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

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

Silicon-29 NMR Spectroscopy Study of the Effect of Tetraphenylammonium (TPA) as a Template on Distribution of Silicate Species on Alkaline Aqueous and Alcoholic Silicate Solutions

(2012) Nasser Goudarzi   APPLIED MAGNETIC RESONANCE

Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

(2011) Serena Donnini et al.   Journal of Chemical Theory and Computation

Mechanism of the Initial Stage of Silicate Oligomerization

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

A theoretical kinetic model of the temperature and pH dependent dimerization of orthosilicic acid in aqueous solution

(2011) Grant J. McIntosh   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Initial Steps of the Sol−Gel Process: Modeling Silicate Condensation in Basic Medium

(2010) Henning Henschel et al.   CHEMISTRY OF MATERIALS

Influence of Explicit Hydration Waters in Calculating the Hydrolysis Constants for Geochemically Relevant Metals

(2010) Matthew C. F. Wander et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanism of Acid-Catalyzed Hydrolysis of Formamide from Cluster-Continuum Model Calculations: Concerted versus Stepwise Pathway

(2010) Binju Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of Counter Ions on the Silica Oligomerization Reaction

(2009) Thuat T. Trinh et al.   CHEMPHYSCHEM

Acid dissociation mechanisms of Si(OH)4 and Al(H2O)63+ in aqueous solution

(2009) Xiandong Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

The Effect of the Primary Solvate Shell on the Mechanism of the Stöber Silica Synthesis. A Density Functional Investigation

(2009) Péter Terleczky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

The role of water in silicate oligomerization reaction

(2009) Thuat T. Trinh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gas-phase molecular structure and energetics of anionic silicates

(2008) José R.B. Gomes et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Density Functional Theory Investigation into Structure and Reactivity of Prenucleation Silica Species

(2008) Charles L. Schaffer et al.   Journal of Physical Chemistry C