Extraordinary negative thermal expansion of two-dimensional nitrides: A comparative 
ab initio
 study of quasiharmonic approximation and molecular dynamics simulations

Negative Thermal Expansion ◽

Two Dimensional ◽

Ab Initio Study ◽

Quasiharmonic Approximation ◽

Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size

Computational Materials Science ◽

10.1016/j.commatsci.2019.109198 ◽

2020 ◽

Vol 171 ◽

pp. 109198 ◽

Cited By ~ 2

Author(s):

D. Bocharov ◽

M. Krack ◽

Yu. Rafalskij ◽

A. Kuzmin ◽

J. Purans

Keyword(s):

Molecular Dynamics ◽

Thermal Expansion ◽

Ab Initio ◽

Negative Thermal Expansion ◽

Conformational change in the cataliticcenter of the 4SER chimera cathepsin-L: molecular dynamics simulations and ab initio study

10.17537/icmbb18.45 ◽

2018 ◽

Author(s):

E.D. Izotova ◽

T.V. Bagaeva

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Conformational Change ◽

Cathepsin L ◽

Ab Initio Study ◽

Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations

ACS Central Science ◽

10.1021/acscentsci.9b00447 ◽

2019 ◽

Vol 5 (7) ◽

pp. 1269-1277 ◽

Cited By ~ 9

Author(s):

Rongfeng Yuan ◽

Joseph A. Napoli ◽

Chang Yan ◽

Ondrej Marsalek ◽

Thomas E. Markland ◽

...

Keyword(s):

Molecular Dynamics ◽

Infrared Spectroscopy ◽

Proton Transfer ◽

Ab Initio ◽

Two Dimensional Infrared Spectroscopy

Two Dimensional ◽

Dynamics Simulations ◽

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 ◽

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 ◽

Thermodynamic Stability ◽

Dynamics Simulations ◽

Magnetic States

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 ◽

Active Species ◽

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 ◽

Multiple Targets ◽

Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

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

ChemPhysChem ◽

10.1002/cphc.200300659 ◽

2003 ◽

Vol 4 (9) ◽

pp. 931-943 ◽

Cited By ~ 56

Author(s):

Christian F. Schwenk ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Teller Effect ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Cited By ~ 11

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽