Structure and Conformational Behavior of Biopolymers by Density Functional Calculations Employing Periodic Boundary Conditions. I. The Case of Polyglycine, Polyalanine, and Poly-α-aminoisobutyric Acid in Vacuo

The composition dependent electronic properties of the Mo1−xWxS2monolayer deposited over a TiO2(110) substrate were investigated based onab initiodensity functional calculations by applying periodic boundary conditions.

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Structure and Magnetic Properties of Nitroxide Molecular Crystals by Density Functional Calculations Employing Periodic Boundary Conditions

Journal of the American Chemical Society ◽

10.1021/ja011704r ◽

2002 ◽

Vol 124 (1) ◽

pp. 113-120 ◽

Cited By ~ 26

Author(s):

Roberto Improta ◽

Konstantin N. Kudin ◽

Gustavo E. Scuseria ◽

Vincenzo Barone

Keyword(s):

Magnetic Properties ◽

Boundary Conditions ◽

Density Functional Calculations ◽

Density Functional ◽

Periodic Boundary ◽

Molecular Crystals ◽

Periodic Boundary Conditions

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Finite electric field in density functional calculations with periodic boundary conditions

Computational Materials Science ◽

10.1016/j.commatsci.2004.01.018 ◽

2004 ◽

Vol 30 (1-2) ◽

pp. 116-119 ◽

Cited By ~ 1

Author(s):

P. Umari ◽

Alfredo Pasquarello

Keyword(s):

Electric Field ◽

Boundary Conditions ◽

Density Functional Calculations ◽

Density Functional ◽

Periodic Boundary ◽

Periodic Boundary Conditions

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The conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions

The Journal of Chemical Physics ◽

10.1063/1.1337861 ◽

2001 ◽

Vol 114 (6) ◽

pp. 2541-2549 ◽

Cited By ~ 36

Author(s):

Roberto Improta ◽

Vincenzo Barone ◽

Konstantin N. Kudin ◽

Gustavo E. Scuseria

Keyword(s):

Boundary Conditions ◽

Density Functional ◽

Periodic Boundary ◽

Functional Model ◽

Periodic Boundary Conditions ◽

Conformational Behavior

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Doping of Polyaniline by Acid−Base Chemistry: Density Functional Calculations with Periodic Boundary Conditions

Journal of the American Chemical Society ◽

10.1021/ja051012t ◽

2005 ◽

Vol 127 (32) ◽

pp. 11318-11327 ◽

Cited By ~ 87

Author(s):

Adrián Varela-Álvarez ◽

José A. Sordo ◽

Gustavo E. Scuseria

Keyword(s):

Boundary Conditions ◽

Density Functional Calculations ◽

Density Functional ◽

Periodic Boundary ◽

Periodic Boundary Conditions ◽

Acid Base

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The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions

The Journal of Chemical Physics ◽

10.1063/5.0039520 ◽

2021 ◽

Vol 154 (11) ◽

pp. 111102

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Boundary Conditions ◽

Molecular Orbital ◽

Density Functional ◽

Periodic Boundary ◽

Tight Binding ◽

Periodic Boundary Conditions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Crystalline Moduli of Polymers, Evaluated from Density Functional Theory Calculations under Periodic Boundary Conditions

ACS Omega ◽

10.1021/acsomega.8b00506 ◽

2018 ◽

Vol 3 (5) ◽

pp. 4824-4835 ◽

Cited By ~ 8

Author(s):

Taiga Kurita ◽

Yuichiro Fukuda ◽

Morihiro Takahashi ◽

Yuji Sasanuma

Keyword(s):

Density Functional Theory ◽

Boundary Conditions ◽

Density Functional ◽

Periodic Boundary ◽

Density Functional Theory Calculations ◽

Periodic Boundary Conditions ◽

Functional Theory

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Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp00857k ◽

2017 ◽

Vol 19 (15) ◽

pp. 9889-9899 ◽

Cited By ~ 3

Author(s):

Jordi Casanovas ◽

David Zanuy ◽

Carlos Alemán

Keyword(s):

Density Functional Theory ◽

Boundary Conditions ◽

Dft Calculations ◽

Density Functional ◽

Periodic Boundary ◽

Theoretical Study ◽

Periodic Boundary Conditions ◽

Polymer Chains ◽

Functional Theory

The effect of counterions and multiple polymer chains on the properties and structure of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with ClO4− has been examined using density functional theory (DFT) calculations with periodic boundary conditions (PBCs).

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