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods
Christoph Bannwarth, Todd J Martínez
Journal of Chemical Theory and Computation
|
April 19, 2017
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)
Stefan Grimme, Christoph Bannwarth, Philip Shushkov
Journal of the American Chemical Society
|
August 12, 2017
Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation
Jakob Seibert, Christoph Bannwarth, Stefan Grimme
Page
of 6