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1

Introductory lecture: Nonadiabatic effects in chemical dynamics

Jasper, Ahren W., Zhu, Chaoyuan, Nangia, Shikha, Truhlar, Donald G.

Journal:

Faraday Discussions

Year:

2004

Language:

english

File:

PDF, 242 KB

english, 2004

2

The reaction between propene and hydroxyl

Zádor, Judit, Jasper, Ahren W., Miller, James A.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.24 MB

english, 2009

3

Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials

Jasper, Ahren W., Miller, James A.

Journal:

Combustion and Flame

Year:

2014

Language:

english

File:

PDF, 834 KB

english, 2014

4

Critical Properties of Aluminum

Bhatt, Divesh, Jasper, Ahren W., Schultz, Nathan E., Siepmann, J. Ilja, Truhlar, Donald G.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 278 KB

english, 2006

5

Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories

Zhu, Chaoyuan, Nangia, Shikha, Jasper, Ahren W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 377 KB

english, 2004

6

Coupled quasidiabatic potential energy surfaces for LiFH

Jasper, Ahren W., Hack, Michael D., Truhlar, Donald G., Piecuch, Piotr

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 434 KB

english, 2002

7

Coupled-surface investigation of the photodissociation of NH[sub 3](Ã): Effect of exciting the symmetric and antisymmetric stretching modes

Bonhommeau, David, Valero, Rosendo, Truhlar, Donald G., Jasper, Ahren W.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.13 MB

english, 2009

8

Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene

Mebel, Alexander M., Georgievskii, Yuri, Jasper, Ahren W., Klippenstein, Stephen J.

Journal:

Proceedings of the Combustion Institute

Year:

2016

Language:

english

File:

PDF, 1.90 MB

english, 2016

9

Theoretical Study of the Ti–Cl Bond Cleavage Reaction in TiCl4

Nurkowski, Daniel, Jasper, Ahren W., Akroyd, Jethro, Kraft, Markus

Journal:

Zeitschrift für Physikalische Chemie

Year:

2017

Language:

english

File:

PDF, 643 KB

english, 2017

10

Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

Nurkowski, Daniel, Klippenstein, Stephen J., Georgievskii, Yuri, Verdicchio, Marco, Jasper, Ahren W., Akroyd, Jethro, Mosbach, Sebastian, Kraft, Markus

Journal:

Zeitschrift für Physikalische Chemie

Year:

2015

Language:

english

File:

PDF, 738 KB

english, 2015

11

Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals

Jasper, Ahren W, Gruey, Zackery Boone, Harding, Lawrence B, Georgievskii, Yuri, Klippenstein, Stephen J, Wagner, Albert F.

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 2.85 MB

english, 2018

12

Exploring the negative temperature coefficient behavior of acetaldehyde based on detailed intermediate measurements in a jet-stirred reactor

Tao, Tao, Sun, Wenyu, Hansen, Nils, Jasper, Ahren W., Moshammer, Kai, Chen, Bingjie, Wang, Zhandong, Huang, Can, Dagaut, Philippe, Yang, Bin

Journal:

Combustion and Flame

Year:

2018

Language:

english

File:

PDF, 2.15 MB

english, 2018

13

Theoretical rate coefficients for the reaction of methyl radical with hydroperoxyl radical and for methylhydroperoxide decomposition

Ahren W. Jasper, Stephen J. Klippenstein, Lawrence B. Harding

Journal:

Proceedings of the Combustion Institute

Year:

2009

Language:

english

File:

PDF, 253 KB

english, 2009

14

Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations

Ahren W. Jasper, Donald G. Truhlar

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 96 KB

english, 2003

15

Theoretical Unimolecular Kinetics for CH4 + M ⇄ CH3 + H + M in Eight Baths, M = He, Ne, Ar, Kr, H2, N2, CO, and CH4

Jasper, Ahren W., Miller, James A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.43 MB

english, 2011

16

The vibration–rotation–tunneling spectrum of the polar and T-shaped-N-in isomers of (NNO)2

Xiao-Gang Wang, Tucker Carrington Jr., Richard Dawes, Ahren W. Jasper

Journal:

Journal of Molecular Spectroscopy

Year:

2011

Language:

english

File:

PDF, 841 KB

english, 2011

17

Structures, Rugged Energetic Landscapes, and Nanothermodynamics of Aln (2 ≤ n ≤ 65) Particles

Li, Zhen Hua, Jasper, Ahren W., Truhlar, Donald G.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 970 KB

english, 2007

18

Separability of Tight and Roaming Pathways to Molecular Decomposition

Harding, Lawrence B., Klippenstein, Stephen J., Jasper, Ahren W.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.79 MB

english, 2012

19

Ab initio methods for reactive potential surfaces

Harding, Lawrence B., Klippenstein, Stephen J., Jasper, Ahren W.

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 2.44 MB

english, 2007

20

Phase Behavior of Elemental Aluminum Using Monte Carlo Simulations

Bhatt, Divesh, Schultz, Nathan E., Jasper, Ahren W., Siepmann, J. Ilja, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 204 KB

english, 2006

21

Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã [sup 2]A[sup ʹ]) state of HO[sub 2]

Li, Anyang, Xie, Daiqian, Dawes, Richard, Jasper, Ahren W., Ma, Jianyi, Guo, Hua

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 725 KB

english, 2010

22

Identification of Tetrahydrofuran Reaction Pathways in Premixed Flames

Kasper, Tina, Lucassen, Arnas, Jasper, Ahren W., Li, Wenjun, Westmoreland, Philip R., Kohse-Höinghaus, Katharina, Yang, Bin, Wang, Juan, Cool, Terrill A., Hansen, Nils

Journal:

Zeitschrift für Physikalische Chemie

Year:

2011

Language:

english

File:

PDF, 1.58 MB

english, 2011

23

The Effect of Spin−Orbit Splitting on the Association Kinetics of Barrierless Halogen Atom−Hydrocarbon Radical Reactions

Jasper, Ahren W., Klippenstein, Stephen J., Harding, Lawrence B.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.61 MB

english, 2010

24

Non-Born−Oppenheimer Molecular Dynamics

Jasper, Ahren W., Nangia, Shikha, Zhu, Chaoyuan, Truhlar, Donald G.

Journal:

Accounts of Chemical Research

Year:

2006

Language:

english

File:

PDF, 210 KB

english, 2006

25

Collisional Energy Transfer in Unimolecular Reactions: Direct Classical Trajectories for CH 4 ⇄ CH 3 + H in Helium

Jasper, Ahren W., Miller, James A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.16 MB

english, 2009

26

Analytic Potential Energy Functions for Simulating Aluminum Nanoparticles

Jasper, Ahren W., Schultz, Nathan E., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 90 KB

english, 2005

27

Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectories

Jasper, Ahren W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 504 KB

english, 2005

28

Theoretical and Experimental Spectroscopy of the S 2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States

Dawes, Richard, Jasper, Ahren W., Tao, Chong, Richmond, Craig, Mukarakate, Calvin, Kable, Scott H., Reid, Scott A.

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.33 MB

english, 2010

29

Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions

Jasper, Ahren W., Stechmann, Samuel N., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 354 KB

english, 2002

30

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

Zhu, Chaoyuan, Jasper, Ahren W., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 99 KB

english, 2005

31

Collision Efficiency of Water in the Unimolecular Reaction CH 4 (+H 2 O) ⇆ CH 3 + H (+H 2 O): One-Dimensional and Two-Dimensional Solutions of the Low-Pressure-Limit Master Equation

Jasper, Ahren W., Miller, James A., Klippenstein, Stephen J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.13 MB

english, 2013

32

Hydrogen-assisted isomerizations of fulvene to benzene and of larger cyclic aromatic hydrocarbons

Jasper, Ahren W., Hansen, Nils

Journal:

Proceedings of the Combustion Institute

Year:

2013

Language:

english

File:

PDF, 477 KB

english, 2013

33

Transferability of Orthogonal and Nonorthogonal Tight-Binding Models for Aluminum Clusters and Nanoparticles

Jasper, Ahren W., Schultz, Nathan E., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 199 KB

english, 2007

34

The Dissociation of Diacetyl: A Shock Tube and Theoretical Study

Yang, Xueliang, Jasper, Ahren W., Kiefer, John H., Tranter, Robert S.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 892 KB

english, 2009

35

Chemical Structures of Low-Pressure Premixed Methylcyclohexane Flames as Benchmarks for the Development of a Predictive Combustion Chemistry Model

Skeen, Scott A., Yang, Bin, Jasper, Ahren W., Pitz, William J., Hansen, Nils

Journal:

Year:

2011

Language:

english

File:

PDF, 1.74 MB

english, 2011

36

Narrow Subthreshold Quantum Mechanical Resonances in the Li + HF → H + LiF Reaction †

Wei, Liqiang, Jasper, Ahren W., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 187 KB

english, 2003

37

Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings?

Hack, Michael D., Jasper, Ahren W., Volobuev, Yuri L., Schwenke, David W., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 192 KB

english, 2000

38

Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr +

Valero, Rosendo, Truhlar, Donald G., Jasper, Ahren W.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 232 KB

english, 2008

39

Anharmonic Vibrational Properties from Intrinsic n -Mode State Densities

Kamarchik, Eugene, Jasper, Ahren W.

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 894 KB

english, 2013

40

Analytic Potential Energy Functions for Aluminum Clusters

Jasper, Ahren W., Staszewski, Przemysław, Staszewska, Grażyna, Schultz, Nathan E., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 117 KB

english, 2004

41

Kinetics of the Reaction of Methyl Radical with Hydroxyl Radical and Methanol Decomposition †

Jasper, Ahren W., Klippenstein, Stephen J., Harding, Lawrence B., Ruscic, Branko

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 253 KB

english, 2007

42

Secondary Kinetics of Methanol Decomposition: Theoretical Rate Coefficients for 3 CH 2 + OH, 3 CH 2 + 3 CH 2 , and 3 CH 2 + CH 3

Jasper, Ahren W., Klippenstein, Stephen J., Harding, Lawrence B.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 180 KB

english, 2007

43

Quantum Mechanical and Quasiclassical Trajectory Surface Hopping Studies of the Electronically Nonadiabatic Predissociation of the Ã State of NaH 2

Hack, Michael D., Jasper, Ahren W., Volobuev, Yuri L., Schwenke, David W., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 218 KB

english, 1999

44

The Role of Excited Electronic States in Hypervelocity Collisions: Enhancement of the O( 3 P) + HCl → OCl + H Reaction Channel

Binder, Andrew J., Dawes, Richard, Jasper, Ahren W., Camden, Jon P.

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 2.47 MB

english, 2010

45

Electronic decoherence time for non-Born-Oppenheimer trajectories

Jasper, Ahren W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 298 KB

english, 2005

46

Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study

Jasper, Ahren W., Hack, Michael D., Chakraborty, Arindam, Truhlar, Donald G., Piecuch, Piotr

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 342 KB

english, 2001

47

First-principles binary diffusion coefficients for H, H2, and four normal alkanes + N2

Jasper, Ahren W., Kamarchik, Eugene, Miller, James A., Klippenstein, Stephen J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.06 MB

english, 2014

48

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method

Nangia, Shikha, Jasper, Ahren W., Miller, Thomas F., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 369 KB

english, 2004

49

Non-Born–Oppenheimer trajectories with self-consistent decay of mixing

Zhu, Chaoyuan, Jasper, Ahren W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 393 KB

english, 2004

50

The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations

Jasper, Ahren W., Hack, Michael D., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 389 KB

english, 2001

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