Force Field for the S-Triazine Molecule by using the Inelastic Neutron Scattering Spectrum and Quantum Mechanical Calculations

Inelastic Neutron ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Inelastic Neutron Scattering Spectrum and Quantum Mechanical Calculations on the Internal Vibrations of Pyrimidine

The Journal of Physical Chemistry A ◽

10.1021/jp991173h ◽

1999 ◽

Vol 103 (29) ◽

pp. 5833-5840 ◽

Cited By ~ 23

Author(s):

Amparo Navarro ◽

Manuel Fernández-Gómez ◽

Juan J. López-González ◽

M. Paz Fernández-Liencres ◽

E. Martínez-Torres ◽

...

Keyword(s):

Neutron Scattering ◽

Inelastic Neutron ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Scattering Spectrum ◽

Internal Vibrations

Inelastic neutron scattering, Raman, vibrational analysis with anharmonic corrections, and scaled quantum mechanical force field for polycrystalline l-alanine

Chemical Physics ◽

10.1016/j.chemphys.2007.09.063 ◽

2008 ◽

Vol 343 (1) ◽

pp. 1-18 ◽

Cited By ~ 15

Author(s):

Robert W. Williams ◽

Sebastian Schlücker ◽

Bruce S. Hudson

Keyword(s):

Force Field ◽

Neutron Scattering ◽

Vibrational Analysis ◽

Inelastic Neutron ◽

Mechanical Force ◽

Quantum Mechanical ◽

Anharmonic Corrections

Tetrachloropyrimidine: molecular structure by electron diffraction, vibrational analysis by infrared, Raman and inelastic neutron scattering spectroscopies, and quantum mechanical calculations

Physical Chemistry Chemical Physics ◽

10.1039/a903188j ◽

1999 ◽

Vol 1 (15) ◽

pp. 3453-3460 ◽

Cited By ~ 2

Author(s):

Amparo Navarro ◽

Manuel Fernández-Gómez ◽

M. P. Fernández-Liencres ◽

Carole A. Morrison ◽

David W. H. Rankin ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Neutron Scattering ◽

Vibrational Analysis ◽

Inelastic Neutron ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations

Inelastic Neutron Scattering Spectrum and Normal Coordinate Analysis of the Insertion Compound H1.7MoO3

Journal of Solid State Chemistry ◽

10.1006/jssc.1994.1347 ◽

1994 ◽

Vol 113 (1) ◽

pp. 109-115 ◽

Cited By ~ 6

Author(s):

Anthony V. Powell ◽

Michael J. Pointon ◽

Peter G. Dickens

Keyword(s):

Neutron Scattering ◽

Inelastic Neutron ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

The inelastic neutron scattering spectrum of rotational tunnelling in phase III of NH4PF6

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39860001738 ◽

1986 ◽

pp. 1738 ◽

Cited By ~ 3

Author(s):

Gordon J. Kearley ◽

Jeremy K. Cockcroft ◽

Andrew N. Fitch ◽

Brian E. F. Fender

Keyword(s):

Neutron Scattering ◽

Inelastic Neutron ◽

Phase Iii ◽

Hydrogen bonds in 1-indanone: Charge density analysis and simulation of the inelastic neutron scattering spectrum in solid phase

Chemical Physics ◽

10.1016/j.chemphys.2005.05.034 ◽

2005 ◽

Vol 317 (2-3) ◽

pp. 159-170 ◽

Cited By ~ 3

Author(s):

T. Peña Ruiz ◽

A. Navarro ◽

G.J. Kearley ◽

M. Fernández Gómez

Keyword(s):

Hydrogen Bonds ◽

Neutron Scattering ◽

Charge Density ◽

Solid Phase ◽

Inelastic Neutron ◽

Scattering Spectrum ◽

Density Analysis

Inelastic neutron scattering intensities and force-field calculation of partially deuterated N-methylacetamide (CD3CONHCD3): normal mode versus local mode picture

Physica B Condensed Matter ◽

10.1016/0921-4526(92)90434-t ◽

1992 ◽

Vol 180-181 ◽

pp. 683-686 ◽

Cited By ~ 2

Author(s):

F. Fillaux ◽

J.P. Fontaine ◽

M.H. Baron ◽

J. Tomkinson ◽

G.J. Kearley

Keyword(s):

Force Field ◽

Neutron Scattering ◽

Normal Mode ◽

Inelastic Neutron ◽

Local Mode ◽

Field Calculation ◽

Force Field Calculation ◽

Mode Versus

The Inelastic Neutron Scattering Spectrum of H3B:NH3and the Reproduction of Its Solid-State Features by Periodic DFT

Journal of the American Chemical Society ◽

10.1021/ja048215m ◽

2004 ◽

Vol 126 (25) ◽

pp. 7756-7757 ◽

Cited By ~ 33

Author(s):

Damian G. Allis ◽

Mark E. Kosmowski ◽

Bruce S. Hudson

Keyword(s):

Solid State ◽

Neutron Scattering ◽

Inelastic Neutron ◽

Scattering Spectrum ◽

Periodic Dft

The inelastic neutron scattering spectrum of chloroform in solution

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(86)80090-3 ◽

1986 ◽

Vol 42 (6) ◽

pp. 721-723 ◽

Cited By ~ 3

Author(s):

Neil Everall ◽

Joseph Howard ◽

Clifford J. Ludman ◽

Brian Boland ◽

John Tomkinson

Keyword(s):

Neutron Scattering ◽

Inelastic Neutron ◽

Vibrational analysis of the inelastic neutron scattering spectrum of pyridine

Chemical Physics ◽

10.1016/s0301-0104(00)00233-0 ◽

2000 ◽

Vol 261 (1-2) ◽

pp. 239-247 ◽

Cited By ~ 9

Author(s):

Francisco Partal ◽

Manuel Fernández-Gómez ◽

Juan J López-González ◽

Amparo Navarro ◽

Gordon J Kearley

Keyword(s):

Neutron Scattering ◽

Vibrational Analysis ◽

Inelastic Neutron ◽