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List of works by Dionisios G. Vlachos

A C1microkinetic model for methane conversion to syngas on Rh/Al2O3

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics ⬇️

scientific article published on 01 June 2011

A hybrid multiscale Monte Carlo algorithm (HyMSMC) to cope with disparity in time scales and species populations in intracellular networks

scientific article

Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling

scientific article published in October 2007

Acceleration and sensitivity analysis of lattice kinetic Monte Carlo simulations using parallel processing and rate constant rescaling

scientific article published in October 2017

Adaptive coarse-grained Monte Carlo simulation of reaction and diffusion dynamics in heterogeneous plasma membranes

scientific article

Adsorption of HMF from water/DMSO solutions onto hydrophobic zeolites: experiment and simulation.

scientific article published on 18 September 2013

Adsorption of the compounds encountered in monosaccharide dehydration in zeolite beta

scientific article

Binomial distribution based tau-leap accelerated stochastic simulation

scientific article

Branched Bio-Lubricant Base Oil Production through Aldol Condensation

scientific article published on 23 October 2019

Branched Bio-Lubricant Base Oil Production through Aldol Condensation

scientific article published on 30 September 2019

Catalytic Hydrotreatment of Humins to Bio-Oil in Methanol over Supported Metal Catalysts

scientific article published on 25 September 2018

Coarse-grained kinetic Monte Carlo models: Complex lattices, multicomponent systems, and homogenization at the stochastic level

scientific article published in November 2008

Comparison of homogeneous and heterogeneous catalysts for glucose-to-fructose isomerization in aqueous media

scientific article published on 17 September 2013

Computational modeling reveals molecular details of epidermal growth factor binding

scientific article

Continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or crystallographic planes

scientific article published in July 2007

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

scientific article published on 4 February 2011

Correlating particle size and shape of supported Ru/gamma-Al2O3 catalysts with NH3 decomposition activity.

scientific article published in September 2009

Coupled stochastic spatial and non-spatial simulations of ErbB1 signaling pathways demonstrate the importance of spatial organization in signal transduction

scientific article

Derivation and Validation of Mesoscopic Theories for Diffusion of Interacting Molecules

scientific article published in Physical Review Letters

Differentiation of O-H and C-H bond scission mechanisms of ethylene glycol on Pt and Ni/Pt using theory and isotopic labeling experiments

scientific article

Dominant Reaction Pathways in the Catalytic Partial Oxidation of CH4 on Rh

Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field

scientific article published in March 2006

Effect of local metal microstructure on adsorption on bimetallic surfaces: atomic nitrogen on Ni/Pt(111).

scientific article published in May 2013

Effect of oxide supports in stabilizing desirable Pt-Ni bimetallic structures for hydrogenation and reforming reactions

scientific article published on 21 May 2013

Equivalence of on-lattice stochastic chemical kinetics with the well-mixed chemical master equation in the limit of fast diffusion ⬇️

scientific article published on December 14, 2011

Evolution of self-assembled silica-tetrapropylammonium nanoparticles at elevated temperatures

scientific article published in July 2005

Experimental and theoretical studies of ammonia decomposition activity on Fe-Pt, Co-Pt, and Cu-Pt bimetallic surfaces

scientific article published on 01 May 2011

Explainable and trustworthy artificial intelligence for correctable modeling in chemical sciences

scientific article published on 14 October 2020

Exploring Structure-Sensitive Relations for Small Species Adsorption Using Machine Learning

scientific article published in 2022

Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization

scientific article published on 15 October 2020

Formation and structure of self-assembled silica nanoparticles in basic solutions of organic and inorganic cations

scientific article published in May 2005

From Tree to Tape: Direct Synthesis of Pressure Sensitive Adhesives from Depolymerized Raw Lignocellulosic Biomass.

scientific article

Fructose-water-dimethylsulfoxide interactions by vibrational spectroscopy and molecular dynamics simulations.

scientific article published on 31 August 2012

Growth mechanisms of metal nanoparticles via first principles

scientific article published on 16 April 2009

Guaiacol hydrodeoxygenation mechanism on Pt(111): insights from density functional theory and linear free energy relations.

scientific article

Hierarchical multiscale mechanism development for methane partial oxidation and reforming and for thermal decomposition of oxygenates on Rh.

scientific article published in September 2005

High-Temperature Pretreatment Effect on Co/SiO<sub>2</sub> Active Sites and Ethane Dehydrogenation

scientific article published in 2022

Hybrid quantum mechanics/molecular mechanics-based molecular dynamics simulation of acid-catalyzed dehydration of polyols in liquid water

scientific article

Identification of descriptors for the CO interaction with metal nanoparticles.

scientific article published in March 2010

Infrared spectroscopy data- and physics-driven machine learning for characterizing surface microstructure of complex materials

scientific article published on 23 March 2020

Initial stages of self-organization of silica-alumina gels in zeolite synthesis

scientific article published on 7 March 2007

Insights into the Cr(III) catalyzed isomerization mechanism of glucose to fructose in the presence of water using ab initio molecular dynamics

scientific article published in September 2014

Insights into the early stages of metal nanoparticle formation via first-principle calculations: the roles of citrate and water

scientific article published on 13 June 2008

Insights into the interplay of Lewis and Brønsted acid catalysts in glucose and fructose conversion to 5-(hydroxymethyl)furfural and levulinic acid in aqueous media.

scientific article published in March 2013

Insights into the isomerization of xylose to xylulose and lyxose by a Lewis acid catalyst

scientific article published on 28 December 2012

Kinetic Modeling of Pt-Catalyzed Glycolaldehyde Decomposition to Syngas ⬇️

scientific article published on April 26, 2012

Kinetics of faceting of crystals in growth, etching, and equilibrium

scientific article published on 01 March 1993

Learning Chemistry of Complex Reaction Systems via a Python First-Principles Reaction Rule Stencil (pReSt) Generator

scientific article published on 15 July 2021

Liquid-Phase Catalytic Transfer Hydrogenation of Furfural over Homogeneous Lewis Acid-Ru/C Catalysts.

scientific article published on 26 May 2015

Mechanism of Brønsted acid-catalyzed glucose dehydration.

scientific article

Microscopic simulation of membrane molecule diffusion on corralled membrane surfaces.

scientific article

Microstructural optimization of a zeolite membrane for organic vapor separation.

scientific article published on 6 March 2003

Molecular dynamics of hydrogen dissociation on an oxygen covered Pt(111) surface

scientific article

Molecular dynamics studies on the role of tetramethylammonium cations in the stability of the silica octamers Si8O20(8-) in solution

scientific article published in May 2005

Molecular dynamics study of the stabilization of the silica hexamer Si6O15(6-) in aqueous and methanolic solutions

scientific article published on 12 December 2007

Molecular screening of alcohol and polyol adsorption onto MFI-type zeolites.

scientific article published on 22 February 2012

Molecular sieve valves driven by adsorbate-adsorbate interactions: hysteresis in permeation of microporous membranes

scientific article published in May 2005

Molecular valves actuated by intermolecular forces

scientific article published on 22 June 2005

Multiscale modeling reveals poisoning mechanisms of MgO-supported Au clusters in CO oxidation

scientific article published on 08 June 2012

Multiscale spatial Monte Carlo simulations: multigriding, computational singular perturbation, and hierarchical stochastic closures

scientific article published in February 2006

Nanoscale surface pattern evolution in heteroepitaxial bimetallic films

scientific article published on 05 August 2011

Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte.

scientific article published on 14 January 2016

On factors controlling activity of submonolayer bimetallic catalysts: nitrogen desorption

scientific article published in January 2014

On the Brønsted acid-catalyzed homogeneous hydrolysis of furans

scientific article published on 04 September 2013

On the role of tetramethylammonium cation and effects of solvent dynamics on the stability of the cage-like silicates Si6O156- and Si8O208- in aqueous solution. A molecular dynamics study

scientific article published in January 2006

Overcoming stiffness in stochastic simulation stemming from partial equilibrium: a multiscale Monte Carlo algorithm

scientific article published in October 2005

Parametric sensitivity analysis for biochemical reaction networks based on pathwise information theory

scientific article

Patched bimetallic surfaces are active catalysts for ammonia decomposition

scientific article

Physical basis for the formation and stability of silica nanoparticles in basic solutions of monovalent cations

scientific article

Potential of mean force for tetramethylammonium binding to cagelike oligosilicates in aqueous solution

scientific article published in December 2006

Production of dimethylfuran from hydroxymethylfurfural through catalytic transfer hydrogenation with ruthenium supported on carbon

scientific article published on 10 June 2013

Python Group Additivity (pGrAdd) software for estimating species thermochemical properties

scientific article published in 2022

Quantitative understanding of cell signaling: the importance of membrane organization.

scientific article

Selective hydrodeoxygenation of biomass-derived oxygenates to unsaturated hydrocarbons using molybdenum carbide catalysts

scientific article published on 4 April 2013

Self-assembly and phase behavior of germanium oxide nanoparticles in basic aqueous solutions

scientific article published on 23 January 2007

Silica nanoparticle formation in the TPAOH-TEOS-H2O system: a population balance model

scientific article published in February 2006

Silica self-assembly and synthesis of microporous and mesoporous silicates

scientific article published in April 2006

Solvent-induced frequency shifts of 5-hydroxymethylfurfural deduced via infrared spectroscopy and ab initio calculations.

scientific article

Spatial modeling of dimerization reaction dynamics in the plasma membrane: Monte Carlo vs. continuum differential equations.

scientific article published on 28 February 2006

Spatially adaptive grand canonical ensemble Monte Carlo simulations.

scientific article published on 9 February 2005

Spatially adaptive lattice coarse-grained Monte Carlo simulations for diffusion of interacting molecules.

scientific article

Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning

scientific article published on 16 November 2020

Steady state likelihood ratio sensitivity analysis for stiff kinetic Monte Carlo simulations.

scientific article published in January 2015

Stochastic averaging and sensitivity analysis for two scale reaction networks ⬇️

scientific article published in February 2016

Stochastic simulations of ErbB homo and heterodimerisation: potential impacts of receptor conformational state and spatial segregation.

scientific article published on September 2008

Synthesis of mesoporous silica nanobamboo with highly dispersed tungsten carbide nanoparticles

scientific article published on 25 April 2012

Temporal coarse-graining of microscopic-lattice kinetic Monte Carlo simulations via tau leaping

scientific article published on 30 October 2008

The role of molecular interactions and interfaces in diffusion: permeation through single-crystal and polycrystalline microporous membranes

scientific article

The role of molecular interactions and interfaces in diffusion: transport diffusivity and evaluation of the Darken approximation

scientific article

Time accelerated Monte Carlo simulations of biological networks using the binomial tau-leap method

scientific article published on 4 February 2005

Two-dimensional detailed modeling of fuel-rich H 2 combustion over Rh / Al 2 O 3 catalyst

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

scientific article published in December 2010

Understanding solvent effects in the selective conversion of fructose to 5-hydroxymethyl-furfural: a molecular dynamics investigation

scientific article published on 25 January 2012

Understanding solvent effects on adsorption and protonation in porous catalysts

scientific article published on 26 February 2020

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

scientific article published on 25 April 2010

What controls au nanoparticle dispersity during growth?

scientific article published on September 2010

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