S
Struan H. Robertson
Researcher at Dassault Systèmes
Publications - 61
Citations - 3245
Struan H. Robertson is an academic researcher from Dassault Systèmes. The author has contributed to research in topics: Master equation & Dissociation (chemistry). The author has an hindex of 27, co-authored 57 publications receiving 2608 citations. Previous affiliations of Struan H. Robertson include University of Manchester & University of Leeds.
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COMPASS II: extended coverage for polymer and drug-like molecule databases.
Huai Sun,Zhao Jin,Chunwei Yang,Reinier L. C. Akkermans,Struan H. Robertson,N. A. Spenley,Simon Miller,Stephen M. Todd +7 more
TL;DR: Validation against molecular properties, liquid and crystal densities, and enthalpies, demonstrates that the quality of COMPASS is preserved and the same quality of prediction is achieved for the additional coverage.
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MESMER: an open-source master equation solver for multi-energy well reactions.
TL;DR: A Master Equation Solver for Multi-Energy Well Reactions (MESMER), a user-friendly, object-oriented, open-source code designed to facilitate kinetic simulations over multi-well molecular energy topologies where energy transfer with an external bath impacts phenomenological kinetics.
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Monte Carlo methods in Materials Studio
TL;DR: In this article, the use of the Monte Carlo method within the Materials Studio application is surveyed, which integrates a large number of modules for molecular simulation. Several of these modules work by generating...
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Master equation models for chemical reactions of importance in combustion
TL;DR: The master equation provides a quantitative description of the interaction between collisional energy transfer and chemical reaction for dissociation, isomerization, and association processes that involve several linked potential wells and that are used in combustion models.
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Temperature and Pressure Dependence of the Multichannel Rate Coefficients for the CH3 + OH System
TL;DR: In this paper, laser flash photolysis measurements on the kinetics of the title system in a He bath gas are reported for the temperatures 290, 473, and 700 K and a pressure range of 7.6−678 Torr.