Results for 'Force constant' :

• Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

  Publication Year: 1997

  DOI: https://doi.org/10.1103/physrevb.55.10355

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  Authors:

  • Xavier Gonze
  • Changyol Lee

• <i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules

  Publication Year: 1969

  DOI: https://doi.org/10.1080/00268976900100941

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  Authors:

  • Péter Pulay

• Anharmonic force constant calculations

  Publication Year: 1972

  DOI: https://doi.org/10.1080/00268977200102361

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  Authors:

  • A.R. Hoy
  • I.M. Mills
  • G. Strey

• Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

  Publication Year: 1979

  DOI: https://doi.org/10.1021/ja00504a009

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  Authors:

  • Péter Pulay
  • Géza Fogarasi
  • Frank Pang
  • James E. Boggs

• A Relation Between Internuclear Distances and Bond Force Constants

  Publication Year: 1934

  DOI: https://doi.org/10.1063/1.1749433

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  Authors:

  • Richard M. Badger

• Microscopic Theory of Force Constants in the Adiabatic Approximation

  Publication Year: 1970

  DOI: https://doi.org/10.1103/physrevb.1.910

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  Authors:

  • Robert Pick
  • Morrel H. Cohen
  • Richard M. Martin

• How Soft Is a Protein? A Protein Dynamics Force Constant Measured by Neutron Scattering

  Publication Year: 2000

  DOI: https://doi.org/10.1126/science.288.5471.1604

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  Authors:

  • Giuseppe Zaccaı̈

• Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

  Publication Year: 1983

  DOI: https://doi.org/10.1021/ja00362a005

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  Authors:

  • Péter Pulay
  • Géza Fogarasi
  • Gábor Pongor
  • James E. Boggs
  • A. Vargha

• <i>Ab initio</i> Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite

  Publication Year: 1995

  DOI: https://doi.org/10.1209/0295-5075/32/9/005

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  Authors:

  • Georg Kresse
  • J. Furthmüller
  • J. Hafner

• The Relation Between the Internuclear Distances and Force Constants of Molecules and Its Application to Polyatomic Molecules

  Publication Year: 1935

  DOI: https://doi.org/10.1063/1.1749581

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  Authors:

  • Richard M. Badger

• Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations

  Publication Year: 2014

  DOI: https://doi.org/10.1088/0953-8984/26/22/225402

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  Authors:

  • Terumasa Tadano
  • Yoshihiro Gohda
  • Shinji Tsuneyuki

• Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields

  Publication Year: 1998

  DOI: https://doi.org/10.1021/jp980038m

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  Authors:

  • Jon Baker
  • Andrzej A. Jarzȩcki
  • Péter Pulay

• Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

  Publication Year: 1968

  DOI: https://doi.org/10.1063/1.1670299

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  Authors:

  • Joseph Gerratt
  • I.M. Mills

• Determination of stretching force constants of weakly bound dimers from centrifugal distortion constants

  Publication Year: 1985

  DOI: https://doi.org/10.1139/v85-253

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  Authors:

  • D. J. Millen

• Method to extract anharmonic force constants from first principles calculations

  Publication Year: 2008

  DOI: https://doi.org/10.1103/physrevb.77.144112

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  Authors:

  • Keivan Esfarjani
  • Harold T. Stokes

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