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Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
November 22, 2023
Electron traps and energy storage: modeling a bright path to the future
Renaldo T Moura
Journal of Molecular Modeling
|
March 13, 2024
Exploring Jahn-Teller distortions: a local vibrational mode perspective
Mateus Quintano, Renaldo T Moura, Elfi Kraka
Scientific Data
|
December 18, 2024
QM40, Realistic Quantum Mechanical Dataset for Machine Learning in Molecular Science
Ayesh Madushanka, Renaldo T Moura, Elfi Kraka
International Journal of Molecular Sciences
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April 13, 2023
Quantum Mechanical Assessment of Protein-Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory
Ayesh Madushanka, Renaldo T Moura, Niraj Verma, et al.
Journal of Computational Chemistry
|
November 28, 2024
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions
Carlos V Santos-Jr, Elfi Kraka, Renaldo T Moura
Journal of Computational Chemistry
|
January 27, 2024
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs <math> </math> UO <math> </math> Cl <math> </math> and UCl <math> </math> crystals
Filippo Bodo, Alessandro Erba, Elfi Kraka, et al.
Inorganic Chemistry
|
November 12, 2024
Conformation and Bonding of Lanthanide(III) Trihalides LnX<sub>3</sub> (Ln = La-Lu; X = F, Cl, Br): A Relativistic Local Vibrational Mode Study
Barbara M T C Peluzo, Renaldo T Moura, Elfi Kraka
Journal of Molecular Modeling
|
June 18, 2024
Extraction of uranyl from spent nuclear fuel wastewater via complexation-a local vibrational mode study
Bárbara M T C Peluzo, Renaldo T Moura, Elfi Kraka
The Journal of Physical Chemistry. A
|
December 6, 2022
Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems
Renaldo T Moura, Mateus Quintano, Juliana J Antonio, et al.
Journal of Molecular Modeling
|
October 15, 2020
Overlap properties of chemical bonds in generic systems including unusual bonding situations
Renaldo T Moura, Albano N Carneiro Neto, Oscar L Malta, et al.
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Search research articles
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Showing results (1-10 of 26) with videos related to
Sort By:
Page
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Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
November 22, 2023
Electron traps and energy storage: modeling a bright path to the future
Renaldo T Moura
Journal of Molecular Modeling
|
March 13, 2024
Exploring Jahn-Teller distortions: a local vibrational mode perspective
Mateus Quintano, Renaldo T Moura, Elfi Kraka
Scientific Data
|
December 18, 2024
QM40, Realistic Quantum Mechanical Dataset for Machine Learning in Molecular Science
Ayesh Madushanka, Renaldo T Moura, Elfi Kraka
International Journal of Molecular Sciences
|
April 13, 2023
Quantum Mechanical Assessment of Protein-Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory
Ayesh Madushanka, Renaldo T Moura, Niraj Verma, et al.
Journal of Computational Chemistry
|
November 28, 2024
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions
Carlos V Santos-Jr, Elfi Kraka, Renaldo T Moura
Journal of Computational Chemistry
|
January 27, 2024
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs <math> </math> UO <math> </math> Cl <math> </math> and UCl <math> </math> crystals
Filippo Bodo, Alessandro Erba, Elfi Kraka, et al.
Inorganic Chemistry
|
November 12, 2024
Conformation and Bonding of Lanthanide(III) Trihalides LnX<sub>3</sub> (Ln = La-Lu; X = F, Cl, Br): A Relativistic Local Vibrational Mode Study
Barbara M T C Peluzo, Renaldo T Moura, Elfi Kraka
Journal of Molecular Modeling
|
June 18, 2024
Extraction of uranyl from spent nuclear fuel wastewater via complexation-a local vibrational mode study
Bárbara M T C Peluzo, Renaldo T Moura, Elfi Kraka
The Journal of Physical Chemistry. A
|
December 6, 2022
Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems
Renaldo T Moura, Mateus Quintano, Juliana J Antonio, et al.
Journal of Molecular Modeling
|
October 15, 2020
Overlap properties of chemical bonds in generic systems including unusual bonding situations
Renaldo T Moura, Albano N Carneiro Neto, Oscar L Malta, et al.
Page
of 3