Simulations of krypton matrix effects on the electronic spectrum of Na2

A. V. Nemukhin; B. L. Grigorenko; G. B. Sergeev

doi:10.1139/p94-119

Simulations of krypton matrix effects on the electronic spectrum of Na2

Canadian Journal of Physics ◽

10.1139/p94-119 ◽

1994 ◽

Vol 72 (11-12) ◽

pp. 909-912 ◽

Cited By ~ 11

Author(s):

A. V. Nemukhin ◽

B. L. Grigorenko ◽

G. B. Sergeev

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Small Molecules ◽

Density Functional ◽

Matrix Effects ◽

Opposite Sign ◽

Functional Theory ◽

Spectral Shifts ◽

The One ◽

Dynamics Simulations

A model for calculation of spectral shifts in small molecules due to matrix environments is developed. The approach is based on the one-electron approximation and combines methods of ab initio quantum chemistry, density functional theory, and molecular dynamics simulations. Applications to Na2Kr62 heteroclusters demonstrate that the model is capable of reproducing spectral shifts of opposite sign for the experimentally studied A–X and B–X transitions in Na2 trapped inside the Kr matrix.

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Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04667a ◽

2020 ◽

Author(s):

Lijuan Meng ◽

Jinlian Lu ◽

Yujie Bai ◽

Lili Liu ◽

Tang Jingyi ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulations ◽

Vapor Deposition ◽

Density Functional ◽

Chemical Vapor ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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RDX Compression, α→ γ Phase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b06415 ◽

2016 ◽

Vol 120 (35) ◽

pp. 19547-19557 ◽

Cited By ~ 4

Author(s):

Dan C. Sorescu ◽

Betsy M. Rice

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Functional Theory ◽

Shock Hugoniot ◽

Dynamics Simulations

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Threshold defect production in silicon determined by density functional theory molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.78.045202 ◽

2008 ◽

Vol 78 (4) ◽

Cited By ~ 105

Author(s):

E. Holmström ◽

A. Kuronen ◽

K. Nordlund

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Defect Production ◽

Functional Theory ◽

Dynamics Simulations

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FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS USING DENSITY-FUNCTIONAL THEORY

Reviews of Modern Quantum Chemistry ◽

10.1142/9789812775702_0056 ◽

2002 ◽

pp. 1684-1734 ◽

Cited By ~ 4

Author(s):

Marat Valiev ◽

Eric J. Bylaska ◽

A. Gramada ◽

John H. Weare

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.01.037 ◽

2018 ◽

Vol 116 ◽

pp. 209-215 ◽

Cited By ~ 5

Author(s):

Xiao-Wei Sun ◽

Zi-Jiang Liu ◽

Wei-Long Quan ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

High Pressure ◽

High Temperature ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

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Adhesion of protein residues to substituted (111) diamond surfaces: An insight from density functional theory and classical molecular dynamics simulations

Journal of Biomedical Materials Research Part A ◽

10.1002/jbm.a.31700 ◽

2008 ◽

Vol 86A (4) ◽

pp. 1113-1121 ◽

Cited By ~ 12

Author(s):

Konstantin B. Borisenko ◽

Helen J. Reavy ◽

Qi Zhao ◽

Eric W. Abel

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Functional Theory ◽

Diamond Surfaces ◽

Protein Residues ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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Fluids density functional theory and initializing molecular dynamics simulations of block copolymers

The Journal of Chemical Physics ◽

10.1063/1.4943982 ◽

2016 ◽

Vol 144 (12) ◽

pp. 124904 ◽

Cited By ~ 15

Author(s):

Jonathan R. Brown ◽

Youngmi Seo ◽

Tiara Ann D. Maula ◽

Lisa M. Hall

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Block Copolymers ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Functional Theory ◽

Dynamics Simulations

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Density-Functional Theory Molecular Dynamics Simulations and Experimental Characterization of a-Al2O3/SiGe Interfaces

ACS Applied Materials & Interfaces ◽

10.1021/acsami.5b08727 ◽

2015 ◽

Vol 7 (47) ◽

pp. 26275-26283 ◽

Cited By ~ 7

Author(s):

Evgueni Chagarov ◽

Kasra Sardashti ◽

Tobin Kaufman-Osborn ◽

Shailesh Madisetti ◽

Serge Oktyabrsky ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Experimental Characterization ◽

Functional Theory ◽

Dynamics Simulations

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Studies on the Encapsulation of F–in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car–Parrinello Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp210668b ◽

2012 ◽

Vol 116 (23) ◽

pp. 5519-5528 ◽

Cited By ~ 9

Author(s):

P. Ravinder ◽

R. Mahesh Kumar ◽

V. Subramanian

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Single Walled Nanotubes ◽

Dynamics Simulations

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Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis

ChemPhysChem ◽

10.1002/cphc.200800177 ◽

2008 ◽

Vol 9 (14) ◽

pp. 2099-2103 ◽

Cited By ~ 38

Author(s):

Ivano Tavernelli ◽

Marie-Pierre Gaigeot ◽

Rodolphe Vuilleumier ◽

Carlos Stia ◽

Marie-Anne Hervé du Penhoat ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Density Functional ◽

Time Dependent ◽

Water Radiolysis ◽

Functional Theory ◽

Dynamics Simulations ◽

Dependent Density

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