scholarly journals Simple position and orientation preconditioning scheme for minimum energy path calculations

2021 ◽  
Vol 42 (11) ◽  
pp. 761-770
Author(s):  
Christopher Robertson ◽  
Scott Habershon
Keyword(s):  
Minimum Energy ◽  
Minimum Energy Path ◽  
Position And Orientation

scholarly journals Minimum-Energy Path for a U6 RNA Conformational Change Involving Protonation, Base-Pair Rearrangement and Base Flipping

2009 ◽  
Vol 391 (5) ◽  
pp. 894-905 ◽  
Author(s):  
Vincenzo Venditti ◽  
Lawrence Clos ◽  
Neri Niccolai ◽  
Samuel E. Butcher
Keyword(s):  
Conformational Change ◽  
Base Pair ◽  
Minimum Energy ◽  
Minimum Energy Path ◽  
Base Flipping ◽  
U6 Rna

scholarly journals On apparent barrier-free reactions

2020 ◽  
Vol 3 (1) ◽  
pp. 3-8
Author(s):  
Maikel Ballester
Keyword(s):  
Low Temperature ◽  
Chemical Reactions ◽  
Rate Constant ◽  
Kinetic Models ◽  
Rate Coefficient ◽  
Minimum Energy ◽  
Temperature Limit ◽  
Rate Coefficients ◽  
Minimum Energy Path ◽  
Full Dimension

Rate coefficients of bi-molecular chemical reactions are fundamental for kinetic models. The rate coefficient dependence on temperature is commonly extracted from the analyses of the reaction minimum energy path. However, a full dimension study of the same reaction may suggest a different asymptotic low-temperature limit in the rate constant than the obtained from the energetic profile.

Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering

Science ◽  
2012 ◽  
Vol 336 (6089) ◽  
pp. 1687-1690 ◽  
Author(s):  
Justin Jankunas ◽  
Richard N. Zare ◽  
Foudhil Bouakline ◽  
Stuart C. Althorpe ◽  
Diego Herráez-Aguilar ◽  
...  
Keyword(s):  
Cross Sections ◽  
Collision Energy ◽  
Minimum Energy ◽  
Angular Distributions ◽  
Quantum Mechanical ◽  
Minimum Energy Path ◽  
Reactive Scattering ◽  
Rotational Excitation ◽  
Reaction Products ◽  
Trajectory Calculations

When a hydrogen (H) atom approaches a deuterium (D2) molecule, the minimum-energy path is for the three nuclei to line up. Consequently, nearly collinear collisions cause HD reaction products to be backscattered with low rotational excitation, whereas more glancing collisions yield sideways-scattered HD products with higher rotational excitation. Here we report that measured cross sections for the H + D2 → HD(v′ = 4, j′) + D reaction at a collision energy of 1.97 electron volts contradict this behavior. The anomalous angular distributions match closely fully quantum mechanical calculations, and for the most part quasiclassical trajectory calculations. As the energy available in product recoil is reduced, a rotational barrier to reaction cuts off contributions from glancing collisions, causing high-j′ HD products to become backward scattered.

scholarly journals A preconditioning scheme for minimum energy path finding methods

2019 ◽  
Vol 150 (9) ◽  
pp. 094109 ◽  
Author(s):  
Stela Makri ◽  
Christoph Ortner ◽  
James R. Kermode
Keyword(s):  
Minimum Energy ◽  
Minimum Energy Path ◽  
Path Finding
Sign in / Sign up

Export Citation Format

Share Document