A force field for MD simulations on rhenium organometallic compounds developed from enthalpy of sublimation and X-ray diffraction measurements-Reference-Cited by-同舟云学术

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A force field for MD simulations on rhenium organometallic compounds developed from enthalpy of sublimation and X-ray diffraction measurements

Published:2019-06 Issue: Volume:133 Page:60-69
ISSN:0021-9614
Container-title:The Journal of Chemical Thermodynamics
language:en
Short-container-title:The Journal of Chemical Thermodynamics

Author:

Bernardes Carlos E.S.,Donato Mariana T.,Piedade M. Fátima M.,Diogo Hermínio P.,Canongia Lopes José N.,Minas da Piedade Manuel E.

Funder

FCT

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Materials Science,Atomic and Molecular Physics, and Optics

Reference56 articles.

1. An All-Atom Force Field for Metallocenes

2. Experimental and Molecular Dynamics Simulation Study of the Sublimation and Vaporization Energetics of Iron Metalocenes. Crystal Structures of Fe(η5-C5H4CH3)2 and Fe[(η5-(C5H5)(η5-C5H4CHO)]

3. Experimental and Molecular Dynamics Simulation Study of the Sublimation Energetics of Cyclopentadienyltricarbonylmanganese (Cymantrene)

4. All-Atom Force Field for Molecular Dynamics Simulations on Organotransition Metal Solids and Liquids. Application to M(CO)n (M = Cr, Fe, Ni, Mo, Ru, or W) Compounds

5. The Cambridge Structural Database

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1. Synthesis and Characterization of a Rhenanaphthalene Isomer;Chemistry – A European Journal;2023-05-05

2. σ-Hole interactions in organometallic catalysts: the case of methyltrioxorhenium(vii);Dalton Transactions;2023

3. Phase Transition Enthalpy Measurements of Organic Compounds. An Update of Sublimation, Vaporization, and Fusion Enthalpies from 2016 to 2021;Journal of Physical and Chemical Reference Data;2022-12-01

4. Rhenium nanoparticles for the delivery of HSP 90 inhibitors: A new drug delivery platform designed by molecular dynamics simulation;Journal of Molecular Liquids;2022-02

5. Conformational and Nonconformational Polymorphism in 4′-Hydroxyvalerophenone: A Structure–Energetics–Dynamics Perspective;Crystal Growth & Design;2020-03-02

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