Fast Estimation of Møller–Plesset Correlation Energies Based on Atomic Contributions

2021 ◽  
pp. 5324-5331
Author(s):  
R. Han ◽  
S. Luber
Keyword(s):  
Fast Estimation ◽  
Moller Plesset

A Fast Estimation Method of Soil Discharged by an Earth Pressure Balanced Shield Machine

2021 ◽  
Author(s):  
Zhu Wen ◽  
Xuening Rong ◽  
Zhen Wang ◽  
Songtong Han ◽  
Ziming Xiong ◽  
...  
Keyword(s):  
Estimation Method ◽  
Earth Pressure ◽  
Fast Estimation ◽  
Shield Machine

Increasing fast estimation of assessment of navigation parameters for the UAV based on a linear Kalman filter

2021 ◽  
Author(s):  
M. A. Isaev ◽  
G. I. Linets ◽  
V. I. Nikulin ◽  
S. V. Melnikov ◽  
A. M. Isaev
Keyword(s):  
Kalman Filter ◽  
Fast Estimation

Density functional and Møller–Plesset studies of cyclobutanone⋯HF and ⋯HCl complexes

2008 ◽  
Vol 15 (5) ◽  
pp. 525-536 ◽  
Author(s):  
Hossein Hooshyar ◽  
Hedayat Rahemi ◽  
Muhammad Hossein Akhbari Shad ◽  
Behrooz Khezri
Keyword(s):  
Density Functional ◽  
Moller Plesset

scholarly journals Improved infrared thermography method for fast estimation of complex phase diagrams

2019 ◽  
Vol 675 ◽  
pp. 84-91 ◽  
Author(s):  
Clément Mailhé ◽  
Marie Duquesne ◽  
Imane Mahroug ◽  
Elena Palomo del Barrio
Keyword(s):  
Phase Diagrams ◽  
Infrared Thermography ◽  
Complex Phase ◽  
Fast Estimation

scholarly journals Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions

Molecules ◽  
2020 ◽  
Vol 25 (14) ◽  
pp. 3294 ◽  
Author(s):  
Sławomir J. Grabowski
Keyword(s):  
Hydrogen Bonds ◽  
Molecular Hydrogen ◽  
Spectroscopic Properties ◽  
Lewis Base ◽  
Basis Set ◽  
Orbital Method ◽  
Topological Parameters ◽  
Theoretical Approaches ◽  
Strength Of Interaction ◽  
Moller Plesset

The second-order Møller–Plesset perturbation theory calculations with the aug-cc-pVTZ basis set were performed for complexes of molecular hydrogen. These complexes are connected by various types of interactions, the hydrogen bonds and halogen bonds are most often represented in the sample of species analysed; most interactions can be classified as σ-hole and π-hole bonds. Different theoretical approaches were applied to describe these interactions: Quantum Theory of ‘Atoms in Molecules’, Natural Bond Orbital method, or the decomposition of the energy of interaction. The energetic, geometrical, and topological parameters are analysed and spectroscopic properties are discussed. The stretching frequency of the H-H bond of molecular hydrogen involved in intermolecular interactions is considered as a parameter expressing the strength of interaction.

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