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Digital Discovery
|
June 14, 2023
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
Alessandra Toniato, Jan P Unsleber, Alain C Vaucher, et al.
Accounts of Chemical Research
|
December 17, 2021
Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
Alberto Baiardi, Stephanie A Grimmel, Miguel Steiner, et al.
Journal of Computational Chemistry
|
June 22, 2012
M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations
Thomas Weymuth, Moritz P Haag, Karin Kiewisch, et al.
The Journal of Physical Chemistry. A
|
October 3, 2024
Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Charlotte H Müller, Miguel Steiner, Jan P Unsleber, et al.
The Journal of Chemical Physics
|
March 1, 2023
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P Unsleber, Hongbin Liu, Leopold Talirz, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
July 26, 2018
Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity
Chengshuo Shen, Monika Srebro-Hooper, Thomas Weymuth, et al.
Journal of Chemical Theory and Computation
|
July 29, 2025
Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies
Moritz Bensberg, Marco Eckhoff, Raphael T Husistein, et al.
Journal of Chemical Theory and Computation
|
August 5, 2025
Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies
Moritz Bensberg, Marco Eckhoff, F Emil Thomasen, et al.
The Journal of Chemical Physics
|
June 10, 2024
SCINE-Software for chemical interaction networks
Thomas Weymuth, Jan P Unsleber, Paul L Türtscher, et al.
Journal of Chemical Theory and Computation
|
April 19, 2026
How to Use Quantum Computers for Biomolecular Free Energies
Jakob Günther, Thomas Weymuth, Moritz Bensberg, et al.
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Search research articles
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Showing results (11-20 of 20) with videos related to
Sort By:
Page
of 2
You have reached the last page of results.
This site can display upto 20 results.
Digital Discovery
|
June 14, 2023
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
Alessandra Toniato, Jan P Unsleber, Alain C Vaucher, et al.
Accounts of Chemical Research
|
December 17, 2021
Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
Alberto Baiardi, Stephanie A Grimmel, Miguel Steiner, et al.
Journal of Computational Chemistry
|
June 22, 2012
M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations
Thomas Weymuth, Moritz P Haag, Karin Kiewisch, et al.
The Journal of Physical Chemistry. A
|
October 3, 2024
Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Charlotte H Müller, Miguel Steiner, Jan P Unsleber, et al.
The Journal of Chemical Physics
|
March 1, 2023
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P Unsleber, Hongbin Liu, Leopold Talirz, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
July 26, 2018
Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity
Chengshuo Shen, Monika Srebro-Hooper, Thomas Weymuth, et al.
Journal of Chemical Theory and Computation
|
July 29, 2025
Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies
Moritz Bensberg, Marco Eckhoff, Raphael T Husistein, et al.
Journal of Chemical Theory and Computation
|
August 5, 2025
Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies
Moritz Bensberg, Marco Eckhoff, F Emil Thomasen, et al.
The Journal of Chemical Physics
|
June 10, 2024
SCINE-Software for chemical interaction networks
Thomas Weymuth, Jan P Unsleber, Paul L Türtscher, et al.
Journal of Chemical Theory and Computation
|
April 19, 2026
How to Use Quantum Computers for Biomolecular Free Energies
Jakob Günther, Thomas Weymuth, Moritz Bensberg, et al.
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