Preface ........................................................ ix
Contributors ................................................. xiii
Chapter 1 Overcoming Large Time- and Length-Scale
Challenges in Molecular Modeling: A Review of
Atomistic to Mesoscale Coarse-Graining Methods ....... 1
Timothy Morrow
Chapter 2 Coarse-Graining Parameterization and Multiscale
Simulation of Hierarchical Systems. Part I: Theory
and Model Formulation ............................... 13
Steve Cranford and Markus J. Buehler
Chapter 3 Coarse-Graining Parameterization and Multiscale
Simulation of Hierarchical Systems. Part II: Case
Studies ............................................. 35
Steve Cranford and Markus J. Buehler
Chapter 4 Coarse Molecular-Dynamics Analysis of Structural
Transitions in Solid Materials ...................... 69
Dimitrios Maroudas, Miguel A. Amat, and Ioannis
G. Kevrekidis
Chapter 5 Multiscale Modeling Approach for Studying MDH-
Catalyzed Methanol Oxidation ........................ 91
Nirmal Kumar Reddy Dandala, A.P.J. Jansen, and
Daniela Silvia Mainardi
Chapter 6 First-Principles Alloy Thermodynamics .............. 113
Axel van de Walle
Chapter 7 Nonlinear Finite Element Model for the
Determination of Elastic and Thermal Properties
of Nanocomposites .................................. 135
Paul Elsbernd and Pol Spanos
Chapter 8 Ensemble Monte Carlo Device Modeling: High-Field
Transport in Nitrides .............................. 165
Cem Sevik
Chapter 9 Modeling Two-Dimensional Charge Devices ............ 193
Afif Siddiki
Index ......................................................... 261
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