Accurate Determination of the Structure of Cyclooctatetraene by Femtosecond Rotational Coherence Spectroscopy and ab Initio Calculations

Dominique S. Kummli; Simon Lobsiger; Hans-Martin Frey; Samuel Leutwyler; John F. Stanton

doi:10.1021/jp803523y

Accurate Determination of the Structure of Cyclooctatetraene by Femtosecond Rotational Coherence Spectroscopy and ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp803523y ◽

2008 ◽

Vol 112 (38) ◽

pp. 9134-9143 ◽

Cited By ~ 30

Author(s):

Dominique S. Kummli ◽

Simon Lobsiger ◽

Hans-Martin Frey ◽

Samuel Leutwyler ◽

John F. Stanton

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Accurate Determination ◽

Coherence Spectroscopy

Download Full-text

Accurate Determination of the Structure of Cyclohexane by Femtosecond Rotational Coherence Spectroscopy and Ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp2001546 ◽

2011 ◽

Vol 115 (34) ◽

pp. 9567-9578 ◽

Cited By ~ 13

Author(s):

Georges Brügger ◽

Hans-Martin Frey ◽

Patrick Steinegger ◽

Franziska Balmer ◽

Samuel Leutwyler

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Accurate Determination ◽

Coherence Spectroscopy

Download Full-text

Accurate determination of the structure of 1,3,5-trifluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio calculations

Chemical Physics ◽

10.1016/j.chemphys.2009.10.017 ◽

2010 ◽

Vol 367 (1) ◽

pp. 36-43 ◽

Cited By ~ 20

Author(s):

Dominique S. Kummli ◽

Hans-Martin Frey ◽

Samuel Leutwyler

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Accurate Determination ◽

Coherence Spectroscopy

Download Full-text

Accurate Determination of Nuclear Quadrupole Coupling Constants and Other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations

ChemInform ◽

10.1002/chin.200332289 ◽

2003 ◽

Vol 34 (32) ◽

Author(s):

Debra J. Searles ◽

Hanspeter Huber

Keyword(s):

Molecular Dynamics ◽

Ab Initio Calculations ◽

Ab Initio ◽

Accurate Determination ◽

Coupling Constants ◽

Nmr Parameters ◽

Quadrupole Coupling ◽

Nuclear Quadrupole ◽

Dynamics Simulations

Download Full-text

Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations

Encyclopedia of Magnetic Resonance ◽

10.1002/9780470034590.emrstm0003 ◽

2007 ◽

Author(s):

Debra J. Searles ◽

Hanspeter Huber

Keyword(s):

Molecular Dynamics ◽

Ab Initio Calculations ◽

Ab Initio ◽

Accurate Determination ◽

Coupling Constants ◽

Nmr Parameters ◽

Quadrupole Coupling ◽

Nuclear Quadrupole ◽

Dynamics Simulations

Download Full-text

Density functional computational thermochemistry: Accurate determination of the enthalpy of formation of perfluoropropane from DFT and ab initio calculations on isodesmic reactions

Chemical Physics Letters ◽

10.1016/j.cplett.2005.01.041 ◽

2005 ◽

Vol 403 (4-6) ◽

pp. 378-384 ◽

Cited By ~ 5

Author(s):

Oscar N. Ventura ◽

Marc Segovia

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Enthalpy Of Formation ◽

Density Functional ◽

Accurate Determination ◽

Isodesmic Reactions ◽

The Enthalpy Of Formation

Download Full-text

Accurate Determination of the Equilibrium and Vibrationally Averaged Structural and Molecular Properties of Difluoromethanimine (F2CNH) from ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp049838p ◽

2004 ◽

Vol 108 (18) ◽

pp. 4138-4145 ◽

Cited By ~ 7

Author(s):

Cristina Puzzarini ◽

Alberto Gambi

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Accurate Determination ◽

Molecular Properties

Download Full-text

Determination of a methane intermolecular potential model for use in molecular simulations from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.478203 ◽

1999 ◽

Vol 110 (7) ◽

pp. 3368-3377 ◽

Cited By ~ 52

Author(s):

Richard L. Rowley ◽

Tapani Pakkanen

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Potential Model ◽

Molecular Simulations ◽

Intermolecular Potential

Download Full-text

Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp012170j ◽

2001 ◽

Vol 105 (45) ◽

pp. 10230-10236 ◽

Cited By ~ 34

Author(s):

Daniel Autrey ◽

Jaebum Choo ◽

Jaan Laane

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Spectroscopic Determination

Download Full-text

Ab initio study of the hydroxide ion–water clusters: An accurate determination of the thermodynamic properties for the processes nH2O+OH−→HO−(H2O)n (n=1–4)

The Journal of Chemical Physics ◽

10.1063/1.480954 ◽

2000 ◽

Vol 112 (9) ◽

pp. 4045-4052 ◽

Cited By ~ 37

Author(s):

Josefredo R. Pliego ◽

José M. Riveros

Keyword(s):

Thermodynamic Properties ◽

Ab Initio ◽

Water Clusters ◽

Accurate Determination ◽

Ab Initio Study ◽

Hydroxide Ion

Download Full-text

Synthesis and characterization of nickel-, palladium- and platinum(II) complexes of three o,o′-dihydroxydiarylazo dyes: Determination of the coordination geometry of this comprehensive series of tridentate diaryl dye complexes by combining results from NMR and X-ray experiments with theoretical ab initio calculations

Inorganica Chimica Acta ◽

10.1016/j.ica.2006.05.027 ◽

2006 ◽

Vol 359 (14) ◽

pp. 4493-4502 ◽

Cited By ~ 4

Author(s):

Jens Abildgaard ◽

Poul Erik Hansen ◽

Jens Josephsen ◽

Bjarke K.V. Hansen ◽

Henning Osholm Sørensen ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Synthesis And Characterization ◽

Coordination Geometry ◽

X Ray

Download Full-text