Free jet rotational spectrum of propylene oxide–krypton and modelling and ab initio calculations for propylene oxide–rare gas dimersElectronic supplementary information (ESI) available: Tables S1 and S2: Experimental transition frequencies of PRO⋯84Kr and PRO⋯86Kr complexes. See http://www.rsc.org/suppdata/cp/b3/b300386h/

Susana Blanco; Sonia Melandri; Assimo Maris; Walther Caminati; Biagio Velino; Zbigniew Kisiel

doi:10.1039/b300386h

Free jet rotational spectrum of propylene oxide–krypton and modelling and ab initio calculations for propylene oxide–rare gas dimersElectronic supplementary information (ESI) available: Tables S1 and S2: Experimental transition frequencies of PRO⋯84Kr and PRO⋯86Kr complexes. See http://www.rsc.org/suppdata/cp/b3/b300386h/

Physical Chemistry Chemical Physics ◽

10.1039/b300386h ◽

2003 ◽

Vol 5 (7) ◽

pp. 1359-1364 ◽

Cited By ~ 14

Author(s):

Susana Blanco ◽

Sonia Melandri ◽

Assimo Maris ◽

Walther Caminati ◽

Biagio Velino ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Propylene Oxide ◽

Supplementary Information ◽

Rare Gas ◽

Rotational Spectrum ◽

Free Jet ◽

Experimental Transition

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Free jet rotational spectrum and ab initio calculations of acetanilide

New Journal of Chemistry ◽

10.1039/b005410k ◽

2000 ◽

Vol 24 (10) ◽

pp. 821-824 ◽

Cited By ~ 21

Author(s):

Walther Caminati ◽

Assimo Maris ◽

Aldo Millemaggi

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Rotational Spectrum ◽

Free Jet

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Free-Jet Rotational Spectrum and ab Initio Calculations of Formanilide

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2000.8243 ◽

2001 ◽

Vol 205 (1) ◽

pp. 173-176 ◽

Cited By ~ 16

Author(s):

Paolo Ottaviani ◽

Sonia Melandri ◽

Assimo Maris ◽

Paolo G. Favero ◽

Walther Caminati

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Rotational Spectrum ◽

Free Jet

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Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free molecules determined by electron diffraction and ab initio calculations and in the crystal by X-ray diffractionElectronic supplementary information (ESI) available: further experimental data. See http://www.rsc.org/suppdata/p2/b1/b102475m/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b102475m ◽

2001 ◽

pp. 2195-2201 ◽

Cited By ~ 4

Author(s):

Frank Blockhuys ◽

Sarah L. Hinchley ◽

Heather E. Robertson ◽

Alexander J. Blake ◽

Hamish McNab ◽

...

Keyword(s):

Experimental Data ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Supplementary Information ◽

X Ray ◽

Dihydro Derivative ◽

Free Molecules

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Potential energy and free energy surfaces of the formic acid dimer: Correlated ab initio calculations and molecular dynamics simulationsElectronic supplementary information (ESI) available: Optimised geometries of the structures in Tables 1 and 2. See http://www.rsc.org/suppdata/cp/b1/b110872g/

Physical Chemistry Chemical Physics ◽

10.1039/b110872g ◽

2002 ◽

Vol 4 (11) ◽

pp. 2119-2122 ◽

Cited By ~ 39

Author(s):

Jana Chocholoušová ◽

Jaroslav Vacek ◽

Pavel Hobza

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Potential Energy ◽

Formic Acid ◽

Ab Initio Calculations ◽

Ab Initio ◽

Supplementary Information ◽

Energy Surfaces

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Conformational Stability from Rare Gas Solutions,r0Structural Parameters, Barriers to Internal Rotation, and Ab initio Calculations for Vinyl Silyl Fluoride

The Journal of Physical Chemistry A ◽

10.1021/jp8076547 ◽

2009 ◽

Vol 113 (8) ◽

pp. 1653-1662 ◽

Cited By ~ 2

Author(s):

Yasser E. Nashed ◽

Mohammad A. Qtaitat ◽

Chao Zheng ◽

Xiaohua Zhou ◽

Gamil A. Guirgis ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Conformational Stability ◽

Rare Gas ◽

Barriers To Internal Rotation ◽

Rare Gas Solutions

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A fully extended tetrapeptide consisting of natural amino acidsElectronic supplementary information (ESI) available: details of the crystallographic work, ab initio calculations (including coordinates) and data base searches. See http://www.rsc.org/suppdata/cc/b2/b208306j/

Chemical Communications ◽

10.1039/b208306j ◽

2002 ◽

pp. 2812-2813 ◽

Cited By ~ 12

Author(s):

Henrik Birkedal ◽

Dieter Schwarzenbach ◽

Philip Pattison

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Data Base ◽

Supplementary Information

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Conformational stabilities of dicyclopropyl methane determined from variable temperature infrared spectra of rare gas solutions and ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(00)00711-0 ◽

2001 ◽

Vol 559 (1-3) ◽

pp. 273-293

Author(s):

T.K. Gounev ◽

Y.E. Nashed ◽

A. Koomer ◽

C.J. Wurrey ◽

J.R. Durig

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Variable Temperature ◽

Rare Gas ◽

Rare Gas Solutions

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Conformational stability from temperature dependent FT-IR spectra of liquid rare gas solutions, barriers to internal rotation, vibrational assignment, structural parameters and ab initio calculations for 3-bromopropene

Journal of Molecular Structure ◽

10.1016/s0022-2860(00)00508-1 ◽

2000 ◽

Vol 550-551 ◽

pp. 481-493 ◽

Cited By ~ 7

Author(s):

D.T Durig ◽

Z Yu

Keyword(s):

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Parameters ◽

Conformational Stability ◽

Rare Gas ◽

Vibrational Assignment ◽

Temperature Dependent ◽

Ft Ir ◽

Rare Gas Solutions

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Ab initio calculations of vibrational circular dichroism in propylene oxide: geometry and force field dependence

The Journal of Physical Chemistry ◽

10.1021/j100325a010 ◽

1988 ◽

Vol 92 (14) ◽

pp. 4035-4040 ◽

Cited By ~ 8

Author(s):

M. A. Lowe ◽

J. S. Alper

Keyword(s):

Circular Dichroism ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Field Dependence ◽

Propylene Oxide ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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Rotational spectrum of five isotopologues of cyclopropylmethylgermane: Ab initio calculations, barrier to internal rotation and nuclear quadrupole coupling constants for the 73Ge nucleus

Journal of Molecular Structure ◽

10.1016/j.molstruc.2010.07.024 ◽

2010 ◽

Vol 981 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 1

Author(s):

Jonathan M. Murray ◽

Michal M. Serafin ◽

Amanda L. Steber ◽

Sean A. Peebles ◽

Rebecca A. Peebles ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Coupling Constants ◽

Rotational Spectrum ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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