Caltech Asci Technical Report 003 (2008)
Caltechasci The Quantum, Y. Kimura, Y. Qi, T. Cagin, W. Goddard Iii, Yoshitaka Kimura, ...
The simple Sutton-Chen [Philos. Mag. Lett.
Caltech Asci Technical Report 110 (2008)
J. Thornley, R. Muller, D. Mainz, T. Cagin, W. Goddard Iii, ...
The recent advent of inexpensive commodity multiprocessor computers with standardized operating system support for lightweight threads provides computational chemists and other scientists with an...
Caltech Asci Technical Report 108 (2008)
D. Chakraborty, R. Muller, S. Dasgupta, W. Goddard Iii, Debashis Chakraborty, ...
A unified decomposition scheme for two very important cyclic nitramines used as primary explosives - RDX and HMX - has been constructed using ab initio Density Functional Theory (DFT) calculations....
Molecular Dynamics Simulation on Plastic Deformation of Metallic Nanowires (2007)
H. Ikeda, Y. Qi, T. Cagin, K. Samwer, W. Johnson, W. Goddard Iii, ...
We have studied the initial stage of plastic deformation behavior of metallic nanowire of pure nickel, by using molecular dynamics methods. In these simulations, we applied uniform strain along...
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes (2005)
W. Goddard Iii, B. Merinov, A. Van Duin, T. Jacob, M. Blanco, V. Molinero, ...
Dramatically improving the performance of fuel cell systems with their complex heterogeneous structures involving electrocatalysts, proton conducting membrane, reactant, and interfaces between them...
Accurate calculations of the Peierls stress in small periodic cells (2001)
A. Strachan, W. Goddard Iii, D. E. Segall, D. E. Segall, T. A. Arias, T. A. Arias, ...
The Peierls stress for a [111]-screw dislocation in bcc Tantalum is calculated using an embedded atom potential. More importantly, a method is presented which allows accurate calculations of the...
Y. Qi, T. Cagin, Y. Kimura, W. Goddard Iii, Phys Rev E, Yue Qi, ...
We have developed a nonequilibrium molecular dynamics (NEMD) approach to predict viscosity by including external shear rates directly into the Hamiltonian equations of motion. Using the quantum...