scholarly journals Energy, orbital and structural stacking landscape of a purine homodimer system

2020 ◽  
Vol 139 (10) ◽  
Author(s):  
Tomasz Sierański
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Energy Sources ◽  
Energy Decomposition ◽  
Energy Surfaces ◽  
Orbital Analysis ◽  
Insight Into

Abstract The multidimensional study, combining the extensive calculations of potential energy surfaces for the parallel-displaced configurations and methods such as energy decomposition and natural bond orbital analysis, has been carried out. The resulted data give an energy, orbital and structural landscapes of this biologically essential system. The balance of the two energy sources, electrostatic and dispersion, is clearly visible. The obtained results, taken as a whole, provide an insight into the hierarchy of intermolecular interactions in the purine system, together with their sources.

Theoretical insight into the C–H and C–C scission mechanism of ethane on a tetrahedral Pt4subnanocluster

RSC Advances ◽  
2015 ◽  
Vol 5 (51) ◽  
pp. 40978-40988 ◽  
Author(s):  
Hong-Quan Fu ◽  
Ben-Fang Su ◽  
Hua-Qing Yang ◽  
Chang-Wei Hu
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Activation Mechanism ◽  
First Excited State ◽  
State Potential ◽  
Energy Surfaces ◽  
Theoretical Insight ◽  
Insight Into

The activation mechanism of C2H6on a Pt4cluster has been theoretically investigated in the ground state and the first excited state potential energy surfaces at the BPW91/Lanl2tz, aug-cc-pvtz//BPW91/Lanl2tz, 6-311++G(d, p) level.

Spherical and hyperspherical representation of potential energy surfaces for intermolecular interactions

2010 ◽  
Vol 111 (2) ◽  
pp. 318-332 ◽  
Author(s):  
Federico Palazzetti ◽  
Elango Munusamy ◽  
Andrea Lombardi ◽  
Gaia Grossi ◽  
Vincenzo Aquilanti
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

scholarly journals Behavior of the Excited Cis Singlet State of a One-Way Isomerizing Olefin. Further Insight into Potential Energy Surfaces of 1-(3,3-Dimethyl-1-butenyl)pyrene

1991 ◽  
Vol 64 (1) ◽  
pp. 216-220 ◽  
Author(s):  
Hiroaki Okamoto ◽  
Tatsuo Arai ◽  
Hirochika Sakuragi ◽  
Katsumi Tokumaru ◽  
Yuji Kawanishi
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Singlet State ◽  
Energy Surfaces ◽  
Insight Into

scholarly journals Choosing the right molecular machine learning potential

2021 ◽  
Author(s):  
Max Pinheiro Jr ◽  
Fuchun Ge ◽  
Nicolas Ferré ◽  
Pavlo O. Dral ◽  
Mario Barbatti
Keyword(s):  
Machine Learning ◽  
Potential Energy ◽  
Quantum Chemistry ◽  
Potential Energy Surfaces ◽  
Reaction Rates ◽  
Learning Potential ◽  
Physicochemical Processes ◽  
The Right ◽  
Energy Surfaces ◽  
Insight Into

Quantum-chemistry simulations based on potential energy surfaces of molecules provide invaluable insight into the physicochemical processes at the atomistic level and yield such important observables as reaction rates and spectra....

Hyperspherical representation of potential energy surfaces: intermolecular interactions in tetra-atomic and penta-atomic systems

2011 ◽  
Vol 84 (2) ◽  
pp. 028111 ◽  
Author(s):  
Patricia R P Barreto ◽  
Alessandra F Albernaz ◽  
Federico Palazzetti ◽  
Andrea Lombardi ◽  
Gaia Grossi ◽  
...  
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Atomic Systems ◽  
Energy Surfaces
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