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Timothy C. Germann

Tim Germann

Capabilities

  • Biosciences
  • Epidemiology modeling
  • Pandemic preparedness
  • Chemical Science
  • Physical chemistry
  • Energetic materials
  • Computational Physics and Applied Mathematics
  • Computational Co-Design
  • Molecular dynamics
  • Accelerated Molecular Dynamics (AMD)
  • Agent-based applications
  • Epidemiology modeling
  • Computer and Computational Sciences
  • High performance computing
  • Exascale
  • Roadrunner
  • Petascale
  • Computational Co-Design
  • Heterogeneous Architectures
  • Accelerated architecture
  • High Energy Density Plasmas and Fluids
  • Richtmyer-Meshkov instability
  • Information Science and Technology
  • Computational Co-design
  • Exascale Co-Design Center for Materials in Extreme Environments (ExMatEx)
  • Materials
  • Materials behavior in extreme environments,
  • Dynamic loading
  • Reactive materials
  • Microscopic, mesoscopic and continuum level mechanical behavior
  • Shock physics
  • Exascale Co-Design Center for Materials in Extreme Environments (ExMatEx)
  • Weapons Science and Engineering
  • Energetic materials
  • Shock physics
  • Molecular dynamics (MD)
  • Multi-physics codes
  • Richtmyer-Meshkov instability
  • Shock-driven Mixing and Turbulence
  • Roadrunner

Expertise

Computational materials science - multimillion-atom molecular dynamics studies of shock-induced plasticity, phase transformations, chemical reactions (detonation), friction, and instabilities (Rayleigh-Taylor, Richtmyer-Meshkov).

Computational epidemiology -  development of a novel capability for large-scale agent-based simulations of infectious disease outbreaks, used to guide the design of pandemic influenza mitigation strategies.

Computational co-design - assessing tradeoffs in architecture, algorithm, and software stack design space for future exascale scientific application codes and platforms.

Education

Ph.D., Chemical Physics, (Graduate School of Arts & Sciences), Harvard University, Cambridge, MA, 6/1995

B.S., Chemistry, (College of Liberal Arts and Sciences), University of Illinois, Urbana-Champaign, IL, 5/1991

B.S., Computer Science, (College of Engineering), University of Illinois, Urbana-Champaign, IL, 5/1991

 

LANL Positions

Technical Staff Member, Theoretical (T) and Applied Physics (X) Divisions,  4/2000 to present

Deputy Group Leader, Theoretical Chemistry and Molecular Physics Group (T-12), 10/2007 to 9/2008

Director's Funded Postdoctoral Fellow, Condensed Matter and Statistical Physics Group (T-11), 8/1997 to 4/2000

 

Professional Societies

Chair, American Physical Society (APS) Division of Computational Physics (DCOMP), 3/2013 to Present 

Chair-Elect, APS DCOMP, April 2012 to 3/2013 

DOE Advanced Scienti c Computing Advisory Committee (ASCAC) Subcommittee on Facilities, 1/2013 to 3/2013 

Vice Chair, APS DCOMP, 3/2011 to 4/2012 

ASC TriLab Support Team (TST) member for the Purdue Predictive Science Academic Alliance Program (PSAAP) Center, 7/2008 - present.

Institute of Medicine (IOM) \DoD-GEIS Inuenza Surveillance and Response Assessment" committee,  11/2006 to 8/2007.

Chair of Nominations Committee, APS Topical Group on Shock Compression of Condensed Matter (GSCCM), 1/2006 to 12/2006 

Member of Nominations Committee, APS GSCCM, 1/2005 to 12/2005

 

Awards

Fellow of the American Physical Society, 2011

Los Alamos National Laboratory Distinguished Performance Award, 2009

IEEE Gordon Bell Prize Finalist, 2008

NNSA Defense Programs Award of Excellence, 2007

Los Alamos National Laboratory Distinguished Performance Award, 2007

Los Alamos National Laboratory Distinguished Copyright Award, 2007

NNSA Defense Programs Award of Excellence, 2006

Los Alamos Fellows' Prize for Outstanding Research, 2006

Elected to the International Academy of Mathematical Chemistry (IAMC), 2006

IEEE Gordon Bell Prize Finalist, 2005

IEEE Gordon Bell Prize (Performance per Dollar Category), 1998

Director's Funded Postdoctoral Fellowship, 1997 - 1999

Miller Research Fellowship, 1995 - 1997

DOE Computational Science Graduate Fellowship, 1992 - 1995

NSF Graduate Fellowship (declined), 1992

Merck Award (Outstanding Chemistry Senior), 1990

Marvel Research Award (Outstanding Senior Thesis), 1991

Los Alamos National Laboratory Distinguished Performance Award, 2005

 

Publications

S. Mazevet, F. J. Cherne, R. C. Albers, K. Kadau, and T. C. Germann, Dy­namical and transport properties of liquid gallium at high pressures, Phys. Rev. B (submitted).

X. Yu, J. Zhu, S. Du, H. Xu, S. Vogel, J. Han, T. C. Germann, J. Zhang, C. Jin, and Y. Zhao, Neon Hydrate at High Pressure: an in-situ Neutron Diffraction Study, J. Am. Chem. Soc. (submitted).

C. Brandl, T. C. Germann, A. G. Perez-Bergquist, and E. K. Cerreta, Grain boundary motion under dynamic loading: mechanism and large-scale molecular dynamics simulations, Mater. Res. Lett. (submitted).

D. Perez, S. N. Luo, A. F. Voter, and T. C. Germann, Entropic stabilization of nanoscale voids in materials under tension, Phys. Rev. Lett. (submitted).

C. Brandl, T. C. Germann, and A. Misra, Structure and shear deformation of metallic crystalline-amorphous interfaces, Acta Mater. (in press, 2013).

S. J. Fensin, C. Brandl, E. K. Cerreta, G. T. Gray, T. C. Germann, and S. M. Valone, Nanoscale Plasticity at Grain Boundaries in Face-centered Cubic Copper under Shock Loading, JOM (in press, 2013).

A. Hunter, R. F. Zhang, I. J. Beyerlein, T. C. Germann, and M. Koslowski, Dependence of equilibrium stacking fault width in fcc metals on the γ-surface, Mod. Sim. Mat. Sci. Eng. 21, 025015 (2013).

R. F. Zhang, T. C. Germann, J. Wang, X.-Y. Liu, and I. J. Beyerlein, Role of interface structure on the plastic response of Cu/Nb nanolaminates under shock compression: non-equilibrium molecular dynamics simulations, Scripta Mat. 68, 114–117 (2013).

V. Dupont and T. C. Germann, Strain rate and orientation dependencies of the strength of single crystalline copper under compression, Phys. Rev. B 86, 134111 (2012).

A. G. Perez-Bergquist, E. K. Cerreta, C. P. Trujillo, G. T. Gray III, C. Brandl, and T. C. Germann, Transmission electron microscopy study of the role of interface structure at 100/111 boundaries in a shocked copper multicrystal, Scripta Mat. 67, 412–415 (2012).

R. F. Zhang, J. Wang, I. J. Beyerlein, A. Misra, and T. C. Germann, Atomic-scale study of nucleation of dislocations from fcc-bcc interfaces, Acta Mat. 60, 2855–2865 (2012).

E. K. Cerreta, J. P. Escobedo, A. Perez-Bergquist, D. D. Koller, C. P. Trujillo, G. T. Gray III, C. Brandl, and T. C. Germann, Early Stage Dynamic Damage and the Role of Grain Boundary Type, Scripta Mat. 66, 638–641 (2012).

X.-Y. Liu, B. P. Uberuaga, M. J. Demkowicz, T. C. Germann, A. Misra, and M. Nastasi, Mechanism for recombination of radiation-induced point defects at interphase boundaries, Phys. Rev. B 85, 012103 (2012).

W. Z. Han, Q. An, S. N. Luo, T. C. Germann, D. L. Tonks, and W. A. Goddard III, Deformation and spallation of shocked Cu bicrystals with Σ3 coherent and symmetric incoherent twin boundaries, Phys. Rev. B 85, 024107 (2012).

G. Dimonte, G. Terrones, F. J. Cherne, T. C. Germann, V. Dupont, K. Kadau, W. T. Buttler, D. M. Oro, C. Morris and D. L. Preston, Use of the Richtmyer-Meshkov instability to infer yield stress at high-energy-densities, Phys. Rev. Lett. 107, 264502 (2011).

R. F. Zhang, J. Wang, I. J. Beyerlein, and T. C. Germann, Twinning in bcc metals under shock loading: A challenge to empirical potentials, Phil. Mag. Lett. 91, 731–740 (2011).

A. HuB. Arman, C. Brandl, S.-N. Luo, T. C. Germann, A. Misra, and T. C¸ a˘gın, Plasticity in Cu/Cu46Zr54 glass nanolaminates under uniaxial compression, J. Appl. Phys. 110, 043539 (2011).

W. Z. Han, A. Misra, N. A. Mara, T. C. Germann, J. K. Baldwin, and S. N. Luo, Role of interfaces in shock-induced plasticity in Cu/Nb nanolaminates, Phil. Mag. 91, 4172–4185 (2011).

S. Du, T. C. Germann, J. S. Francisco, K. A. Peterson, H.-G. Yu, and J. R. Lyons, The kinetics study of the S + S2 → S3 reaction by the chaperone mechanism, J. Chem. Phys 134, 154508 (2011).

S. D. Herring, T. C. Germann, and N. Grønbech-Jensen, Effects of void size, density, and arrangement on deflagration and detonation sensitivity of a reactive empirical bond order high explosive, Phys. Rev. B 82, 214108 (2010).

S.-N. Luo, T. C. Germann, D. L. Tonks, and Q. An, Shock wave loading of copper bicrystals with asymmetric Σ3(110) tilt grain boundaries, J. Appl. Phys. 103, 093526 (2010).

S.-N. Luo, T. C. Germann, T. G. Desai, and D. L. Tonks, Anisotropic shock response of columnar nanocrystalline Cu, J. Appl. Phys. 107, 123507 (2010).

X.-Y. Liu, R. G. Hoagland, J. Wang, T. C. Germann, and A. Misra, The in­fluence of dilute heats of mixing on the atomic structures, defect energetics and mechanical properties of fcc-bcc interfaces, Acta Mat. 58, 4549–4557 (2010).

B. Arman, S.-N. Luo, T. C. Germann, and T. C¸ a˘gın, Dynamic response of Cu46Zr54 metallic glass to high strain rate shock loading: plasticity, spall and atomic-level structure, Phys. Rev. B 81, 144201 (2010).

K. Kadau, J. L. Barber, T. C. Germann, B. L. Holian, and B. J. Alder, Atomistic methods in fluid simulation, Phil. Trans. Roy. Soc. A 368, 1547–1560 (2010).

S. N. Luo, T. C. Germann, and D. L. Tonks, The effect of vacancies on dynamic response of single crystal Cu to shock waves, J. Appl. Phys. 107, 056102 (2010).

Higginbotham, R. C. Albers, T. C. Germann, B. L. Holian, K. Kadau, P. S. Lomdahl, W. J. Murphy, B. Nagler, and J. S. Wark, Predicting EXAFS sig­nals from shock compressed iron by use of molecular dynamics simulations, High Energy Density Physics 5, 44–50 (2009).

S. N. Luo, T. C. Germann, and D. L. Tonks, Spall damage of copper under supported and decaying shock loading, J. Appl. Phys. 106, 123518 (2009).

T. C. Germann, K. Kadau, and S. Swaminarayan, 369 TFlop/s molecular dy­namics simulations on the petaflop hybrid supercomputer “Roadrunner.” Con­currency and Computation -Pract. Exper. 21, 2143–2159 (2009).

S. N. Luo, Q. An, T. C. Germann, and L. B. Ho, Shock-induced spall in solid and liquid Cu at extreme strain rates, J. Appl. Phys. 106, 013502 (2009).

J. Quenneville and T. C. Germann, A quantum chemistry study of Diels-Alder dimerizations in benzene and anthracene, J. Chem. Phys 131, 024313 (2009).

G. Kimminau, B. Nagler, A. Higginbotham, W. J. Murphy, N. Park, J. Hawreliak, K. Kadau, T. C. Germann, E. M. Bringa, D. H. Kalantar, H. E. Lorenzana, B. A. Remington, and J. S. Wark, Simulating Picosecond X-ray Diffraction from Shocked Crystals by use of Molecular Dynamics, J. Phys. Cond. Mat. 20, 505203 (2008).

T. C. Germann and K. Kadau, Trillion-Atom Molecular Dynamics Becomes a Reality, Int. J. Mod. Phys. C 19, 1315–1319 (2008).

A. J. Heim, N. Grønbech-Jensen, E. M. Kober, and T. C. Germann, Molecular Dynamics Simulations of Detonation Instability, Phys. Rev. E 78, 046710 (2008).

A. J. Heim, N. Grønbech-Jensen, E. M. Kober, J. J. Erpenbeck, and T. C. Ger­mann, Interaction Potential for Atomic Simulations of Conventional High Ex­plosives, Phys. Rev. E 78, 046709 (2008).

K. Kadau, J. L. Barber, T. C. Germann, and B. J. Alder, Scaling of atomistic fluid dynamics simulations, Phys. Rev. E 78, 045301 (2008).

J. L. Barber, K. Kadau, T. C. Germann, and B. J. Alder, Initial growth of the Rayleigh-Taylor instability via molecular dynamics, Eur. Phys. J. B 64, 271–276 (2008).

M. E. Halloran, N. M. Ferguson, S. Eubank, I. M. Longini, D. A. T. Cummings,

B. Lewis, S. Xu, C. Fraser, A. Vullikanti, T. C. Germann, D. Wagener, R. Beckman, K. Kadau, C. Barrett, C. A. Macken, D. S. Burke, and P. Cooley,

Modeling Targeted Layered Containment of an Influenza Pandemic in the United States, Proc. Natl. Acad. Sci. USA 105, 4639–4644 (2008).

B. R. de Supinski, M. Schulz, V. V. Bulatov, W. Cabot, B. Chan, A. W. Cook, E. W. Draeger, J. N. Glosli, J. A. Greenough, K. Henderson, A. Kubota, S. Louis, B. J. Miller, M. V. Patel, T. E. Spelce, F. H. Streitz, P. L. Williams, R. K. Yates, A. Yoo, G. Almasi, G. Bhanot, A. Gara, J. A. Gunnels, M. Gupta, J. Moreira, J. Sexton, B. Walkup, C. Archer, F. Gygi, T. C. Germann, K. Kadau, P. S. Lomdahl, W. McLendon, B. Hendrickson, F. Franchetti, S. Kral, J. Lorenz, C. ¨W. Ueberhuber, E. Chow, U. C¸ ataly¨urek, BlueGene/L Applications: Parallelism on a Massive Scale, Int. J. High Performance Computing Applications 22, 33–51 (2008).

S. Zhao, T. C. Germann, and A. Strachan, Melting and alloying of Ni/Al nanolam­inates induced by shock loading: A molecular dynamics simulation study, Phys. Rev. B 76, 104105 (2007).

A. J. Heim, N. Grønbech-Jensen, T. C. Germann, E. M. Kober, B. L. Holian, and P. S. Lomdahl, Influence of Interatomic Bonding Potentials on Detonation Properties, Phys. Rev. E 76, 026318 (2007).

S. Zhao, T. C. Germann, and A. Strachan, Molecular Dynamics Characterization of the Response of Ni/Al Nanolaminates under Dynamic Loading, J. Propul. Power 23, 693–697 (2007).

S. Zhao, T. C. Germann, and A. Strachan, Molecular dynamics simulation of dy­namical response of perfect and porous Ni/Al nanolaminates under shock loading, Phys. Rev. B 76, 014103 (2007).

K. Kadau, C. Rosenblatt, J. L. Barber, T. C. Germann, Z. Huang, P. Carl`es, and B. J. Alder, The importance of fluctuations in fluid mixing, Proc. Natl. Acad. Sci. USA 104, 7741-7745 (2007).

K. Kadau, T. C. Germann, P. S. Lomdahl, R. C. Albers, J. S. Wark, A. Hig­ginbotham, and B. L. Holian, Shock Waves in Polycrystalline Iron, Phys. Rev. Lett. 98, 135701 (2007).

K. Kadau, T. C. Germann, and P. S. Lomdahl, Molecular Dynamics Comes of Age: 320 Billion Atom Simulation on BlueGene/L, Int. J. Mod. Phys. C 17, 1755–1761 (2006).

T.C. Germann, Large-scale molecular dynamics simulations of hyperthermal clus­ter impact, Int. J. Impact Eng. 33, 285–293 (2006).

J. Hawreliak, J. D. Colvin, J. H. Eggert, D. H. Kalantar, H. E. Lorenzana, J. S. St¨olken, H. M. Davies, T. C. Germann, B. L. Holian, K. Kadau, P. S. Lomdahl, A. Higginbotham, K. Rosolankova, J. Sheppard, and J. S. Wark, Analysis of the X-Ray Diffraction Signal for the α − E Transition in Shock-Compressed Iron: Simulation and Experiment, Phys. Rev. B 74, 184107 (2006).

S. Zhao, T. C. Germann, and A. Strachan, Atomistic Simulations of Shock-Induced Alloying Reactions in Ni/Al Nanolaminates, J. Chem. Phys. 125, 164707 (2006).

T. C. Germann, K. Kadau, I. M. Longini, and C. A. Macken, Mitigation Strategies for Pandemic Influenza in the United States, Proc. Natl. Acad. Sci. USA 103, 5935–5940 (2006).

D.H. Kalantar, J.F. Belak, G.W. Collins, J.D. Colvin, H.M. Davies, J.H. Eggert, T.C. Germann, J. Hawreliak, B.L. Holian, K. Kadau, P.S. Lomdahl, H.E. Lorenzana, M.A. Meyers, K. Rosolankova, M.S. Schneider, J. Sheppard, J.S. St¨olken, and J.S. Wark, Direct observation of the α − E transition in shock-compressed iron via nanosecond x-ray diffraction, Phys. Rev. Lett. 95, 075502 (2005).

K. Kadau, T. C. Germann, P. S. Lomdahl, and B. L. Holian, Atomistic Simula­tions of Shock-Induced Phase Transformations and their Orientation Dependence in bcc Iron Single Crystals, Phys. Rev. B 72, 064120 (2005).

D. Tanguy, M. Mareschal, T.C. Germann, B.L. Holian, P.S. Lomdahl, and R. Ravelo, Plasticity induced by a shock wave: large scale molecular dynamics sim­ulations, Mater. Sci. and Eng. A 387-389, 262-265 (2004).

J. E. Hammerberg, B. L. Holian, T. C. Germann, and R. Ravelo, NEMD Simu­lations of Metallic Friction at Ta/Al and Cu/Ag Interfaces, Metal. and Mater. Trans. A 35, 2741-2745 (2004).

K. Kadau, T.C. Germann, P.S. Lomdahl, B.L. Holian, D. Kadau, P. Entel, M. Kreth, F. Westerhoff, and D.E. Wolf, Molecular-Dynamics Study of Mechanical Deformation in Nano-Crystalline Aluminum, Metal. and Mater. Trans. A 35, 2719-2723 (2004).

T. C. Germann, D. Tanguy, B. L. Holian, P. S. Lomdahl, M. Mareschal, and R. Ravelo, Dislocation Structure Behind a Shock Front in FCC Perfect Crystals: Atomistic Simulation Results, Metal. and Mater. Trans. A 35, 2609-2615 (2004).

K. Kadau, T. C. Germann, N. G. Hadjiconstantinou, P. S. Lomdahl, G. Dimonte, B. L. Holian, and B. J. Alder, Nanohydrodynamics simulations: An atomistic view of the Rayleigh-Taylor instability, Proc. Natl. Acad. Sci. USA 101, 5851­5855 (2004).

R. Ravelo, B. L. Holian, T. C. Germann, and P. S. Lomdahl, Constant-stress Hugoniostat method for following the dynamical evolution of shocked matter, Phys. Rev. B 70, 014103 (2004).

K. Kadau, T. C. Germann, and P. S. Lomdahl, Large-Scale Molecular-Dynamics Simulation of 19 Billion Particles, Int. J. Mod. Phys. C 15, 193-201 (2004).

D. Tanguy, M. Mareschal, P. S. Lomdahl, T. C. Germann, B. L. Holian, and R. Ravelo, Dislocation nucleation induced by a shock wave in a perfect crys­tal: Molecular Dynamics simulations and elastic calculations, Phys. Rev. B 68, 144111 (2003).

B. L. Holian, T. C. Germann, J.-B. Maillet, and C. T. White, Atomistic Mech­anism for Hot Spot Initiation, Phys. Rev. Lett. 89, 285501 (2002).

K. Kadau, T. C. Germann, P. S. Lomdahl, and B. L. Holian, Microscopic view of structural phase transitions due to shock waves, Science 296, 1681-1684 (2002).

A. F. Voter, F. Montalenti, and T. C. Germann, Extending the Time Scale in Atomistic Simulation of Materials, Annu. Rev. Mater. Res. 32, 321-346 (2002).

J.-B. Maillet, M. Mareschal, L. Soulard, R. Ravelo, P. S. Lomdahl, T. C. Ger­mann, and B. L. Holian, The Uniaxial Hugoniostat: A new method for atomistic simulations of shocked materials, Phys. Rev. E 63, 016121 (2001).

T. C. Germann, B. L. Holian, P. S. Lomdahl, and R. Ravelo, Orientation depen­dence in molecular dynamics simulations of shocked single crystals, Phys. Rev. Lett. 84, 5351-5354 (2000).

I. Daruka, A.-L. , S. J. Zhou, T. C. Germann, P. S. Lomdahl, and A. R. Bishop, Molecular-dynamics investigation of the surface stress distribution in a Ge/Si quantum dot superlattice, Phys. Rev. B 60, R2150-R2153 (1999).

J. P. Hirth, R. G. Hoagland, B. L. Holian, and T. C. Germann, Shock relaxation by a strain-induced martensitic phase transformation, Acta Materialia 47, 2409­2415 (1999).

M. Dunn, D. K. Watson, J. R. Walkup, and T. C. Germann, Avoided cross­ings of diamagnetic hydrogen as functions of magnetic field strength and angular momentum, Phys. Rev. A 58, 4668-4682 (1998).

T. C. Germann and W. H. Miller, Quantum mechanical calculation of resonance tunneling in acetylene isomerization via the vinylidene intermediate, J. Chem. Phys. 109, 94-101 (1998).

D. E. Skinner, T. C. Germann, and W. H. Miller, Quantum mechanical rate constants for O + OH ↔ H+O2 for total angular momentum J> 0, J. Phys. Chem. A 102, 3828-3834 (1998).

S.-W. Huang, D. Z. Goodson, M. L´opez-Cabrera, and T. C. Germann, Large-order dimensional perturbation theory for diatomic molecules within the Born-Oppenheimer approximation, Phys. Rev. A 58, 250-257 (1998).

T. C. Germann and W. H. Miller, Quantum mechanical pressure-dependent re­action and recombination rates for O + OH → H+O2, HO2, J. Phys. Chem. A 101, 6358-6367 (1997).

T. C. Germann and S. Kais, Dimensional perturbation theory for Regge poles, J. Chem. Phys. 106, 599-604 (1997).

M. Dunn, D. K. Watson, J. R. Walkup, and T. C. Germann, On the behavior of Pad´e approximants in the vicinity of avoided crossings, J. Chem. Phys. 104, 9870-9875 (1996).

T. C. Germann, Use of dimension-dependent potentials for quasibound states, J. Chem. Phys. 104, 5100-5108 (1996); (erratum) 105, 3340 (1996).

T. C. Germann, An accurate analytical wavefunction for circular Rydberg states of the H atom in a magnetic field, J. Phys. B 28, L531-L536 (1995).

T. C. Germann, D. R. Herschbach, M. Dunn, and D. K. Watson, Circular Rydberg states of the hydrogen atom in a magnetic field, Phys. Rev. Lett. 74, 658-661 (1995).

S. Kais, T. C. Germann, and D. R. Herschbach, Large-dimension limit yields generic reduced potential curves for H+ 2 , H2, HHe+, and He++ 2 , J. Phys. Chem. 98, 11015-11017 (1994).

T. C. Germann, D. R. Herschbach, and B. M. Boghosian, Dimensional perturba­tion theory on the Connection Machine, Computers in Physics 8, 712-721 (1994).

M. Dunn, T. C. Germann, D. Z. Goodson, C. A. Traynor, J. D. Morgan III, D. K. Watson, and D. R. Herschbach, A linear algebraic method for exact computation of the coefficients of the 1/D expansion of the Schr¨odinger equation, J. Chem. Phys. 101, 5987-6004 (1994).

T. C. Germann and S. Kais, Large order dimensional perturbation theory for complex energy eigenvalues, J. Chem. Phys. 99, 7739-7747 (1993).

H. S. Gutowsky, J. D. Keen, T. C. Germann, T. Emilsson, J. D. Augspurger, and C. E. Dykstra, Rotational spectrum and structure of the Ne–HCN dimer, J. Chem. Phys. 98, 6801-6809 (1993).

T. C. Germann and H. S. Gutowsky, Nuclear hyperfine interactions and dynamic state of H2O in Ar–H2O, J. Chem. Phys. 98, 5235-5238 (1993).

T. C. Germann, S. L. Tschopp, and H. S. Gutowsky, Microwave spectrum, dipole moment, and dynamic structure of the “linear” HCCH–CO dimer, J. Chem. Phys. 97, 1619-1623 (1992).

T. Emilsson, T. C. Germann, and H. S. Gutowsky, Kinetics of molecular as­sociation and relaxation in a pulsed supersonic expansion, J. Chem. Phys. 96, 8830-8839 (1992).

H. S. Gutowsky, T. C. Germann, J. D. Augspurger, and C. E. Dykstra, Structure and dynamics of the H2O–HCN dimer, J. Chem. Phys. 96, 5808-5816 (1992).

R. S. Ruoff, T. Emilsson, A. I. Jaman, T. C. Germann, and H. S. Gutowsky, Rotational spectra, dipole moment, and structure of the SiF4–NH3 dimer, J. Chem. Phys. 96, 3441-3446 (1992).

T. C. Germann, T. Emilsson, and H. S. Gutowsky, J dependence of χa(14N) and χa(83Kr) for the Kr–HCN dimer, J. Chem. Phys. 95, 6302-6308 (1991).

A. I. Jaman, T. C. Germann, H. S. Gutowsky, J. D. Augspurger, and C. E. Dykstra, Rotational spectrum and structure of the linear HCN–HCCH dimer, Chem. Phys. 154, 281-289 (1991).

H. S. Gutowsky and T. C. Germann, Internal rotation and structure of isobuty­lene, J. Mol. Spect. 147, 91-99 (1991).

A. G. Perez-Bergquist, J. P. Escobedo, C. P. Trujillo, E. K. Cerreta, G. T. Gray III, C. Brandl, and T. C. Germann, The role of the structure of grain boundary interfaces during shock loading, in Shock Compression of Condensed Matter – 2011, M. L. Elert, W. T. Buttler, J. P. Borg, J. L. Jordan, and T. J. Vogler, eds. (American Institute of Physics, 2011), pp. 1359–1362.

F. J. Cherne, G. Dimonte, and T. C. Germann, Richtmyer-Meshkov instability examined with large-scale molecular dynamics simulations, in Shock Compression of Condensed Matter – 2011, M. L. Elert, W. T. Buttler, J. P. Borg, J. L. Jordan, and T. J. Vogler, eds. (American Institute of Physics, 2011), pp. 1307–1310.

C. Brandl and T. C. Germann, Shock loading and release of a small angle tilt grain boundary in Cu, in Shock Compression of Condensed Matter – 2011, M. L. Elert, W. T. Buttler, J. P. Borg, J. L. Jordan, and T. J. Vogler, eds. (American Institute of Physics, 2011), pp. 1299–1302.

S. M. Mniszewski, M. J. Cawkwell, and T. C. Germann, Molecular dynamics sim­ulations of detonation on the Roadrunner supercomputer, in Shock Compression of Condensed Matter – 2011, M. L. Elert, W. T. Buttler, J. P. Borg, J. L. Jordan, and T. J. Vogler, eds. (American Institute of Physics, 2011), pp. 1283–1286.

R. Ravelo, Q. An, T. C. Germann, and B. L. Holian, Large-scale molecular dynamics simulations of shock induced plasticity in tantalum single crystals, in Shock Compression of Condensed Matter – 2011, M. L. Elert, W. T. Buttler, J. P. Borg, J. L. Jordan, and T. J. Vogler, eds. (American Institute of Physics, 2011), pp. 1263–1266.

R. F. Zhang, J. Wang, X. Y. Liu, I. J. Beyerlein, and T. C. Germann, Nonequilib­rium molecular dynamics simulations of shock wave propagation in nanolayered Cu/Nb nanocomposites, in Shock Compression of Condensed Matter – 2011, M. L. Elert, W. T. Buttler, J. P. Borg, J. L. Jordan, and T. J. Vogler, eds. (American Institute of Physics, 2011), pp. 1251–1254.

J. E. Hammerberg, R. Ravelo, T. C. Germann, and B. L. Holian, Finite size effects at high speed frictional interfaces, in Shock Compression of Condensed Matter – 2011, M. L. Elert, W. T. Buttler, J. P. Borg, J. L. Jordan, and T. J. Vogler, eds. (American Institute of Physics, 2011), pp. 1233–1236.

S. D. Herring, T.C. Germann, and N. Grønbech-Jensen, Sensitivity effects of void density and arrangement in a REBO high explosive, in New Models and Hydrocodes for Shock Wave Processes in Condensed Matter, L. Soulard, ed., EDP Web of Conferences 10, 00024 (2010).

V. Dupont, S.-P. Chen and T. C. Germann, Isomorphic phase transformation in shocked Cerium using molecular dynamics, in New Models and Hydrocodes for Shock Wave Processes in Condensed Matter, L. Soulard, ed., EDP Web of Conferences 10, 00009 (2010).

S. D. Herring, T.C. Germann, and N. Grønbech-Jensen, Critical velocities for deflagration and detonation triggered by voids in a REBO high explosive, in Proceedings of the 14th International Detonation Symposium (Office of Naval Research, Arlington, VA, 2010).

T. C. Germann, G. Dimonte, J. E. Hammerberg, K. Kadau, J. Quenneville, and M. B. Zellner, Large-scale molecular dynamics simulations of particulate ejection and Richtmyer-Meshkov instability development in shocked copper, in DYMAT 2009: 9th International Conference on the Mechanical and Physical Behaviour of Materials under Dynamic Loading, (EDP Sciences, 2009), pp. 1499–1505.

M. B. Zellner, M. Byers, G. Dimonte, J. E. Hammerberg, T. C. Germann, P. A. Rigg, and W. T. Buttler, Influence of shockwave profile on ejection of micron-scale material from shocked Sn surfaces: An experimental study, in DYMAT 2009: 9th International Conference on the Mechanical and Physical Behaviour of Materials under Dynamic Loading, (EDP Sciences, 2009), pp. 89–94.

T. C. Germann and K. Kadau, Large-scale molecular dynamics simulations of the FCC-FCC volume collapse transition in shocked cesium, in Shock Compression of Condensed Matter – 2009, M. L. Elert, W. T. Buttler, M. D. Furnish, W. W. Anderson, and W. G. Proud, eds. (American Institute of Physics, 2009), pp. 1209–1212.

L. B. Han, Q. An, S. N. Luo, and T. C. Germann, The effects of defects on melting of copper, in Shock Compression of Condensed Matter – 2009, M. L. Elert, W. T. Buttler, M. D. Furnish, W. W. Anderson, and W. G. Proud, eds. (American Institute of Physics, 2009), pp. 1187–1190.

M. B. Zellner, G. Dimonte, T. C. Germann, J. E. Hammerberg, P. A. Rigg, G. D. Stevens, W. D. Turley, and W. T. Buttler, Influence of shockwave profile on ejecta, in Shock Compression of Condensed Matter – 2009, M. L. Elert, W. T. Buttler, M. D. Furnish, W. W. Anderson, and W. G. Proud, eds. (American Institute of Physics, 2009), pp. 1047–1050.

S. N. Luo, T. C. Germann, Q. An, and L. B. Han, Shock-induced spall in copper: the effects of anisotropy, temperature, defects and loading pulse, in Shock Com­pression of Condensed Matter – 2009, M. L. Elert, W. T. Buttler, M. D. Furnish, W. W. Anderson, and W. G. Proud, eds. (American Institute of Physics, 2009), pp. 1015–1018.

R. Ravelo, B. L. Holian, and T. C. Germann, High strain rate effects in quasi­isentropic compression of solids, in Shock Compression of Condensed Matter – 2009, M. L. Elert, W. T. Buttler, M. D. Furnish, W. W. Anderson, and W. G. Proud, eds. (American Institute of Physics, 2009), pp. 825–828.

J. E. Hammerberg, B. L. Holian, T. C. Germann, and R. Ravelo, High velocity properties of the dynamic frictional force between ductile metals, in Shock Com­pression of Condensed Matter – 2009, M. L. Elert, W. T. Buttler, M. D. Furnish, W. W. Anderson, and W. G. Proud, eds. (American Institute of Physics, 2009), pp. 777–880.

C. Pozzi, T. C. Germann, and R. G. Hoagland, Molecular dynamics simulation of dislocation emission from shocked aluminum grain boundaries, in Shock Com­pression of Condensed Matter – 2009, M. L. Elert, W. T. Buttler, M. D. Furnish, W. W. Anderson, and W. G. Proud, eds. (American Institute of Physics, 2009), pp. 765–768.

T. C. Germann, Large-scale classical molecular dynamics simulations of shock-induced plasticity in BCC niobium, in Shock Compression of Condensed Matter– 2009, M. L. Elert, W. T. Buttler, M. D. Furnish, W. W. Anderson, and W. G. Proud, eds. (American Institute of Physics, 2009), pp. 761–764.

S. Swaminarayan, T. C. Germann, K. Kadau, and G. C. Fossum, 369 Tflop/s Molecular Dynamics Simulations on the Roadrunner General-Purpose Heteroge­neous Supercomputer, Proceedings of Supercomputing 2008 (Gordon Bell Prize Finalist).

A. Higginbotham, R. C. Albers, T. C. Germann, B. L. Holian, K. Kadau, W. J. Murphy, B. Nagler, and J. S. Wark, Simulating EXAFS Patterns of Shocked Crystals, in Shock Compression of Condensed Matter – 2007, M. L. Elert, M. D. Furnish, R. Chau, N. Holmes, and J. Nguyen, eds. (American Institute of Physics, 2007), pp. 1243–1246.

J. Quenneville, T. C. Germann, and E. M. Kober, Molecular Dynamics Study of Thermal Induced Chemistry in TATB, in Shock Compression of Condensed Matter – 2007, M. L. Elert, M. D. Furnish, R. Chau, N. Holmes, and J. Nguyen, eds. (American Institute of Physics, 2007), pp. 451–454.

K. Kadau, T. C. Germann, P. S. Lomdahl, R. C. Albers, J. S. Wark, A. Hig­ginbotham, and B. L. Holian, Atomistic Simulations of Shock-Induced Phase Transformations in Polycrystalline Iron, in Shock Compression of Condensed Matter – 2007, M. L. Elert, M. D. Furnish, R. Chau, N. Holmes, and J. Nguyen, eds. (American Institute of Physics, 2007), pp. 313–316.

J. E. Hammerberg, R. Ravelo, T. C. Germann, and B. L. Holian, Frictional Interactions at Compressed Al Interfaces, in Shock Compression of Condensed Matter – 2007, M. L. Elert, M. D. Furnish, R. Chau, N. Holmes, and J. Nguyen, eds. (American Institute of Physics, 2007), pp. 309–312.

J. L. Barber, K. Kadau, T. C. Germann, and B. J. Alder, Simulation of Fluid Instabilities Using Atomistic Methods, in Shock Compression of Condensed Mat­ter – 2007, M. L. Elert, M. D. Furnish, R. Chau, N. Holmes, and J. Nguyen, eds. (American Institute of Physics, 2007), pp. 301–304.

S. Zhao, T.C. Germann, and A. Strachan, Interplay of shock-induced melting and alloying in nanostructured multilayer films, in Multiscale Modeling of Materials, R. Devanathan, M.J. Caturla, A. Kubota, A. Chartier, and S. Philpot, etc. (Materials Research Society Symposium Proceedings Volume 978E, Warrendale, PA, 2007), pp. 279–284.

J. L. Barber, K. Kadau, T. C. Germann, P. S. Lomdahl, B. L. Holian, and B. J. Alder, Atomistic simulation of the Rayleigh-Taylor instability, J. Phys.:Conf. Ser. 46, 58–62 (2006).

J.S. Wark, J.K. Belak, G.W. Collins, J.D. Colvin, H.M. Davies, M. Duchaineau, J.H. Eggert, T.C. Germann, J. Hawreliak, A. Higginbotham, B.L. Holian, K. Kadau, D.H. Kalantar, P.S. Lomdahl, H.E. Lorenzana, M.A. Meyers, W. Mur­phy, N. Park, B.A. Remington, K. Rosolankova, R.E. Rudd, M.S. Schneider, J. Sheppard, and J.S. St¨olken, Picosecond X-ray Diffraction Studies of Shocked Sin­gle Crystals, in High-Power Laser Ablation VI, Proc. SPIE 6261, T2610 (2006).

J.S. Wark, J.F. Belak, G.W. Collins, J.D. Colvin, H.M. Davies, M. Duchaineau, Eggert, T.C. Germann, J. Hawreliak, A. Higginbotham, B.L. Holian, Kadau, D.H. Kalantar, P.S. Lomdahl, H.E. Lorenzana, M.A. Meyers, B.A. Remington, K. Rosolankova, R.E. Rudd, M.S. Schneider, J. Sheppard, and J.S. St¨olken, Picosecond X-ray Diffraction from Laser-Shocked Copper and Iron, in Shock Compression of Condensed Matter – 2005, M. D. Furnish, M. L. Elert, P. Russell, and C. T. White, eds. (American Institute of Physics, 2006), pp. 286–291.

J. Hawreliak, K. Rosolankova, J.F. Belak, G. Collins, J. Colvin, H.M. Davies, J.H. Eggert, T.C. Germann, B. Holian, D.H. Kalantar, K. Kadau, P. Lomdahl, H.E. Lorenzana, J. Sheppard, J.S. St¨olken, and J.S. Wark Shock Induced α − E Phase Change in Iron: Analysis of MD Simulations and Experiment, in Shock Compression of Condensed Matter – 2005, M. D. Furnish, M. L. Elert, T. P. Russell, and C. T. White, eds. (American Institute of Physics, 2006), pp. 220­ 223.

R. Ravelo, B.L. Holian, T. C. Germann, and P.S. Lomdahl, Directional depen­dence in shock-induced melting of FCC metals, in Shock Compression of Con­densed Matter – 2005, M. D. Furnish, M. L. Elert, T. P. Russell, and C. T. White, eds. (American Institute of Physics, 2006), pp. 270–273.

J.E. Hammerberg, R. Ravelo, and T.C. Germann, High Density Sliding at Ta/Al and Al/Al Interfaces, in Shock Compression of Condensed Matter – 2005, M. D. Furnish, M. L. Elert, T. P. Russell, and C. T. White, eds. (American Institute of Physics, 2006), pp. 391–394.

S. Zhao, T. C. Germann, and A. Strachan, Molecular Dynamics Simulations of Shock-Induced Chemical, Mechanical, and Thermal Processes in Ni/Al Nanolam­inates, in Shock Compression of Condensed Matter – 2005, M. D. Furnish, M. L. Elert, T. P. Russell, and C. T. White, eds. (American Institute of Physics, 2006), pp. 593–596.

F.J. Cherne, K. Kadau, and T.C. Germann, A Molecular Dynamics Study of Solid Gallium using a Modified Embedded Atom Model, in Shock Compression of Condensed Matter – 2005, M. D. Furnish, M. L. Elert, T. P. Russell, and C. T. White, eds. (American Institute of Physics, 2006), pp. 383–386.

K. Kadau, T.C. Germann, P.S. Lomdahl, and B.L. Holian, Atomistic Simulations of Shock-Induced Melting in Fe, in Shock Compression of Condensed Matter – 2005, M. D. Furnish, M. L. Elert, T. P. Russell, and C. T. White, eds. (American Institute of Physics, 2006), pp. 236–239.

T.C. Germann, K. Kadau, and P.S. Lomdahl, 25 Tflop/s Multibillion-Atom Molecular Dynamics Simulations and Analysis/Visualization on BlueGene/L, in Proceedings of Supercomputing 2005 (Gordon Bell Prize Finalist).

J.-B. Maillet, L. Soulard, T.C. Germann, A. Strachan, and A.C.T. van Duin, Reactive Classical Potentials Applied to Detonation Studies: Phenomenology and Predictivity, in Proceedings of the 3rd International Conference ”Computational Modeling and Simulation of Materials”, Part A (Techna Group SRL, Faenza, Italy, 2004), pp. 347-354.

J.E. Hammerberg, T.C. Germann, B.L. Holian, and R. Ravelo, Nanoscale Struc­ture and High Velocity Sliding at Cu/Ag Interfaces, in Nanoscale Materials and Modeling – Relations Among Processing, Microstructure, and Mechanical Prop­erties, P.M. Anderson, T. Foecke, A. Misra, and R.E. Rudd, eds. (Materials Research Society Symposium Proceedings Volume 821, Warrendale, PA, 2004), pp. 103–108.

K. Kadau, T. C. Germann, N. G. Hadjiconstantinou, G. Dimonte, P. S. Lomdahl, B. L. Holian, and B. J. Alder, Molecular Dynamics Compared to Hydrodynam­ics for Rayleigh-Taylor Instability, in Slow Dynamics in Complex Systems: 3rd International Symposium, M. Tokuyama and I. Oppenheim, eds. (American In­stitute of Physics, 2004), pp. 376-378.

K. Rosolankova, D.H. Kalantar, J.F. Belak, E.M. Bringa, M.J. Caturla, J. Hawre­liak, B.L. Holian, K. Kadau, P.S. Lomdahl, T.C. Germann, R. Ravelo, J. Shep­pard, and J.S. Wark, X-Ray Diffraction from Shocked Crystals: Experiments and Predictions of Molecular Dynamics Simulations, in Shock Compression of Con­densed Matter – 2003, M. D. Furnish, ed. (American Institute of Physics, 2004), pp. 1195-1198.

J.E. Hammerberg, R. Ravelo, T.C. Germann, J.D. Kress, and B.L. Holian, Sliding Friction at Compressed Ta/Al Interfaces, in Shock Compression of Condensed Matter – 2003, M. D. Furnish, ed. (American Institute of Physics, 2004), pp. 565-568.

F. Cherne, M.I. Baskes, T.C. Germann, R.J. Ravelo, and K. Kadau, Shock Hugo­niot and Melt Curve for a Modified Embedded Atom Method Model of Gallium, in Shock Compression of Condensed Matter – 2003, M. D. Furnish, ed. (American Institute of Physics, 2004), pp. 293-297.

T.C. Germann, J.E. Hammerberg, and B.L. Holian, Large-Scale Molecular Dy­namics Simulations of Ejecta Formation in Copper, in Shock Compression of Condensed Matter – 2003, M. D. Furnish, ed. (American Institute of Physics, 2004), pp. 285-288.

K. Kadau, T.C. Germann, P.S. Lomdahl, B.L. Holian, and F. Cherne, Atomistic Simulations of Shock-Induced Phase Transitions, in Shock Compression of Con­densed Matter – 2003, M. D. Furnish, ed. (American Institute of Physics, 2004), pp. 229-234.

J.E. Hammerberg, T.C. Germann, B.L. Holian, and R. Ravelo, Microstructural Development and High Speed Sliding in Metals, in Proceedings of the 10th Inter­national Symposium on Plasticity – Plasticity 2003.

T.C. Germann, B.L. Holian, P.S. Lomdahl, A.J. Heim, N. Grønbech-Jensen, and J.-B. Maillet, Molecular Dynamics Simulations of Detonation in Defective Explo­sive Crystals, in Proceedings of the Twelfth International Detonation Symposium (Office of Naval Research, Arlington, VA, 2002), pp. 711-717.

J.E. Hammerberg, T.C. Germann, and B.L. Holian, Modeling High Speed Fric­tion at Ductile Metal Interfaces, in New Models and Hydrocodes for Shock Wave Processes in Condensed Matter (2003).

T.C. Germann, B.L. Holian, K. Kadau, and P.S. Lomdahl, Atomistic Studies of Shock Processes, in New Models and Hydrocodes for Shock Wave Processes in Condensed Matter (2003).