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.
2. Interpolating moving least-squares methods for fitting potential energy surfaces: an application to the H2CN unimolecular reaction. Guo Y; Harding LB; Wagner AF; Minkoff M; Thompson DL J Chem Phys; 2007 Mar; 126(10):104105. PubMed ID: 17362059 [TBL] [Abstract][Full Text] [Related]
3. Collision energy dependence of the O(1D) + HCl --> OH + Cl(2P) reaction studied by crossed beam scattering and quasiclassical trajectory calculations on ab initio potential energy surfaces. Kohguchi H; Suzuki T; Nanbu S; Ishida T; Mil'nikov GV; Oloyede P; Nakamura H J Phys Chem A; 2008 Feb; 112(5):818-25. PubMed ID: 18189375 [TBL] [Abstract][Full Text] [Related]
4. Direct dynamics simulations of O(3P) + HCl at hyperthermal collision energies. Camden JP; Schatz GC J Phys Chem A; 2006 Dec; 110(51):13681-5. PubMed ID: 17181321 [TBL] [Abstract][Full Text] [Related]
5. Interpolating moving least-squares methods for fitting potential energy surfaces: using classical trajectories to explore configuration space. Dawes R; Passalacqua A; Wagner AF; Sewell TD; Minkoff M; Thompson DL J Chem Phys; 2009 Apr; 130(14):144107. PubMed ID: 19368429 [TBL] [Abstract][Full Text] [Related]
6. Dynamics of energy transfer in collisions of O(3P) atoms with a 1-decanethiol self-assembled monolayer surface. Tasić US; Yan T; Hase WL J Phys Chem B; 2006 Jun; 110(24):11863-77. PubMed ID: 16800489 [TBL] [Abstract][Full Text] [Related]
7. O(3P) + CO2 collisions at hyperthermal energies: dynamics of nonreactive scattering, oxygen isotope exchange, and oxygen-atom abstraction. Yeung LY; Okumura M; Zhang J; Minton TK; Paci JT; Karton A; Martin JM; Camden JP; Schatz GC J Phys Chem A; 2012 Jan; 116(1):64-84. PubMed ID: 22185296 [TBL] [Abstract][Full Text] [Related]
8. Ab initio and dynamics study of the O(3P) + NH3 and O(3P) + N2H4 reactions at hyperthermal collision energies. Troya D; Mosch M; O'Neill KA J Phys Chem A; 2009 Dec; 113(50):13863-70. PubMed ID: 19886614 [TBL] [Abstract][Full Text] [Related]
9. An ab initio potential surface describing abstraction and exchange for H+CH4. Zhang X; Braams BJ; Bowman JM J Chem Phys; 2006 Jan; 124(2):021104. PubMed ID: 16422563 [TBL] [Abstract][Full Text] [Related]
10. Interpolating moving least-squares methods for fitting potential energy surfaces: computing high-density potential energy surface data from low-density ab initio data points. Dawes R; Thompson DL; Guo Y; Wagner AF; Minkoff M J Chem Phys; 2007 May; 126(18):184108. PubMed ID: 17508793 [TBL] [Abstract][Full Text] [Related]
11. Ab initio analytical potential energy surface and quasiclassical trajectory study of the O(+)((4)S)+H(2)(X (1)Sigma(g) (+))-->OH(+)(X (3)Sigma(-))+H((2)S) reaction and isotopic variants. Martínez R; Millán J; Gonzalez M J Chem Phys; 2004 Mar; 120(10):4705-14. PubMed ID: 15267331 [TBL] [Abstract][Full Text] [Related]
12. Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A''). Braams BJ; Yu HG Phys Chem Chem Phys; 2008 Jun; 10(21):3150-5. PubMed ID: 18688380 [TBL] [Abstract][Full Text] [Related]
13. Ab initio and direct quasiclassical-trajectory study of the Cl + CH4-->HCl + CH3 reaction. Troya D; Weiss PJ J Chem Phys; 2006 Feb; 124(7):74313. PubMed ID: 16497042 [TBL] [Abstract][Full Text] [Related]
14. Classical trajectory study of the dynamics of the reaction of Cl atoms with ethane. Greaves SJ; Orr-Ewing AJ; Troya D J Phys Chem A; 2008 Oct; 112(39):9387-95. PubMed ID: 18636702 [TBL] [Abstract][Full Text] [Related]
15. Quantum and quasiclassical studies of the O(3P)+HCl-->OH+Cl(2P) reaction using benchmark potential surfaces. Xie T; Bowman J; Duff JW; Braunstein M; Ramachandran B J Chem Phys; 2005 Jan; 122(1):14301. PubMed ID: 15638653 [TBL] [Abstract][Full Text] [Related]
16. Study of the C(3P) + OH(X2Pi) --> CO(a3Pi) + H(2S) reaction: fully global ab initio potential energy surfaces of the 12A'' and 14A'' excited states and non adiabatic couplings. Zanchet A; Bussery-Honvault B; Jorfi M; Honvault P Phys Chem Chem Phys; 2009 Aug; 11(29):6182-91. PubMed ID: 19606328 [TBL] [Abstract][Full Text] [Related]
17. Direct versus resonances mediated F+OH collisions on a new 3A" potential energy surface. Gómez-Carrasco S; González-Snchez L; Aguado A; Roncero O; Alvariño JM; Hernández ML; Paniagua M J Chem Phys; 2004 Sep; 121(10):4605-18. PubMed ID: 15332891 [TBL] [Abstract][Full Text] [Related]
18. Quasiclassical trajectory study of the O(3P) + CH4 --> OH + CH3 reaction with a specific reaction parameters semiempirical Hamiltonian. Troya D; García-Molina E J Phys Chem A; 2005 Apr; 109(13):3015-23. PubMed ID: 16833625 [TBL] [Abstract][Full Text] [Related]
19. Theoretical study of the dynamics of Cl + O3 reaction I. Ab initio potential energy surface and quasiclassical trajectory results. Castillo JF; Aoiz FJ; Martínez-Haya B Phys Chem Chem Phys; 2011 May; 13(18):8537-48. PubMed ID: 21437293 [TBL] [Abstract][Full Text] [Related]