scholarly journals Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure

2016 ◽  
Vol 52 (86) ◽  
pp. 12761-12764 ◽  
Author(s):  
Shu-Xian Hu ◽  
John K. Gibson ◽  
Wan-Lu Li ◽  
Michael J. Van Stipdonk ◽  
Jonathan Martens ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Infrared Spectroscopy ◽  
Quantum Chemical ◽  
Sandwich Structure ◽  
Chemical Methods ◽  
Quantum Chemical Methods

A uranyl–di-15-crown-5 complex with a unique slipped sandwich structure was synthesized and characterized by infrared spectroscopy and quantum-chemical methods.

Electronic structure of Zn-chlorin π-anions studied by spectroscopic and quantum-chemical methods

1995 ◽  
Vol 1 (3) ◽  
pp. 223-234 ◽  
Author(s):  
A. M. Shulga ◽  
G. N. Sinyakov ◽  
I. V. Filatov ◽  
G. P. Gurinovich ◽  
K. Dzilinski
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods

Polyhedron ◽  
2014 ◽  
Vol 70 ◽  
pp. 144-147 ◽  
Author(s):  
Tanya K. Todorova ◽  
Frederic Poineau ◽  
Paul M. Forster ◽  
Laura Gagliardi ◽  
Kenneth R. Czerwinski ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Molecular And Electronic Structure

Computing protein infrared spectroscopy with quantum chemistry

2007 ◽  
Vol 365 (1861) ◽  
pp. 2799-2812 ◽  
Author(s):  
Nicholas A Besley
Keyword(s):  
Infrared Spectroscopy ◽  
Quantum Chemistry ◽  
Nobel Prize ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
New Era ◽  
Quantum Chemical Methods ◽  
Ongoing Work ◽  
Realistic Possibility ◽  
Quantitative Calculations

Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantum chemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of proteins are becoming a realistic possibility, an achievement that would have been unimaginable to the early pioneers of quantum chemistry. In this article we will describe ongoing work towards this goal, focusing on the calculation of protein infrared amide bands directly with quantum chemical methods.

scholarly journals Ab initio Calculations of Absorption Coefficients of Small Carbon Hydride Molecules

1994 ◽  
Vol 146 ◽  
pp. 326-337
Author(s):  
S.D. Peyerimhoff
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Small Molecules ◽  
Excited States ◽  
Quantum Chemical ◽  
Special Importance ◽  
Absorption Coefficients ◽  
Chemical Methods ◽  
Theoretical Methods ◽  
Quantum Chemical Methods

Quantum chemical methods have become a powerful tool for investigating the electronic structure of small molecules in ground and excited states. This is particularly true for species which are not easily accessible by experiment, either because they are short-lived, for example, or unstable under laboratory conditions or difficult to detect since their signals are hidden by other, prevailing molecules. In this sense theoretical methods are of special importance for molecules in atmospheric, stellar and interstellar environments.

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