Multiscale modeling for emergent behavior, complexity, and combinatorial explosion

Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates via DFT-Based Group Additivity Methods

(2012) M. Salciccioli et al.   Journal of Physical Chemistry C

Nanoscale Surface Pattern Evolution in Heteroepitaxial Bimetallic Films

(2011) Nasser Mohieddin Abukhdeir et al.   ACS Nano

Converting fructose to 5-hydroxymethylfurfural: a quantum mechanics/molecular mechanics study of the mechanism and energetics

(2011) Stavros Caratzoulas et al.   CARBOHYDRATE RESEARCH

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior

(2011) M. Salciccioli et al.   CHEMICAL ENGINEERING SCIENCE

Effect of multiscale model uncertainty on identification of optimal catalyst properties

(2011) Z. Ulissi et al.   JOURNAL OF CATALYSIS

Long-time integration methods for mesoscopic models of pattern-forming systems

(2011) Nasser Mohieddin Abukhdeir et al.   JOURNAL OF COMPUTATIONAL PHYSICS

An Efficient Reaction Pathway Search Method Applied to the Decomposition of Glycerol on Platinum

(2011) Y. Chen et al.   Journal of Physical Chemistry C

Kinetic Modeling of Pt Catalyzed and Computation-Driven Catalyst Discovery for Ethylene Glycol Decomposition

(2011) M. Salciccioli et al.   ACS Catalysis

Understanding mixing of Ni and Pt in the Ni/Pt(111) bimetallic catalyst via molecular simulation and experiments

(2010) Hangyao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction

(2010) Danielle A. Hansgen et al.   Nature Chemistry

High throughput multiscale modeling for design of experiments, catalysts, and reactors: Application to hydrogen production from ammonia

(2009) V. Prasad et al.   CHEMICAL ENGINEERING SCIENCE

The roles of catalysis and reaction engineering in overcoming the energy and the environment crisis

(2009) D.G. Vlachos et al.   CHEMICAL ENGINEERING SCIENCE

Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis

(2009) Rutger A. van Santen et al.   CHEMICAL REVIEWS

Free Energies from Adaptive Reaction Coordinate Forces (FEARCF): an application to ring puckering

(2009) Christopher B. Barnett et al.   MOLECULAR PHYSICS

Adaptively biased molecular dynamics for free energy calculations

(2008) Volodymyr Babin et al.   JOURNAL OF CHEMICAL PHYSICS

Monolayer bimetallic surfaces: Experimental and theoretical studies of trends in electronic and chemical properties

(2008) Jingguang G. Chen et al.   SURFACE SCIENCE REPORTS

Low-order ODE approximations and receding horizon control of surface roughness during thin-film growth

(2007) Amit Varshney et al.   CHEMICAL ENGINEERING SCIENCE

Mathematical strategies in the coarse-graining of extensive systems: Error quantification and adaptivity

(2007) Markos A. Katsoulakis et al.   JOURNAL OF NON-NEWTONIAN FLUID MECHANICS