These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
3. Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K. de Oliveira-Filho AG; Ornellas FR; Bowman JM J Phys Chem Lett; 2014 Feb; 5(4):706-12. PubMed ID: 26270841 [TBL] [Abstract][Full Text] [Related]
4. Product Translational and Vibrational Distributions for the OH/OD + CH4/CD4 Reactions from Quasiclassical Trajectory Calculations. Comparison with Experiment. Espinosa-Garcia J; Corchado JC J Phys Chem B; 2016 Mar; 120(8):1446-53. PubMed ID: 26061483 [TBL] [Abstract][Full Text] [Related]
5. Full-dimensional analytical potential energy surface describing the gas-phase Cl + C Rangel C; Espinosa-Garcia J Phys Chem Chem Phys; 2018 Feb; 20(6):3925-3938. PubMed ID: 29350740 [TBL] [Abstract][Full Text] [Related]
6. Kinetics and dynamics study of the OH + C Rangel C; Garcia-Chamorro M; Corchado JC; Espinosa-Garcia J Phys Chem Chem Phys; 2020 Jul; 22(26):14796-14810. PubMed ID: 32578642 [TBL] [Abstract][Full Text] [Related]
7. Quantum dynamics calculations reveal temperature independence of kinetic isotope effect of the OH + HBr/DBr reaction. Wang Y; Wang D J Chem Phys; 2018 Jul; 149(3):034302. PubMed ID: 30037263 [TBL] [Abstract][Full Text] [Related]
8. Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction. Suleimanov YV; Espinosa-Garcia J J Phys Chem B; 2016 Mar; 120(8):1418-28. PubMed ID: 25853403 [TBL] [Abstract][Full Text] [Related]
9. Kinetic study of the CN + C Espinosa-Garcia J; Bhowmick S Phys Chem Chem Phys; 2024 Mar; 26(10):8344-8355. PubMed ID: 38391269 [TBL] [Abstract][Full Text] [Related]
10. Thermal rate constants for the O(3P) + HBr and O(3P) + DBr reactions: transition-state theory and quantum mechanical calculations. de Oliveira-Filho AG; Ornellas FR; Peterson KA; Mielke SL J Phys Chem A; 2013 Dec; 117(48):12703-10. PubMed ID: 24246055 [TBL] [Abstract][Full Text] [Related]
11. Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction. Monge-Palacios M; Rangel C; Espinosa-Garcia J J Chem Phys; 2013 Feb; 138(8):084305. PubMed ID: 23464149 [TBL] [Abstract][Full Text] [Related]
12. Quasi-Classical Trajectory Study of the CN + NH Espinosa-Garcia J; Rangel C; Garcia-Chamorro M; Corchado JC Molecules; 2021 Feb; 26(4):. PubMed ID: 33668582 [TBL] [Abstract][Full Text] [Related]
13. Ab initio potential energy surface, variational transition state theory, and quasiclassical trajectory studies of the F+CH4-->HF+CH3 reaction. Troya D; Millán J; Baños I; González M J Chem Phys; 2004 Mar; 120(11):5181-91. PubMed ID: 15267389 [TBL] [Abstract][Full Text] [Related]
14. Full-Dimensional Potential Energy and Dipole Moment Surfaces of GeH Nikitin AV; Rey M; Rodina A; Krishna BM; Tyuterev VG J Phys Chem A; 2016 Nov; 120(45):8983-8997. PubMed ID: 27762556 [TBL] [Abstract][Full Text] [Related]
15. Insights into the bond-selective reaction of Cl + HOD(n(OH)) → HCl + OD. Li J; Song H; Guo H Phys Chem Chem Phys; 2015 Feb; 17(6):4259-67. PubMed ID: 25571941 [TBL] [Abstract][Full Text] [Related]
16. Kinetics study of the CN + CH Espinosa-Garcia J; Rangel C; Suleimanov YV Phys Chem Chem Phys; 2017 Jul; 19(29):19341-19351. PubMed ID: 28703823 [TBL] [Abstract][Full Text] [Related]
17. The hydrogen abstraction reaction O(3P) + CH4: a new analytical potential energy surface based on fit to ab initio calculations. González-Lavado E; Corchado JC; Espinosa-Garcia J J Chem Phys; 2014 Feb; 140(6):064310. PubMed ID: 24527918 [TBL] [Abstract][Full Text] [Related]
18. An ab initio study on thermal rearrangement reactions of 1-silylprop-2-en-1-ol H3SiCH(OH)CH=CH2. Yu Y; Feng S; Feng D J Phys Chem A; 2005 Apr; 109(16):3663-8. PubMed ID: 16839032 [TBL] [Abstract][Full Text] [Related]