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Journal of Chemical Theory and Computation
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March 26, 2020
Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques
Mauro Schilling, Richard A Cunha, Sandra Luber
Journal of Chemical Theory and Computation
|
December 6, 2022
Corrections to "A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds"
Ruocheng Han, Mauricio Rodríguez-Mayorga, Sandra Luber
Chemsuschem
|
September 24, 2017
Discovery of Open Cubane Core Structures for Biomimetic LnCo<sub>3</sub> (OR)<sub>4</sub> Water Oxidation Catalysts
Mauro Schilling, Florian H Hodel, Sandra Luber
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 13, 2009
Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy
Christoph R Jacob, Sandra Luber, Markus Reiher
Journal of Chemical Theory and Computation
|
May 1, 2023
Magnetic Interactions in a [Co(II)<sub>3</sub>Er(III)(OR)<sub>4</sub>] Model Cubane through Forefront Multiconfigurational Methods
Ruocheng Han, Sandra Luber, Giovanni Li Manni
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 25, 2008
Calculated Raman optical activity signatures of tryptophan side chains
Christoph R Jacob, Sandra Luber, Markus Reiher
Journal of Chemical Theory and Computation
|
January 4, 2021
A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds
Ruocheng Han, Mauricio Rodríguez-Mayorga, Sandra Luber
The Journal of Physical Chemistry. B
|
April 14, 2009
Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations
Christoph R Jacob, Sandra Luber, Markus Reiher
Journal of Chemical Theory and Computation
|
June 14, 2017
Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods
Florian H Hodel, Peter Deglmann, Sandra Luber
Npj Computational Materials
|
December 23, 2024
Predicting electronic screening for fast Koopmans spectral functional calculations
Yannick Schubert, Sandra Luber, Nicola Marzari, et al.
Page
of 11
Search research articles
Search
Showing results (61-70 of 103) with videos related to
Sort By:
Page
of 11
Journal of Chemical Theory and Computation
|
March 26, 2020
Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques
Mauro Schilling, Richard A Cunha, Sandra Luber
Journal of Chemical Theory and Computation
|
December 6, 2022
Corrections to "A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds"
Ruocheng Han, Mauricio Rodríguez-Mayorga, Sandra Luber
Chemsuschem
|
September 24, 2017
Discovery of Open Cubane Core Structures for Biomimetic LnCo<sub>3</sub> (OR)<sub>4</sub> Water Oxidation Catalysts
Mauro Schilling, Florian H Hodel, Sandra Luber
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 13, 2009
Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy
Christoph R Jacob, Sandra Luber, Markus Reiher
Journal of Chemical Theory and Computation
|
May 1, 2023
Magnetic Interactions in a [Co(II)<sub>3</sub>Er(III)(OR)<sub>4</sub>] Model Cubane through Forefront Multiconfigurational Methods
Ruocheng Han, Sandra Luber, Giovanni Li Manni
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 25, 2008
Calculated Raman optical activity signatures of tryptophan side chains
Christoph R Jacob, Sandra Luber, Markus Reiher
Journal of Chemical Theory and Computation
|
January 4, 2021
A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds
Ruocheng Han, Mauricio Rodríguez-Mayorga, Sandra Luber
The Journal of Physical Chemistry. B
|
April 14, 2009
Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations
Christoph R Jacob, Sandra Luber, Markus Reiher
Journal of Chemical Theory and Computation
|
June 14, 2017
Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods
Florian H Hodel, Peter Deglmann, Sandra Luber
Npj Computational Materials
|
December 23, 2024
Predicting electronic screening for fast Koopmans spectral functional calculations
Yannick Schubert, Sandra Luber, Nicola Marzari, et al.
Page
of 11