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Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study
Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study
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Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study

Xu, Yulong ; Zhang, Jingxue ; Wang, Dunyou

The Journal of chemical physics, 2015-06, Vol.142 (24), p.244505-244505 [Periódico revisado por pares]

United States: American Institute of Physics

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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations
MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations
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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

Cárdenas, Gustavo ; Lucia‐Tamudo, Jesús ; Mateo‐delaFuente, Henar ; Palmisano, Vito F. ; Anguita‐Ortiz, Nuria ; Ruano, Lorena ; Pérez‐Barcia, Álvaro ; Díaz‐Tendero, Sergio ; Mandado, Marcos ; Nogueira, Juan J.

Journal of computational chemistry, 2023-02, Vol.44 (4), p.516-533 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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The Retaining Mechanism of Xylose Transfer Catalyzed by Xyloside α‑1,3-Xylosyltransferase (XXYLT1): a Quantum Mechanics/Molecular Mechanics Study
The Retaining Mechanism of Xylose Transfer Catalyzed by Xyloside α‑1,3-Xylosyltransferase (XXYLT1): a Quantum Mechanics/Molecular Mechanics Study
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The Retaining Mechanism of Xylose Transfer Catalyzed by Xyloside α‑1,3-Xylosyltransferase (XXYLT1): a Quantum Mechanics/Molecular Mechanics Study

Yan, Lijuan ; Liu, Yongjun

Journal of chemical information and modeling, 2020-03, Vol.60 (3), p.1585-1594 [Periódico revisado por pares]

United States: American Chemical Society

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4
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
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Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Lewars, Errol G

Cham: Springer International Publishing AG 2016

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Theoretical investigations of a platinum-water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulations
Theoretical investigations of a platinum-water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulations
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Theoretical investigations of a platinum-water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulations

Hardikar, R. P ; Mondal, Unmesh ; Thakkar, Foram M ; Roy, Sudip ; Ghosh, Prasenjit

Physical chemistry chemical physics : PCCP, 2019-11, Vol.21 (44), p.24345-24353 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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6
Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F− + CH3I reaction in aqueous solution
Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F− + CH3I reaction in aqueous solution
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Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F− + CH3I reaction in aqueous solution

Liu, Peng ; Zhang, Jingxue ; Wang, Dunyou

Physical chemistry chemical physics : PCCP, 2017-06, Vol.19 (22), p.14358-14365 [Periódico revisado por pares]

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7
CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study
CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study
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CO bonding in hexa‐ and pentacoordinate carboxy‐neuroglobin: A quantum mechanics/molecular mechanics and local vibrational mode study

Freindorf, Marek ; Delgado, Alexis Antoinette Ann ; Kraka, Elfi

Journal of computational chemistry, 2022-09, Vol.43 (25), p.1725-1746 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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8
Quantum Mechanics/Molecular Mechanics Studies on the Mechanism of Action of Cofactor Pyridoxal 5′-Phosphate in Ornithine 4,5-Aminomutase
Quantum Mechanics/Molecular Mechanics Studies on the Mechanism of Action of Cofactor Pyridoxal 5′-Phosphate in Ornithine 4,5-Aminomutase
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Quantum Mechanics/Molecular Mechanics Studies on the Mechanism of Action of Cofactor Pyridoxal 5′-Phosphate in Ornithine 4,5-Aminomutase

Pang, Jiayun ; Scrutton, Nigel S. ; Sutcliffe, Michael J.

Chemistry : a European journal, 2014-09, Vol.20 (36), p.11390-11401 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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9
A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry
A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry
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A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry

Zev, Shani ; Gupta, Prashant Kumar ; Pahima, Efrat ; Major, Dan Thomas

Journal of chemical theory and computation, 2022-01, Vol.18 (1), p.167-178 [Periódico revisado por pares]

United States: American Chemical Society

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10
Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks
Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks
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Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks

Shen, Lin ; Yang, Weitao

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1442-1455 [Periódico revisado por pares]

United States: American Chemical Society

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