Ab initio calculations for the optical rotations of conformationally flexible molecules: A case study on six-, seven-, and eight-membered fluorinated cycloalkanol esters

Chirality ◽  
2002 ◽  
Vol 14 (10) ◽  
pp. 793-797 ◽  
Author(s):  
Stefan Grimme ◽  
Arnold Bahlmann ◽  
G�nter Haufe
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Flexible Molecules ◽  
Optical Rotations

Probing the Properties of Polynuclear Superhalogens without Halogen Ligand via ab Initio Calculations: A Case Study on Double-Bridged [Mg2(CN)5]−1Anions

ChemPhysChem ◽  
2015 ◽  
Vol 16 (17) ◽  
pp. 3652-3659 ◽  
Author(s):  
Jin-Feng Li ◽  
Miao-Miao Li ◽  
Hongcun Bai ◽  
Yin-Yin Sun ◽  
Jian-Li Li ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio

Distinguishing between relaxation pathways by combining dissociative ionization pump probe spectroscopy and ab initio calculations: A case study of cytosine

2011 ◽  
Vol 134 (18) ◽  
pp. 184309 ◽  
Author(s):  
Marija Kotur ◽  
Thomas C. Weinacht ◽  
Congyi Zhou ◽  
Kurt A. Kistler ◽  
Spiridoula Matsika
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dissociative Ionization ◽  
Pump Probe ◽  
Probe Spectroscopy

Reply to: “Comment on Probing the Properties of Polynuclear Superhalogens without Halogen Ligand via ab Initio Calculations: A Case Study on Double-Bridged [Mg2(CN)5]−1Anions by Li et al. ”

ChemPhysChem ◽  
2016 ◽  
Vol 17 (18) ◽  
pp. 2947-2947
Author(s):  
Jin-Feng Li ◽  
Miao-Miao Li ◽  
Hongcun Bai ◽  
Yin-Yin Sun ◽  
Jian-Li Li ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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