Optimal search methods for selecting distributed species in Gillespie-based kinetic Monte Carlo

Investigation into the mechanism and dynamics of DNA association and dissociation utilizing kinetic Monte Carlo simulations

(2021) Ryan J. Menssen et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Protein Aggregation Kinetics: The Method of Second Stochasticization

(2021) Jia-Liang Shen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Novel Kinetic Modeling Framework for the Polycondensation of Sugars Using Monte Carlo and the Method of Moments

(2021) Dimitrios Meimaroglou et al.   Processes

General Method for Speeding Up Kinetic Monte Carlo Simulations

(2020) Artur S. C. Rego et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Numerical Techniques for the Solution of the Molecular Weight Distribution in Polymerization Mechanisms, State of the Art

(2020) Enrique Saldívar‐Guerra   Macromolecular Reaction Engineering

Conformational Distributions near and on the Substrate during Surface-Initiated Living Polymerization: A Lattice-Based Kinetic Monte Carlo Approach

(2020) Francisco J. Arraez et al.   MACROMOLECULES

Gillespie-Driven kinetic Monte Carlo Algorithms to Model Events for Bulk or Solution (Bio)Chemical Systems Containing Elemental and Distributed Species

(2020) Alessandro D. Trigilio et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

An Experimental and Computational Approach on Controlled Radical Photopolymerization of Limonene

(2020) Ramon Victor de Castro Alvarelli da Silva et al.   MACROMOLECULAR CHEMISTRY AND PHYSICS

Influence of Regioregularity on the Optoelectronic Properties of Conjugated Diketopyrrolopyrrole Polymers Comprising Asymmetric Monomers

(2020) Pieter J. Leenaers et al.   MACROMOLECULES

Roadmap for Monomer Conversion and Chain Length-Dependent Termination Reactivity Algorithms in Kinetic Monte Carlo Modeling of Bulk Radical Polymerization

(2020) Kyann De Smit et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Enzyme-Induced Kinetic Control of Peptide–Polymer Micelle Morphology

(2019) Daniel B. Wright et al.   ACS Macro Letters

Modeling the Distribution of Functional Groups in Semibatch Radical Copolymerization: An Accelerated Stochastic Approach

(2018) Amin Nasresfahani et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The Matter Simulation (R)evolution

(2018) Alán Aspuru-Guzik et al.   ACS Central Science

Kinetic Monte Carlo Modeling Extracts Information on Chain Initiation and Termination from Complete PLP-SEC Traces

(2017) Yoshi W. Marien et al.   MACROMOLECULES

Fusing Light-Induced Step-Growth Processes with RAFT Chemistry for Segmented Copolymer Synthesis: A Synergetic Experimental and Kinetic Modeling Study

(2017) Thomas Gegenhuber et al.   MACROMOLECULES

Comprehensive Fischer–Tropsch reactor model with non-ideal plug flow and detailed reaction kinetics

(2016) Geert Haarlemmer et al.   COMPUTERS & CHEMICAL ENGINEERING

The strength of multi-scale modeling to unveil the complexity of radical polymerization

(2016) Dagmar R. D’hooge et al.   PROGRESS IN POLYMER SCIENCE

Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling

(2015) Hanyu Gao et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Model-based design of the polymer microstructure: bridging the gap between polymer chemistry and engineering

(2015) Dagmar R. D'hooge et al.   Polymer Chemistry

Modeling and theoretical development in controlled radical polymerization

(2015) Erlita Mastan et al.   PROGRESS IN POLYMER SCIENCE

Improved kinetic Monte Carlo simulation of chemical composition-chain length distributions in polymerization processes

(2014) P.H.M. Van Steenberge et al.   CHEMICAL ENGINEERING SCIENCE

Brownian aggregation rate of colloid particles with several active sites

(2014) Vyacheslav M. Nekrasov et al.   JOURNAL OF CHEMICAL PHYSICS

4-Dimensional Modeling Strategy for an Improved Understanding of Miniemulsion NMP of Acrylates Initiated by SG1-Macroinitiator

(2014) Paul H. M. Van Steenberge et al.   MACROMOLECULES

Assessment of end-group functionality in atom transfer radical polymerization of N-isopropylacrylamide

(2013) Dagmar R. D’hooge et al.   EUROPEAN POLYMER JOURNAL

Linear Gradient Quality of ATRP Copolymers

(2012) Paul H. M. Van Steenberge et al.   MACROMOLECULES

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

(2012) Michail Stamatakis et al.   ACS Catalysis

Simulating Controlled Radical Polymerizations with mcPolymer—A Monte Carlo Approach

(2012) Marco Drache et al.   Polymers

PhyloSim - Monte Carlo simulation of sequence evolution in the R statistical computing environment

(2011) Botond Sipos et al.   BMC BIOINFORMATICS

Stochastic theory of interfacial enzyme kinetics: A kinetic Monte Carlo study

(2011) Biswajit Das et al.   CHEMICAL PHYSICS

Kinetic Monte Carlo Modeling of the Sulfinyl Precursor Route for Poly(p-phenylene vinylene) Synthesis

(2011) Paul H. M. Van Steenberge et al.   MACROMOLECULES

Relative Codon Adaptation: A Generic Codon Bias Index for Prediction of Gene Expression

(2010) J. M. Fox et al.   DNA RESEARCH

Revisiting Chain Transfer to Polymer and Branching in Controlled Radical Polymerization of Butyl Acrylate

(2010) Yuri Reyes et al.   MACROMOLECULAR RAPID COMMUNICATIONS

A strategic model for epidemic control in aquaculture

(2010) Darren M. Green   PREVENTIVE VETERINARY MEDICINE

A constant-time kinetic Monte Carlo algorithm for simulation of large biochemical reaction networks

(2008) Alexander Slepoy et al.   JOURNAL OF CHEMICAL PHYSICS

Solving partial differential equations of gas–solid reactions by orthogonal collocation

(2007) A. Afshar Ebrahimi et al.   COMPUTERS & CHEMICAL ENGINEERING