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Title: Double-charge model for classical force-field simulations

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
;

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1184055
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 91 Journal Issue: 23; ISSN 1098-0121
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

References (34)

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Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid journal May 2014
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A new force field for molecular mechanical simulation of nucleic acids and proteins journal February 1984
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations journal January 2003
An interatomic pair potential for cadmium selenide journal January 2002
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ReaxFF:  A Reactive Force Field for Hydrocarbons journal October 2001
Inhomogeneous Electron Gas journal November 1964
First-Principles Modeling of Unpassivated and Surfactant-Passivated Bulk Facets of Wurtzite CdSe:  A Model System for Studying the Anisotropic Growth of CdSe Nanocrystals journal April 2005
Phonons in GaP quantum dots journal January 1999
Elastic Properties of ZnS Structure Semiconductors journal May 1970
Electron–Phonon Coupling in CdSe Nanocrystals from an Atomistic Phonon Model journal May 2011
Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures journal May 2011
Effect of strain on phonons in Si, Ge, and Si/Ge heterostructures journal December 1993
Application of the Random‐Element Isodisplacement Model to Long‐Wavelength Optical Phonons in CdSexTe1−x Mixed Crystals journal September 1974
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal April 1997
Conformational dependence of electrostatic potential-derived charges: Studies of the fitting procedure journal July 1993
Modified valence force field approach for phonon dispersion: from zinc-blende bulk to nanowires: Methodology and computational details journal October 2010
Ab initio calculation of phonon dispersions in II-VI semiconductors journal February 1993
Phonon modes in InAs quantum dots journal April 2001
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules journal May 1995
Die Berechnung optischer und elektrostatischer Gitterpotentiale journal January 1921
Band-structure-corrected local density approximation study of semiconductor quantum dots and wires journal September 2005
The use of valence force potentials in calculating crystal vibrations journal January 1967
FIR Absorption in CdSe Quantum Dot Ensembles journal March 2001
Quantum confinement of phonon modes in GaAs quantum dots journal December 1999
Effect of Invariance Requirements on the Elastic Strain Energy of Crystals with Application to the Diamond Structure journal May 1966
The “Surface Optical” Phonon in CdSe Nanocrystals journal March 2014

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