The quantum mechanical resonance energy of transition states: an indicator of transition state geometry and electronic structure

1990 ◽  
Vol 94 (17) ◽  
pp. 6574-6582 ◽  
Author(s):  
Sason S. Shaik ◽  
Eyal. Duzy ◽  
Avital. Bartuv
Keyword(s):  
Electronic Structure ◽  
Transition State ◽  
Transition States ◽  
Resonance Energy ◽  
Quantum Mechanical ◽  
Mechanical Resonance ◽  
Transition State Geometry

scholarly journals Transition state geometry prediction using molecular group contributions

2015 ◽  
Vol 17 (48) ◽  
pp. 32173-32182 ◽  
Author(s):  
Pierre L. Bhoorasingh ◽  
Richard H. West
Keyword(s):  
Transition State ◽  
Transition States ◽  
Group Contribution ◽  
Group Contributions ◽  
Hierarchical Tree ◽  
Molecular Group ◽  
Transition State Geometry

Geometries of reaction transition states can be predicted accurately using group-contribution scheme with data arranged in a hierarchical tree database.

Computational investigation of isomeric and conformeric structures of methyl iodoperoxide

2005 ◽  
Vol 83 (1) ◽  
pp. 9-15 ◽  
Author(s):  
Evangelos Drougas ◽  
Agnie M Kosmas
Keyword(s):  
Electronic Structure ◽  
Single Point ◽  
Transition States ◽  
Vibrational Frequencies ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Energy Structure ◽  
Computational Investigation ◽  
Electronic Structure Methods ◽  
Optimized Geometries

Quantum mechanical electronic structure methods are employed to investigate the isomeric and conformeric stuctures of methyl iodoperoxide. Optimized geometries and harmonic vibrational frequencies are calculated at the MP2 level of theory using two types of basis sets, the 6-311G(d,p) for all atoms and the 6-311G(d,p) combined with the LANL2DZ relativistic ECP procedure for iodine. Refinement of the energetics has been accomplished by performing single-point CCSD(T) calculations. Five isomers were determined in total among which iodomethyl hydroperoxide (ICH2OOH) is found to be the lowest energy structure. Conformational barriers and transition states that connect the isomeric forms have been characterized.Key words: methyl iodoperoxide, isomers, conformers.

scholarly journals Quantum algorithm for alchemical optimization in material design

2021 ◽  
Author(s):  
Panagiotis Kl. Barkoutsos ◽  
Fotios Gkritsis ◽  
Pauline J. Ollitrault ◽  
Igor O. Sokolov ◽  
Stefan Woerner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Drug Discovery ◽  
Chemical Composition ◽  
Quantum Algorithm ◽  
Material Design ◽  
Quantum Mechanical ◽  
Near Future

‘Alchemical’ quantum algorithm for the simultaneous optimisation of chemical composition and electronic structure for material design. By exploiting quantum mechanical principles this approach will boost drug discovery in the near future.

Classical and Quantum Mechanical Resonance Fluorescence

1984 ◽  
pp. 679-683
Author(s):  
Fritz Haake ◽  
Joseph W. Haus ◽  
Kazimierz Rzazewski
Keyword(s):  
Quantum Mechanical ◽  
Resonance Fluorescence ◽  
Mechanical Resonance
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