Ab initio calculations of energetic and structural properties of the single-atom peri-bridged naphthalene compounds

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00501-7 ◽

2000 ◽

Vol 532 (1-3) ◽

pp. 51-58 ◽

Author(s):

H Roohi ◽

F Deyhimi ◽

A Ebrahimi

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties ◽

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Ab initio calculations of energetic and structural properties of the single-atom peri-bridged naphthalene compounds

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00418-3 ◽

2001 ◽

Vol 540 (1-3) ◽

pp. 287-294 ◽

Author(s):

H Roohi ◽

F Deyhimi ◽

A Ebrahimi

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties ◽

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Erratum to “Ab initio calculations of energetic and structural properties of the single-atom peri-bridged naphthalene compounds”

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00417-1 ◽

2001 ◽

Vol 540 (1-3) ◽

pp. 285

Author(s):

H. Roohi ◽

F. Deyhimi ◽

A. Ebrahimi

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties ◽

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Ab-initio calculations for the structural properties of Zr-Nb alloys

Condensed Matter Physics ◽

10.5488/cmp.16.13801 ◽

2013 ◽

Vol 16 (1) ◽

pp. 13801 ◽

Author(s):

Kharchenko ◽

Kharchenko

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties

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Thermodynamical and structural properties of neon in the liquid and supercritical states obtained from ab initio calculations and molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.465530 ◽

1993 ◽

Vol 99 (11) ◽

pp. 9163-9169 ◽

Author(s):

Rolf Eggenberger ◽

Stefan Gerber ◽

Hanspeter Huber ◽

Debra Searles ◽

Marc Welker

Keyword(s):

Molecular Dynamics ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Dynamics Simulations

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Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

Physica B Condensed Matter ◽

10.1016/s0921-4526(03)00387-9 ◽

2003 ◽

Vol 337 (1-4) ◽

pp. 122-129 ◽

Author(s):

A Mokhtari ◽

H Akbarzadeh

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties ◽

Electronic And Structural Properties

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Hydrogen induced changes in structural properties of iron: Ab initio calculations

Advances in Modeling Concrete Service Life ◽

10.1007/978-94-007-2703-8_8 ◽

2011 ◽

pp. 79-84 ◽

Author(s):

Alejandro Castedo ◽

Javier Sanchez ◽

José Fullea ◽

Carmen Andrade ◽

Pedro Luis Andres

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties ◽

Induced Changes

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Hydroxyl-Functionalized 1-(2-Hydroxyethyl)-3-methyl Imidazolium Ionic Liquids: Thermodynamic and Structural Properties using Molecular Dynamics Simulations and ab Initio Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp5083714 ◽

2014 ◽

Vol 118 (49) ◽

pp. 14410-14428 ◽

Author(s):

Mostafa Fakhraee ◽

Borna Zandkarimi ◽

Hadi Salari ◽

Mohammad Reza Gholami

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Imidazolium Ionic Liquids ◽

Dynamics Simulations

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Electronics and Structural Properties of Single-Walled Carbon Nanotubes Interacting with a Glucose Molecule: ab initio Calculations

Communications in Theoretical Physics ◽

10.1088/0253-6102/60/3/14 ◽

2013 ◽

Vol 60 (3) ◽

pp. 341-347 ◽

Author(s):

M. Darvish Ganji ◽

A. Bakhshandeh

Keyword(s):

Carbon Nanotubes ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Glucose Molecule ◽

Walled Carbon Nanotubes

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The energetics and structural properties of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations and anions from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1844314 ◽

2005 ◽

Vol 122 (6) ◽

pp. 064316 ◽

Author(s):

Cristina Puzzarini ◽

Alberto Gambi

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties

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Structural properties of transition-metal clusters via force-biased Monte Carlo and ab initio calculations: A comparative study

Physical Review B ◽

10.1103/physrevb.96.174208 ◽

2017 ◽

Vol 96 (17) ◽

Author(s):

Dil K. Limbu ◽

Raymond Atta-Fynn ◽

David A. Drabold ◽

Stephen R. Elliott ◽

Parthapratim Biswas

Keyword(s):

Monte Carlo ◽

Transition Metal ◽

Comparative Study ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Properties ◽

Metal Clusters ◽

Transition Metal Clusters

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