scholarly journals Understanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study

2015 ◽  
Vol 13 (35) ◽  
pp. 9206-9213 ◽  
Author(s):  
Rodrigo A. Cormanich ◽  
Michael Bühl ◽  
Roberto Rittner
Keyword(s):  
Gas Phase ◽  
Theoretical Calculations ◽  
Dft Study ◽  
H Nmr

The conformational behaviour of Ac-Ala-NHMe is investigated in the gas-phase and in nonpolar, polar and polar protic solutions by experimental 1H NMR and theoretical calculations.

Homodimers of Cytosine and 1-MethylCytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents

2014 ◽  
Vol 20 (3) ◽  
Author(s):  
Guvanchmyrat Paytakov ◽  
Leonid Gorb ◽  
Andriy Stepanyugin ◽  
Svitlana Samiylenko ◽  
Dmytro Hovorun ◽  
...  
Keyword(s):  
Gas Phase ◽  
Relative Stability ◽  
Dft Study ◽  
H Nmr

scholarly journals DFT Study on the Gas Phase Reactions of Pt+ and Pt with CO2

2013 ◽  
Vol 25 (8) ◽  
pp. 4783-4787
Author(s):  
Chuan-Feng Wang ◽  
Guo-Liang Dai
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Gas Phase Reactions

Competitive activation of C–H and C–X bonds in gas phase reaction of Pt with CH2FCl: A DFT study

2010 ◽  
Vol 959 (1-3) ◽  
pp. 8-14 ◽  
Author(s):  
Tao Hong Li ◽  
Chuan Ming Wang ◽  
Xiao Guang Xie ◽  
Zhu Ming Jian
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Competitive Activation

Combined gas-phase electron diffraction/mass spectrometry and DFT study of the molecular structure of zinc(II) etioporphyrin-II

2015 ◽  
Vol 26 (5-6) ◽  
pp. 1521-1530 ◽  
Author(s):  
Natalya V. Tverdova ◽  
Alexander E. Pogonin ◽  
Anatoly A. Ischenko ◽  
Valentina D. Rumyantseva ◽  
Oscar I. Koifman ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Mass Spectrometry ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Dft Study ◽  
Gas Phase Electron Diffraction

Conformational structures of jet-cooled acetaminophen–water clusters: a gas phase spectroscopic and computational study

2017 ◽  
Vol 19 (6) ◽  
pp. 4840-4848 ◽  
Author(s):  
Ahreum Min ◽  
Ahreum Ahn ◽  
Cheol Joo Moon ◽  
Ji Hoon Lee ◽  
Yeon Guk Seong ◽  
...  
Keyword(s):  
Gas Phase ◽  
Water Clusters ◽  
Computational Study ◽  
Theoretical Calculations

Jet-cooled acetaminophen (AAP)–water clusters, AAP–(H2O)1, have been investigated by a combination of theoretical calculations and R2PI, UV–UV HB, IR-dip, IR–UV HB techniques in the gas phase.

DFT Study of deNOxReactions in the Gas Phase: Mimicking the Reaction Mechanism over BaNaY Zeolites

2009 ◽  
Vol 113 (24) ◽  
pp. 6730-6739 ◽  
Author(s):  
Chun-Yi Sung ◽  
Randall Q. Snurr ◽  
Linda J. Broadbelt
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Dft Study
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