Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c07727 ◽

2021 ◽

Author(s):

Yuanfei Xue ◽

Jia-Ning Wang ◽

Wenxin Hu ◽

Jun Zheng ◽

Yongle Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Path Integral ◽

Reference Potential ◽

Dynamics Simulations

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Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

10.33774/chemrxiv-2021-m14db ◽

2021 ◽

Author(s):

Yuanfei Xue ◽

Jia-Ning Wang ◽

Wenxin Hu ◽

Jun Zheng ◽

Yongle Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Path Integral ◽

Reference Potential ◽

Dynamics Simulations

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Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b04185 ◽

2015 ◽

Vol 119 (31) ◽

pp. 10079-10086 ◽

Cited By ~ 43

Author(s):

Jan Kessler ◽

Hossam Elgabarty ◽

Thomas Spura ◽

Kristof Karhan ◽

Pouya Partovi-Azar ◽

...

Keyword(s):

Molecular Dynamics ◽

Water Vapor ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Path Integral ◽

Ab Initio Molecular Dynamics ◽

Vapor Interface ◽

Structure And Dynamics ◽

Dynamics Simulations

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i-PI: A Python interface for ab initio path integral molecular dynamics simulations

Computer Physics Communications ◽

10.1016/j.cpc.2013.10.027 ◽

2014 ◽

Vol 185 (3) ◽

pp. 1019-1026 ◽

Cited By ~ 127

Author(s):

Michele Ceriotti ◽

Joshua More ◽

David E. Manolopoulos

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Path Integral ◽

Dynamics Simulations

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Speciation and thermodynamic properties of zinc in sulfur-rich hydrothermal fluids: Insights from ab initio molecular dynamics simulations and X-ray absorption spectroscopy

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2016.01.031 ◽

2016 ◽

Vol 179 ◽

pp. 32-52 ◽

Cited By ~ 16

Author(s):

Yuan Mei ◽

Barbara Etschmann ◽

Weihua Liu ◽

David M. Sherman ◽

Denis Testemale ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

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The dissociation mechanism and thermodynamic properties of HCl(aq) in hydrothermal fluids (to 700 °C, 60 kbar) by ab initio molecular dynamics simulations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2018.01.017 ◽

2018 ◽

Vol 226 ◽

pp. 84-106 ◽

Cited By ~ 13

Author(s):

Yuan Mei ◽

Weihua Liu ◽

Joël Brugger ◽

David M. Sherman ◽

Julian D. Gale

Keyword(s):

Molecular Dynamics ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

Dissociation Mechanism ◽

Dynamics Simulations

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Ab Initio Path Integral Molecular Dynamics Simulations of F 2 H − and F 2 H 3 +

Quantum Systems in Chemistry and Physics - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-94-007-5297-9_10 ◽

2012 ◽

pp. 207-216 ◽

Cited By ~ 2

Author(s):

K. Suzuki ◽

H. Ishibashi ◽

K. Yagi ◽

M. Shiga ◽

M. Tachikawa

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Path Integral ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

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The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer’s Disease. Insights from Ab Initio and Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00262 ◽

2021 ◽

Author(s):

Alessandra G. Ritacca ◽

Ida Ritacco ◽

Eslam Dabbish ◽

Nino Russo ◽

Gloria Mazzone ◽

...

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Multiple Targets ◽

Dynamics Simulations

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Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

Speciation and thermodynamic properties of zinc in sulfur-rich hydrothermal fluids: Insights from ab initio molecular dynamics simulations and X-ray absorption spectroscopy

The dissociation mechanism and thermodynamic properties of HCl(aq) in hydrothermal fluids (to 700 °C, 60 kbar) by ab initio molecular dynamics simulations

Ab Initio Path Integral Molecular Dynamics Simulations of F 2 H − and F 2 H 3 +

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

A Boron-Containing Compound Acting on Multiple Targets Against Alzheimer’s Disease. Insights from Ab Initio and Molecular Dynamics Simulations

The dissociation mechanism and thermodynamic properties of HCl(aq) in hydrothermal fluids (to 700 °C, 60 kbar) by ab initio molecular dynamics simulations