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Journal of Molecular Graphics & Modelling
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May 25, 2020
The mechanism of the reaction between MAO and TMA: DFT study of the electronic structure and characterization of transition states for [AlOMe]<sub>6</sub>, [AlOMe]<sub>9</sub> and [AlOMe]<sub>16</sub> cages
Vinícius Esteves Teixeira, Paolo Roberto Livotto
The Journal of Chemical Physics
|
December 21, 2004
Convergence of triples energy in CCSD(T) and CC3 calculations with correlation-consistent basis sets
Eduardo Fischli Laschuk, Paolo Roberto Livotto
Journal of Chemical Theory and Computation
|
November 18, 2015
Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions
Giacomo Prampolini, Paolo Roberto Livotto, Ivo Cacelli
Journal of Computational Chemistry
|
March 14, 2012
An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study
Ivo Cacelli, Antonella Cimoli, Paolo Roberto Livotto, et al.
Journal of Chemical Theory and Computation
|
October 7, 2016
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons
Giacomo Prampolini, Marco Campetella, Nicola De Mitri, et al.
The Journal of Physical Chemistry Letters
|
December 30, 2021
Predicting Spontaneous Orientational Self-Assembly: <i>In Silico</i> Design of Materials with Quantum Mechanically Derived Force Fields
Giacomo Prampolini, Leandro Greff da Silveira, J G Vilhena, et al.
Journal of Chemical Theory and Computation
|
July 25, 2018
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles
Leandro Greff da Silveira, Matheus Jacobs, Giacomo Prampolini, et al.
Journal of Chemical Theory and Computation
|
June 29, 2021
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation
J G Vilhena, Leandro Greff da Silveira, Paolo Roberto Livotto, et al.
Journal of Chemical Theory and Computation
|
January 5, 2018
Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach
Matheus Jacobs, Leandro Greff Da Silveira, Giacomo Prampolini, et al.
Journal of Chemical Theory and Computation
|
October 19, 2022
Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter
Leandro Greff da Silveira, Paolo Roberto Livotto, Daniele Padula, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
Journal of Molecular Graphics & Modelling
|
May 25, 2020
The mechanism of the reaction between MAO and TMA: DFT study of the electronic structure and characterization of transition states for [AlOMe]<sub>6</sub>, [AlOMe]<sub>9</sub> and [AlOMe]<sub>16</sub> cages
Vinícius Esteves Teixeira, Paolo Roberto Livotto
The Journal of Chemical Physics
|
December 21, 2004
Convergence of triples energy in CCSD(T) and CC3 calculations with correlation-consistent basis sets
Eduardo Fischli Laschuk, Paolo Roberto Livotto
Journal of Chemical Theory and Computation
|
November 18, 2015
Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions
Giacomo Prampolini, Paolo Roberto Livotto, Ivo Cacelli
Journal of Computational Chemistry
|
March 14, 2012
An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study
Ivo Cacelli, Antonella Cimoli, Paolo Roberto Livotto, et al.
Journal of Chemical Theory and Computation
|
October 7, 2016
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons
Giacomo Prampolini, Marco Campetella, Nicola De Mitri, et al.
The Journal of Physical Chemistry Letters
|
December 30, 2021
Predicting Spontaneous Orientational Self-Assembly: <i>In Silico</i> Design of Materials with Quantum Mechanically Derived Force Fields
Giacomo Prampolini, Leandro Greff da Silveira, J G Vilhena, et al.
Journal of Chemical Theory and Computation
|
July 25, 2018
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles
Leandro Greff da Silveira, Matheus Jacobs, Giacomo Prampolini, et al.
Journal of Chemical Theory and Computation
|
June 29, 2021
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation
J G Vilhena, Leandro Greff da Silveira, Paolo Roberto Livotto, et al.
Journal of Chemical Theory and Computation
|
January 5, 2018
Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach
Matheus Jacobs, Leandro Greff Da Silveira, Giacomo Prampolini, et al.
Journal of Chemical Theory and Computation
|
October 19, 2022
Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter
Leandro Greff da Silveira, Paolo Roberto Livotto, Daniele Padula, et al.
Page
of 2