The shape of water in zeolites and its impact on epoxidation catalysis

Understanding solvent effects on adsorption and protonation in porous catalysts

(2020) Nicholas S. Gould et al.   Nature Communications

Functional stability of water wire–carbonyl interactions in an ion channel

(2020) Joana Paulino et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Effects of Hydrofluoric Acid Concentration on the Density of Silanol Groups and Water Adsorption in Hydrothermally Synthesized Transition Metal Substituted Silicalite-1

(2020) Daniel T Bregante et al.   CHEMISTRY OF MATERIALS

Catalytic Consequences of Oxidant, Alkene, and Pore Structure on Alkene Epoxidations within Titanium Silicates

(2020) Daniel T Bregante et al.   ACS Catalysis

Opportunities in Catalysis over Metal-Zeotypes Enabled by Descriptions of Active Centers Beyond Their Binding Site

(2020) James W. Harris et al.   ACS Catalysis

Directing the rate‐enhancement for hydronium ion catalyzed dehydration via organization of alkanols in nanoscopic confinements

(2020) Manish Shetty et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantification of Intraporous Hydrophilic Binding Sites in Lewis Acid Zeolites and Consequences for Sugar Isomerization Catalysis

(2020) Juan Carlos Vega-Vila et al.   ACS Catalysis

Controlled Deposition of Silica on Titania-Silica to Alter the Active Site Surroundings on Epoxidation Catalysts

(2020) M. Alexander Ardagh et al.   ACS Catalysis

Influence of hydronium ions in zeolites on sorption

(2019) Sebastian Eckstein et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cooperative Effects between Hydrophilic Pores and Solvents: Catalytic Consequences of Hydrogen Bonding on Alkene Epoxidation in Zeolites

(2019) Daniel T. Bregante et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Genesis and Stability of Hydronium Ions in Zeolite Channels

(2019) Meng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamic Reorganization and Confinement of TiIV Active Sites Controls Olefin Epoxidation Catalysis on Two-Dimensional Zeotypes

(2019) Nicolás A. Grosso-Giordano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Small ZSM-5 crystals with low defect density as an effective catalyst for conversion of methanol to hydrocarbons

(2019) Mattias Grahn et al.   CATALYSIS TODAY

Defect-Mediated Ordering of Condensed Water Structures in Microporous Zeolites

(2019) Brandon C. Bukowski et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites

(2019) Adam J. Rieth et al.   Nature Communications

Impact of Specific Interactions Among Reactive Surface Intermediates and Confined Water on Epoxidation Catalysis and Adsorption in Lewis Acid Zeolites

(2019) Daniel T. Bregante et al.   ACS Catalysis

Water-Mediated Heterogeneously Catalyzed Reactions

(2019) Gengnan Li et al.   ACS Catalysis

Catalytic thiophene oxidation by groups 4 and 5 framework-substituted zeolites with hydrogen peroxide: Mechanistic and spectroscopic evidence for the effects of metal Lewis acidity and solvent Lewis basicity

(2018) Daniel T. Bregante et al.   JOURNAL OF CATALYSIS

Outer-Sphere Control of Catalysis on Surfaces: A Comparative Study of Ti(IV) Single-Sites Grafted on Amorphous versus Crystalline Silicates for Alkene Epoxidation

(2018) Nicolás A. Grosso-Giordano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water-mediated conformational preselection mechanism in substrate binding cooperativity to protein kinase A

(2018) Piotr Setny et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Consequences of Confinement for Alkene Epoxidation with Hydrogen Peroxide on Highly Dispersed Group 4 and 5 Metal Oxide Catalysts

(2018) Daniel T. Bregante et al.   ACS Catalysis

The Dominant Role of Entropy in Stabilizing Sugar Isomerization Transition States within Hydrophobic Zeolite Pores

(2018) Michael J. Cordon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites

(2017) Tiecheng Zhou et al.   Journal of Physical Chemistry C

Periodic Trends in Olefin Epoxidation over Group IV and V Framework-Substituted Zeolite Catalysts: A Kinetic and Spectroscopic Study

(2017) Daniel T. Bregante et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemistry in nanoconfined water

(2017) Daniel Muñoz-Santiburcio et al.   Chemical Science

Titration and quantification of open and closed Lewis acid sites in Sn-Beta zeolites that catalyze glucose isomerization

(2016) James W. Harris et al.   JOURNAL OF CATALYSIS

Vibrational sum frequency generation spectroscopy of the air/water interface

(2016) Q. Sun et al.   JOURNAL OF MOLECULAR LIQUIDS

Phenomena Affecting Catalytic Reactions at Solid–Liquid Interfaces

(2016) Carsten Sievers et al.   ACS Catalysis

Solvent effects in catalysis: rational improvements of catalysts via manipulation of solvent interactions

(2016) Paul J. Dyson et al.   Catalysis Science & Technology

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

(2015) Robert T. McGibbon et al.   BIOPHYSICAL JOURNAL

Accurate determination of complex χ(2) spectrum of the air/water interface

(2015) Aniruddha Adhikari   JOURNAL OF CHEMICAL PHYSICS

Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution

(2014) Fateme S. Emami et al.   CHEMISTRY OF MATERIALS

Topotactic condensation of layer silicates with ferrierite-type layers forming porous tectosilicates

(2014) B. Marler et al.   DALTON TRANSACTIONS

Deconstructing Hydrogen-Bond Networks in Confined Nanoporous Materials: Implications for Alcohol–Water Separation

(2014) Chun-Hung Wang et al.   Journal of Physical Chemistry C

Water Dynamics in Metal–Organic Frameworks: Effects of Heterogeneous Confinement Predicted by Computational Spectroscopy

(2014) Gregory R. Medders et al.   Journal of Physical Chemistry Letters

A comparative study of the adsorption of water and methanol in zeolite BEA: a molecular simulation study

(2014) Van T. Nguyen et al.   MOLECULAR SIMULATION

Comparative Study of Nano-ZSM-5 Catalysts Synthesized in OH−and F−Media

(2013) Zhengxing Qin et al.   ADVANCED FUNCTIONAL MATERIALS

Alcohol and water adsorption in zeolitic imidazolate frameworks

(2013) Ke Zhang et al.   CHEMICAL COMMUNICATIONS

The catalytic diversity of zeolites: confinement and solvation effects within voids of molecular dimensions

(2013) Rajamani Gounder et al.   CHEMICAL COMMUNICATIONS

A significant enhancement of catalytic activities in oxidation with H2O2 over the TS-1 zeolite by adjusting the catalyst wettability

(2013) Liang Wang et al.   CHEMICAL COMMUNICATIONS

Monosaccharide and disaccharide isomerization over Lewis acid sites in hydrophobic and hydrophilic molecular sieves

(2013) Rajamani Gounder et al.   JOURNAL OF CATALYSIS

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Transition-State Enthalpy and Entropy Effects on Reactivity and Selectivity in Hydrogenolysis of n-Alkanes

(2013) David W. Flaherty et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the Relationship between Silicalite-1 Defects and Polyol Adsorption Properties

(2013) Elizabeth E. Mallon et al.   LANGMUIR

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

(2012) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Adsorption of Water and Ethanol in MFI-Type Zeolites

(2012) Ke Zhang et al.   LANGMUIR

Multicomponent Adsorption of Alcohols onto Silicalite-1 from Aqueous Solution: Isotherms, Structural Analysis, and Assessment of Ideal Adsorbed Solution Theory

(2012) Peng Bai et al.   LANGMUIR

Ethanol and water adsorption in methanol-derived ZIF-71

(2011) Ryan P. Lively et al.   CHEMICAL COMMUNICATIONS

Molecular Insight into the Adsorption and Diffusion of Water in the Versatile Hydrophilic/Hydrophobic Flexible MIL-53(Cr) MOF

(2011) Fabrice Salles et al.   Journal of Physical Chemistry C

Correlated structural kinetics and retarded solvent dynamics at the metalloprotease active site

(2011) Moran Grossman et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase

(2011) P. W. Snyder et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular Origin of Fast Water Transport in Carbon Nanotube Membranes: Superlubricity versus Curvature Dependent Friction

(2010) Kerstin Falk et al.   NANO LETTERS

Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water

(2009) H. J. Bakker et al.   CHEMICAL REVIEWS

Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations

(2009) R. Godawat et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Raman OH stretching bands of liquid water

(2009) Qiang Sun   VIBRATIONAL SPECTROSCOPY

Reassessing Fast Water Transport Through Carbon Nanotubes

(2008) John A. Thomas et al.   NANO LETTERS

Enzymes Without Borders: Mobilizing Substrates, Delivering Products

(2008) F. Forneris et al.   SCIENCE

Water as an Active Constituent in Cell Biology

(2007) Philip Ball   CHEMICAL REVIEWS