Boosting theoretical zeolitic framework generation for the determination of new materials structures using GPU programming

A Colorimetric Sensor Array for the Detection of the Date-Rape Drug γ-Hydroxybutyric Acid (GHB): A Supramolecular Approach

(2010) Laurent A. Baumes et al.   CHEMISTRY-A EUROPEAN JOURNAL

Design of a Full-Profile-Matching Solution for High-Throughput Analysis of Multiphase Samples Through Powder X-ray Diffraction

(2009) Laurent A. Baumes et al.   CHEMISTRY-A EUROPEAN JOURNAL

Active Sites for H2Adsorption and Activation in Au/TiO2and the Role of the Support†

(2009) Mercè Boronat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unravelling the Nature of Gold Surface Sites by Combining IR Spectroscopy and DFT Calculations. Implications in Catalysis

(2009) M. Boronat et al.   Journal of Physical Chemistry C

Reactivity in the confined spaces of zeolites: the interplay between spectroscopy and theory to develop structure–activity relationships for catalysis

(2009) Mercedes Boronat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First colorimetric sensor array for the identification of quaternary ammonium salts

(2009) Laurent A. Baumes et al.   TETRAHEDRON LETTERS

Dual-response colorimetric sensor array for the identification of amines in water based on supramolecular host–guest complexation

(2009) Pedro Montes-Navajas et al.   TETRAHEDRON LETTERS

Three-periodic nets and tilings: regular and related infinite polyhedra

(2008) Michael O'Keeffe   ACTA CRYSTALLOGRAPHICA SECTION A

A reliable methodology for high throughput identification of a mixture of crystallographic phases from powder X-ray diffraction data

(2008) Laurent Allan Baumes et al.   CRYSTENGCOMM

Combining high-throughput experimentation, advanced data modeling and fundamental knowledge to develop catalysts for the epoxidation of large olefins and fatty esters

(2008) P SERNA et al.   JOURNAL OF CATALYSIS

Accelerating Density Functional Calculations with Graphics Processing Unit

(2008) Koji Yasuda   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

(2008) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

General purpose molecular dynamics simulations fully implemented on graphics processing units

(2008) Joshua A. Anderson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units†

(2008) Leslie Vogt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enzyme-like Specificity in Zeolites: A Unique Site Position in Mordenite for Selective Carbonylation of Methanol and Dimethyl Ether with CO

(2008) Mercedes Boronat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS