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1.
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles.
J Chem Phys
; 150(23): 234113, 2019 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-31228912
2.
An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study.
J Comput Chem
; 33(10): 1055-67, 2012 Apr 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-22410966
3.
Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter.
J Chem Theory Comput
; 18(11): 6905-6919, 2022 Nov 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-36260420
4.
Predicting Spontaneous Orientational Self-Assembly: In Silico Design of Materials with Quantum Mechanically Derived Force Fields.
J Phys Chem Lett
; 13(1): 243-250, 2022 Jan 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-34968058
5.
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation.
J Chem Theory Comput
; 17(7): 4449-4464, 2021 Jul 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-34185536
6.
The mechanism of the reaction between MAO and TMA: DFT study of the electronic structure and characterization of transition states for [AlOMe]6, [AlOMe]9 and [AlOMe]16 cages.
J Mol Graph Model
; 99: 107626, 2020 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-32447271
7.
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles.
J Chem Theory Comput
; 14(9): 4884-4900, 2018 Sep 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-30040902
8.
Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach.
J Chem Theory Comput
; 14(2): 543-556, 2018 Feb 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-29300481
9.
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.
J Chem Theory Comput
; 12(11): 5525-5540, 2016 Nov 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-27709949
10.
Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions.
J Chem Theory Comput
; 11(11): 5182-96, 2015 Nov 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-26574315
11.
Convergence of triples energy in CCSD(T) and CC3 calculations with correlation-consistent basis sets.
J Chem Phys
; 121(24): 12146-50, 2004 Dec 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-15606232
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