Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-013-1767-2 ◽

2013 ◽

Vol 19 (6) ◽

pp. 2363-2373 ◽

Author(s):

Shinya Nishino ◽

Takeo Fujiwara

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Extended Hückel ◽

Parametrization Scheme ◽

Dynamics Simulations ◽

Extended Hückel Approximation ◽

Structure Calculations

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Theoretical Study of Excess Electron Attachment Dynamics to the Guanine–Cytosine Base Pair: Electronic Structure Calculations and Ring–Polymer Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp4067058 ◽

2013 ◽

Vol 117 (45) ◽

pp. 11403-11410 ◽

Author(s):

Yuji Sugioka ◽

Takehiro Yoshikawa ◽

Toshiyuki Takayanagi

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Base Pair ◽

Theoretical Study ◽

Electron Attachment ◽

Electronic Structure Calculations ◽

Ring Polymer ◽

Dynamics Simulations ◽

Structure Calculations

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Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations

Current Opinion in Solid State and Materials Science ◽

10.1016/s1359-0286(96)80114-8 ◽

1996 ◽

Vol 1 (6) ◽

pp. 864-874 ◽

Author(s):

Giulia Galli

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Quantum Molecular Dynamics ◽

Scaling Methods ◽

Dynamics Simulations ◽

Structure Calculations

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Structure of Leucine Adsorbed on Polystyrene from Nonlinear Vibrational Spectroscopy Measurements, Molecular Dynamics Simulations, and Electronic Structure Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2025208 ◽

2011 ◽

Vol 115 (22) ◽

pp. 11216-11225 ◽

Author(s):

Shaun A. Hall ◽

Kailash C. Jena ◽

Travis G. Trudeau ◽

Dennis K. Hore

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Electronic Structure Calculations ◽

Dynamics Simulations ◽

Structure Calculations

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Electronic structure calculations and molecular dynamics simulations of hydrogen adsorption on Beryllium doped complexes

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.02.118 ◽

2017 ◽

Vol 42 (37) ◽

pp. 23708-23715 ◽

Author(s):

Amol Deshmukh ◽

Ravinder Konda ◽

Elby Titus ◽

Ajay Chaudhari

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Hydrogen Adsorption ◽

Electronic Structure Calculations ◽

Dynamics Simulations ◽

Structure Calculations

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One-Dimensional Intercalation Compound 2 HgS⋅SnBr2: Ab Initio Electronic Structure Calculations and Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/(sici)1521-3765(19981204)4:12<2485::aid-chem2485>3.0.co;2-l ◽

1998 ◽

Vol 4 (12) ◽

pp. 2485-2492 ◽

Author(s):

Eliseo Ruiz ◽

Michael C. Payne

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Intercalation Compound ◽

Electronic Structure Calculations ◽

One Dimensional ◽

Dynamics Simulations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Vibrational Analysis of the Inelastic Neutron Scattering Spectrum of Tetramethylammonium Borohydride by Molecular Dynamics Simulations and Electronic Structure Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp048479v ◽

2004 ◽

Vol 108 (51) ◽

pp. 11369-11374 ◽

Author(s):

Juergen Eckert ◽

Thomas D. Sewell ◽

Joel D. Kress ◽

Edward M. Kober ◽

Glenn Olah

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Inelastic Neutron Scattering ◽

Vibrational Analysis ◽

Electronic Structure Calculations ◽

Inelastic Neutron ◽

Scattering Spectrum ◽

Dynamics Simulations ◽

Structure Calculations

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Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling

Physical Review B ◽

10.1103/physrevb.50.4316 ◽

1994 ◽

Vol 50 (7) ◽

pp. 4316-4326 ◽

Author(s):

Francesco Mauri ◽

Giulia Galli

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Linear System ◽

Molecular Dynamics Simulations ◽

Electronic Structure Calculations ◽

System Size ◽

Size Scaling ◽

Dynamics Simulations ◽

Structure Calculations

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Electronic structure calculations and quantum molecular dynamics simulations of the ionic liquid PP13–TFSI

Solid State Ionics ◽

10.1016/j.ssi.2012.01.045 ◽

2012 ◽

Vol 225 ◽

pp. 22-25 ◽

Author(s):

Shinya Nishino ◽

Takeo Fujiwara ◽

Hisatsugu Yamasaki ◽

Susumu Yamamoto ◽

Takeo Hoshi

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Electronic Structure Calculations ◽

Quantum Molecular Dynamics ◽

Dynamics Simulations ◽

Structure Calculations

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Elucidating the Vibrational Spectra of Hydrogen-Bonded Aggregates in Solution: Electronic Structure Calculations with Implicit Solvent and First-Principles Molecular Dynamics Simulations with Explicit Solvent for 1-Hexanol inn-Hexane

Journal of the American Chemical Society ◽

10.1021/ja044380q ◽

2005 ◽

Vol 127 (13) ◽

pp. 4722-4729 ◽

Author(s):

John M. Stubbs ◽

J. Ilja Siepmann

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Vibrational Spectra ◽

First Principles ◽

Electronic Structure Calculations ◽

Implicit Solvent ◽

Explicit Solvent ◽

Dynamics Simulations ◽

Structure Calculations

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Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals

Physical Review B ◽

10.1103/physrevb.51.9455 ◽

1995 ◽

Vol 51 (15) ◽

pp. 9455-9464 ◽

Author(s):

S. Goedecker ◽

M. Teter

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Localized Orbitals ◽

Structure Calculations

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