Quantum Mechanical Investigations of Heme Structure and Vibrational Spectra: Effects of Conformation, Oxidation State, and Electric Field

Langmuir ◽  
2009 ◽  
Vol 25 (1) ◽  
pp. 548-554 ◽  
Author(s):  
Alexander V. Mitin ◽  
James D. Kubicki
Keyword(s):  
Electric Field ◽  
Oxidation State ◽  
Vibrational Spectra ◽  
Quantum Mechanical ◽  
Heme Structure

Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study

2020 ◽  
Vol 8 (21) ◽  
pp. 10796-10812 ◽  
Author(s):  
Francesco Silvio Gentile ◽  
Marianna Pannico ◽  
Mauro Causà ◽  
Giuseppe Mensitieri ◽  
Giulio Di Palma ◽  
...  
Keyword(s):  
Experimental Study ◽  
Theoretical Analysis ◽  
Ab Initio ◽  
Raman Spectra ◽  
Vibrational Spectroscopy ◽  
Vibrational Spectra ◽  
Quantum Mechanical

This paper reports an interpretation of the FTIR and Raman spectra of the HKUST-1 MOF in light of an ab initio theoretical analysis of the vibrational spectra of the framework.

Dynamic and Static Quantum Mechanical Studies of Vibrational Spectra of Hydrogen‐Bonded Crystals

2019 ◽  
pp. 327-352
Author(s):  
Mateusz Z. Brela ◽  
Marek Boczar ◽  
Łukasz Boda ◽  
Marek Janusz Wójcik
Keyword(s):  
Vibrational Spectra ◽  
Quantum Mechanical ◽  
Mechanical Studies ◽  
Hydrogen Bonded

Quantum-mechanical study of energies, structures and vibrational spectra of the HF complexed with dimethyl ether

2019 ◽  
Vol 731 ◽  
pp. 136590 ◽  
Author(s):  
Łukasz Boda ◽  
Marek Boczar ◽  
Mateusz Z. Brela ◽  
Marek J. Wójcik ◽  
Takahito Nakajima
Keyword(s):  
Dimethyl Ether ◽  
Vibrational Spectra ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Quantum mechanical study and vibrational spectra of indazolium-3-carboxylate and its decarboxylation product, the N-heterocyclic carbene indazol-3-ylidene

2009 ◽  
Vol 11 (2) ◽  
pp. 341-348 ◽  
Author(s):  
Andreas Schmidt ◽  
Bohdan Snovydovych ◽  
Juan Casado ◽  
José Joaquín Quirante ◽  
Juan Teodomiro López Navarrete ◽  
...  
Keyword(s):  
Vibrational Spectra ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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