Journal of Computer-Aided Materials Design

A Perspective on Multi-scale Simulation: Toward Understanding Water-silica
pp. 1-12(12)
Authors: Trickey, S.; Yip, S.; Cheng, Hai-ping; Runge, Keith; Deymier, P.

Introduction to Section I - Ingredient Methods and Their Interconnections
pp. 13-16(4)
Authors: Runge, K.; Trickey, S.

Selection of domains for coarse and fine levels of description in mixed-potential simulations
pp. 17-44(28)
Authors: Deymier, P.; Oh, Kidong; Muralidharan, Krishna; Frantzikonis, G.; Runge, K.

Procedure for building a consistent embedding at the QM-CM interface
pp. 45-60(16)
Authors: Mallik, Aditi; Taylor, Decarlos; Runge, Keith; Dufty, James; Cheng, H.

Implementation of consistent embedding for a larger system-Amorphous silica
pp. 61-73(13)
Authors: Muralidharan, Krishna; Mallik, Aditi; Runge, Keith; Deymier, P.

Potential parameterization from proxy systems
pp. 75-84(10)
Authors: Zhu, Wuming; Runge, Keith; Trickey, S.

Introduction to section II - Quantum Mechanics
pp. 85-87(3)
Author: Trickey, S.

Quantum mechanics at the core of multi-scale simulations
pp. 89-109(21)
Authors: Bartlett, Rodney; Mcclellan, Josh; Greer, J.; Monaghan, Scott

Born-Oppenheimer Interatomic Forces from Simple, Local Kinetic Energy Density Functionals
pp. 111-129(19)
Authors: Karasiev, V.; Trickey, S.; Harris, Frank

Introduction to section III - Physical systems and software for their treatment
pp. 131-133(3)
Author: Trickey, S.

Atomic Scale Chemo-mechanics of Silica: Nano-rod Deformation and Water Reaction
pp. 135-159(25)
Authors: Silva, E.; Li, J.; Liao, D.; Subramanian, S.; Zhu, T.; Yip, S.

Quantum, classical, and multi-scale simulation of silica-water interaction: molecules, clusters, and extended systems
pp. 161-183(23)
Authors: Cheng, Hai-Ping; Wang, Lin-Lin; Du, Mao-Hua; Cao, Chao; Wan, Ying-Xia; He, Yao; Muralidharan, Krishna; Greenlee, Grace; Kolchin, Andrew

Computational Design of Silicon Suboxides: Chemical and Mechanical Forces on the Atomic Scale
pp. 185-200(16)
Authors: Korkin, Anatoli; Bartlett, Rodney; Karasiev, V.; Greer, J.; Henderson, T.; Bersuker, Gennadi

Software Integration in Multi-scale Simulations: the PUPIL System
pp. 201-212(12)
Authors: Torras, J.; Deumens, E.; Trickey, S.

Atomic scale structure and dynamics characteristics simulation of amorphous SrTiO₃ by molecular dynamics
pp. 213-219(7)
Authors: Zhang, Q.; Jiang, S.; Li, Y.

Computer simulation of the effect of post annealing parameters on the microstructure inhomogeneity of the non-uniformly deformed copper
pp. 221-232(12)
Authors: Kazeminezhad, M.; Taheri, A.; Tieu, A.