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Journal of Computational Chemistry
|
February 14, 2008
A versatile AMBER-Gaussian QM/MM interface through PUPIL
Juan Torras, Gustavo de M Seabra, Erik Deumens, et al.
The Journal of Physical Chemistry. A
|
December 6, 2024
Magnetic and Thermodynamic Computations for Supramolecular Assemblies between a Cr(III) and Fe(III) Single-Ion Magnet and an Fe(II) Spin-Crossover Complex
Angel Albavera-Mata, Shuanglong Liu, Hai-Ping Cheng, et al.
The Journal of Chemical Physics
|
June 15, 2007
Fracture, water dissociation, and proton conduction in SiO2 nanochains
Chao Cao, Yao He, Juan Torras, et al.
The Journal of Chemical Physics
|
April 17, 2012
Improved constraint satisfaction in a simple generalized gradient approximation exchange functional
Alberto Vela, Juan C Pacheco-Kato, José L Gázquez, et al.
Journal of Chemical Theory and Computation
|
April 1, 2025
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification
Angel Albavera-Mata, Pawan Prakash, Jason B Gibson, et al.
Page
of 4
Search research articles
Search
Showing results (31-40 of 35) with videos related to
Sort By:
Page
of 4
You have reached the last page of results.
This site can display upto 35 results.
Journal of Computational Chemistry
|
February 14, 2008
A versatile AMBER-Gaussian QM/MM interface through PUPIL
Juan Torras, Gustavo de M Seabra, Erik Deumens, et al.
The Journal of Physical Chemistry. A
|
December 6, 2024
Magnetic and Thermodynamic Computations for Supramolecular Assemblies between a Cr(III) and Fe(III) Single-Ion Magnet and an Fe(II) Spin-Crossover Complex
Angel Albavera-Mata, Shuanglong Liu, Hai-Ping Cheng, et al.
The Journal of Chemical Physics
|
June 15, 2007
Fracture, water dissociation, and proton conduction in SiO2 nanochains
Chao Cao, Yao He, Juan Torras, et al.
The Journal of Chemical Physics
|
April 17, 2012
Improved constraint satisfaction in a simple generalized gradient approximation exchange functional
Alberto Vela, Juan C Pacheco-Kato, José L Gázquez, et al.
Journal of Chemical Theory and Computation
|
April 1, 2025
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification
Angel Albavera-Mata, Pawan Prakash, Jason B Gibson, et al.
Page
of 4