(Q34472408)

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Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases

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scholarly article

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Europe PubMed Central

PubMed publication ID

2 August 2017

Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases (English)

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Europe PubMed Central

PubMed publication ID

2 August 2017

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Adri C T van Duin

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2 August 2017

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Vyacheslav S Bryantsev

2

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Europe PubMed Central

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2 August 2017

Mamadou S Diallo

3

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Europe PubMed Central

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2 August 2017

William A Goddard

4

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Europe PubMed Central

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2 August 2017

Obaidur Rahaman

5

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Europe PubMed Central

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2 August 2017

Douglas J Doren

6

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2 August 2017

David Raymand

7

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2 August 2017

Kersti Hermansson

8

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2 August 2017

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publication date

1 September 2010

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2 August 2017

Journal of Physical Chemistry A

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2 August 2017

114

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2 August 2017

35

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Europe PubMed Central

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2 August 2017

9507-9514

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2 August 2017

Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

6 July 2018

First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

6 July 2018

Hydration of copper(II): new insights from density functional theory and the COSMO solvation model.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

27 October 2018

Hydration of gaseous copper dications probed by IR action spectroscopy

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

27 October 2018

ReaxFF(MgH) reactive force field for magnesium hydride systems

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

27 October 2018

Copper cation interactions with biologically essential types of ligands: a computational DFT study.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

27 October 2018

Distorted five-fold coordination of Cu2+(aq) from a Car-Parrinello molecular dynamics simulation.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

27 October 2018

Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

27 October 2018

The solution structure of [Cu(aq)]2+ and its implications for rack-induced bonding in blue copper protein active sites.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

27 October 2018

New Insights into the Jahn–Teller Effect through ab initio Quantum‐Mechanical/Molecular‐Mechanical Molecular Dynamics Simulations of CuII in Water

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4224311

27 October 2018

Coordination properties of the oxime analogue of glycine to Cu(II)

1 reference

https://pubmed.ncbi.nlm.nih.gov/20707333

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Factors governing the metal coordination number in isolated group IA and IIA metal hydrates

1 reference

https://pubmed.ncbi.nlm.nih.gov/20707333

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Is the peptide bond formation activated by Cu(2+) interactions? Insights from density functional calculations

1 reference

https://pubmed.ncbi.nlm.nih.gov/20707333

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Jahn-Teller effect in liquids: General principles and a molecular-dynamics simulation of the cupric ion in water

1 reference

https://pubmed.ncbi.nlm.nih.gov/20707333

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?

1 reference

https://pubmed.ncbi.nlm.nih.gov/20707333

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structural and electronic characterization of the complexes obtained by the interaction between bare and hydrated first-row transition-metal ions (Mn(2+), Fe(2+), Co(2+), Ni(2+), Cu(2+), Zn(2+)) and glycine

1 reference

https://pubmed.ncbi.nlm.nih.gov/20707333

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/JP102272Z

1 reference

Europe PubMed Central

PubMed publication ID

2 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

2 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

2 August 2017

ResearchGate publication ID

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