Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesis

Modelling the assembly of nanoporous silica materials

(2014) Scott M. Auerbach et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Lattice Model for Silica Polymerization: Monte Carlo Simulations of the Transition between Gel and Nanoparticle Phases

(2014) Mohammad Navaid Khan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Green Routes for Synthesis of Zeolites

(2013) Xiangju Meng et al.   CHEMICAL REVIEWS

Hierarchical Zeolites by Desilication: Occurrence and Catalytic Impact of Recrystallization and Restructuring

(2013) Danny Verboekend et al.   CRYSTAL GROWTH & DESIGN

Transient Polymorphism in NaCl

(2013) Federico Giberti et al.   Journal of Chemical Theory and Computation

Modeling Self-Assembly of Silica/Surfactant Mesostructures in the Templated Synthesis of Nanoporous Solids

(2013) Germán Pérez-Sánchez et al.   LANGMUIR

Theoretical investigations into the nucleation of silica growth in basic solution part II – derivation and benchmarking of a first principles kinetic model of solution chemistry

(2013) Grant J. McIntosh   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical investigations into the nucleation of silica growth in basic solution part I – ab Initio studies of the formation of trimers and tetramers

(2013) Grant J. McIntosh   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nucleation from Solution

(2013) A. S. Myerson et al.   SCIENCE

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field

(2012) Chen Bai et al.   Journal of Physical Chemistry C

Emergence of Zeolite Analogs and other Microporous Crystals in an Atomic Lattice Model of Silica and Related Materials

(2012) Lin Jin et al.   Journal of Physical Chemistry Letters

Simulating the Formation of Surfactant-Templated Mesoporous Silica Materials: A Model with Both Surfactant Self-Assembly and Silica Polymerization

(2012) Lin Jin et al.   LANGMUIR

The formation of zeolites from solution – Analysis by mass spectrometry

(2012) Ivy H. Lim et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Kinetic Monte Carlo modeling of silicate oligomerization and early gelation†

(2012) Xue-Qing Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Clarifying the role of sodium in the silica oligomerization reaction

(2012) Anna Pavlova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling three-dimensional network formation with an atomic lattice model: Application to silicic acid polymerization

(2011) Lin Jin et al.   JOURNAL OF CHEMICAL PHYSICS

Optimal use of data in parallel tempering simulations for the construction of discrete-state Markov models of biomolecular dynamics

(2011) Jan-Hendrik Prinz et al.   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo Simulations of Silica Polymerization and Network Formation

(2011) Ateeque Malani et al.   Journal of Physical Chemistry C

29Si NMR and UV−Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol−Gel Chemistry

(2011) Anouschka Depla et al.   Journal of Physical Chemistry C

Mechanism of the Initial Stage of Silicate Oligomerization

(2011) Xue-Qing Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The relative stability of zeolite precursor tetraalkylammonium–silicate oligomer complexes

(2011) B.M. Szyja et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Nanoparticle Formation during Early Stages of Zeolite Growth: A Low-Coordination Lattice Model of Template Penetration

(2010) L. Jin et al.   Journal of Physical Chemistry C

Probing the Mechanism of Silica Polymerization at Ambient Temperatures using Monte Carlo Simulations

(2010) Ateeque Malani et al.   Journal of Physical Chemistry Letters

Nucleation of Crystals from Solution: Classical and Two-Step Models

(2009) Deniz Erdemir et al.   ACCOUNTS OF CHEMICAL RESEARCH

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica

(2009) Miguel Jorge et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Role of Water in Silica Oligomerization

(2009) Thuat T. Trinh et al.   Journal of Physical Chemistry C

Molecular dynamics study of the silica–water–SDA interactions

(2009) Bartłomiej Szyja et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ensuring Mixing Efficiency of Replica-Exchange Molecular Dynamics Simulations

(2008) Mark J. Abraham et al.   Journal of Chemical Theory and Computation

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Peptide folding kinetics from replica exchange molecular dynamics

(2008) Nicolae-Viorel Buchete et al.   PHYSICAL REVIEW E

Make Life Simple: Unleash the Full Power of the Parallel Tempering Algorithm

(2008) Elmar Bittner et al.   PHYSICAL REVIEW LETTERS