Molecular caps for full quantum mechanical computation of peptide-water interaction energy

2003 ◽  
Vol 24 (15) ◽  
pp. 1846-1852 ◽  
Author(s):  
D. W. Zhang ◽  
X. H. Chen ◽  
J. Z. H. Zhang
Keyword(s):  
Interaction Energy ◽  
Quantum Mechanical ◽  
Water Interaction ◽  
Quantum Mechanical Computation ◽  
Full Quantum

Quantitative Prediction of Aggregation‐Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra

2020 ◽  
Vol 132 (28) ◽  
pp. 11647-11652
Author(s):  
Wei Zhang ◽  
Jinfeng Liu ◽  
Xinsheng Jin ◽  
Xinggui Gu ◽  
Xiao Cheng Zeng ◽  
...  
Keyword(s):  
Optical Spectra ◽  
Quantitative Prediction ◽  
Quantum Mechanical ◽  
Aggregation Induced Emission ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach ◽  
Full Quantum

A Method for Prediction of Water Permeability through Polymers

2014 ◽  
Vol 1033-1034 ◽  
pp. 939-947 ◽  
Author(s):  
Andrey Askadskii ◽  
Egor Afans’ev ◽  
Tatyana Matseevich ◽  
Marina Popova ◽  
Valerii Kondrashchenko ◽  
...  
Keyword(s):  
Free Energy ◽  
Interaction Energy ◽  
Free Volume ◽  
Water Permeability ◽  
Calculation Method ◽  
Chemical Structure ◽  
Polymeric Nanocomposites ◽  
Activation Free Energy ◽  
Water Interaction

A calculation method for prediction of water permeability through polymers is suggested. An appropriate equation for calculating the activation free energy of permeability is proposed. The method is based on a set of atomic constants associated with the polymer-water interaction energy. The chemical structure of polymers as well as the degree of crystallininty, temperature, and free volume are taken into account. The method is also applicable for polymeric nanocomposites.

scholarly journals High Temperature Optical Spectra of Diatomic Molecules at Local Thermodynamic Equilibrium

Atoms ◽  
2018 ◽  
Vol 6 (4) ◽  
pp. 67 ◽  
Author(s):  
Robert Beuc ◽  
Mladen Movre ◽  
Goran Pichler
Keyword(s):  
High Temperature ◽  
Thermodynamic Equilibrium ◽  
Bound States ◽  
Local Thermodynamic Equilibrium ◽  
Classical Method ◽  
Rotational Quantum Number ◽  
Computer Time ◽  
Quantum Mechanical ◽  
Theoretical Approaches ◽  
Full Quantum

In the paper, several theoretical approaches to the determination of the reduced absorption and emission coefficients under local thermodynamic equilibrium conditions were exposed and discussed. The full quantum-mechanical procedure based on the Fourier grid Hamiltonian method was numerically robust but time consuming. In that method, all transitions between the bound, free, and quasi-bound states were treated as bound–bound transitions. The semi-classical method assumed continuous energies of ro-vibrational states, so it did not give the ro-vibrational structure of the molecular bands. That approach neglected the effects of turning points but agreed with the averaged-out quantum-mechanical spectra and it was computer time efficient. In the semi-quantum approximation, summing over the rotational quantum number J was done analytically using the classical Franck–Condon principle and the stationary–phase approximation and its consumption of computer time was lower by a few orders of magnitude than the case of the full quantum-mechanical approach. The approximation described well the vibrational but not the rotational structure of the molecular bands. All the above methods were compared and discussed in the case of a visible and near infrared spectrum of LiHe, Li2, and Cs2 molecules in the high temperature range.

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