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Ahren Jasper
Ahren Jasper
Verifierad e-postadress på anl.gov - Startsida
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Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories
C Zhu, S Nangia, AW Jasper, DG Truhlar
The Journal of chemical physics 121 (16), 7658-7670, 2004
3592004
Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition
AW Jasper, SJ Klippenstein, LB Harding, B Ruscic
The Journal of Physical Chemistry A 111 (19), 3932-3950, 2007
2442007
Introductory lecture: Nonadiabatic effects in chemical dynamics
AW Jasper, C Zhu, S Nangia, DG Truhlar
Faraday Discussions 127, 1-22, 2004
2342004
Non-born− oppenheimer molecular dynamics
AW Jasper, S Nangia, C Zhu, DG Truhlar
Accounts of chemical research 39 (2), 101-108, 2006
2332006
Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions
AW Jasper, SN Stechmann, DG Truhlar
The Journal of chemical physics 116 (13), 5424-5431, 2002
2032002
Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials
AW Jasper, JA Miller
Combustion and flame 161 (1), 101-110, 2014
1932014
Non-Born–Oppenheimer trajectories with self-consistent decay of mixing
C Zhu, AW Jasper, DG Truhlar
The Journal of chemical physics 120 (12), 5543-5557, 2004
1832004
Ab initio methods for reactive potential surfaces
LB Harding, SJ Klippenstein, AW Jasper
Physical Chemistry Chemical Physics 9 (31), 4055-4070, 2007
1812007
The reaction between propene and hydroxyl
J Zádor, AW Jasper, JA Miller
Physical Chemistry Chemical Physics 11 (46), 11040-11053, 2009
1732009
Predictive a priori pressure-dependent kinetics
AW Jasper, KM Pelzer, JA Miller, E Kamarchik, LB Harding, ...
Science 346 (6214), 1212-1215, 2014
1672014
Detection and Identification of the Keto-Hydroperoxide (HOOCH2OCHO) and Other Intermediates during Low-Temperature Oxidation of Dimethyl Ether
K Moshammer, AW Jasper, DM Popolan-Vaida, A Lucassen, P Diévart, ...
The Journal of Physical Chemistry A 119 (28), 7361-7374, 2015
1632015
Theoretical Unimolecular Kinetics for CH4 + M ⇄ CH3 + H + M in Eight Baths, M = He, Ne, Ar, Kr, H2, N2, CO, and CH4
AW Jasper, JA Miller
The Journal of Physical Chemistry A 115 (24), 6438-6455, 2011
1542011
Non-Born-Oppenheimer Liouville-von Neumann dynamics. Evolution of a subsystem controlled by linear and population-driven decay of mixing with decoherent and coherent switching
C Zhu, AW Jasper, DG Truhlar
Journal of chemical theory and computation 1 (4), 527-540, 2005
1532005
Temperature-and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene
AM Mebel, Y Georgievskii, AW Jasper, SJ Klippenstein
Proceedings of the Combustion Institute 36 (1), 919-926, 2017
1422017
Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations
AW Jasper, DG Truhlar
Chemical physics letters 369 (1-2), 60-67, 2003
1372003
Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models
JA Miller, R Sivaramakrishnan, Y Tao, CF Goldsmith, MP Burke, ...
Progress in Energy and Combustion Science 83, 100886, 2021
1272021
Hydrogen-assisted isomerizations of fulvene to benzene and of larger cyclic aromatic hydrocarbons
AW Jasper, N Hansen
Proceedings of the Combustion Institute 34 (1), 279-287, 2013
1172013
Roaming radicals in the thermal decomposition of dimethyl ether: Experiment and theory
R Sivaramakrishnan, JV Michael, AF Wagner, R Dawes, AW Jasper, ...
Combustion and Flame 158 (4), 618-632, 2011
1162011
“Third-Body” collision efficiencies for combustion modeling: Hydrocarbons in atomic and diatomic baths
AW Jasper, CM Oana, JA Miller
Proceedings of the combustion Institute 35 (1), 197-204, 2015
1152015
Quantum Mechanical and Quasiclassical Trajectory Surface Hopping Studies of the Electronically Nonadiabatic Predissociation of the à State of NaH2
MD Hack, AW Jasper, YL Volobuev, DW Schwenke, DG Truhlar
The Journal of Physical Chemistry A 103 (32), 6309-6326, 1999
1141999
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Artiklar 1–20