The role of dispersive forces determining the energetics of adsorption in Ti zeolites

Elucidating the fundamental forces in protein crystal formation: the case of crambin

(2016) Massimo Delle Piane et al.   Chemical Science

London Dispersion in Molecular Chemistry-Reconsidering Steric Effects

(2015) J. Philipp Wagner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The role of long-range van der Waals forces in the relative stability of SiO 2 -zeolites

(2015) Erick I. Román-Román et al.   CHEMICAL PHYSICS LETTERS

Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite

(2015) GiovanniMaria Piccini et al.   Journal of Physical Chemistry C

Dispersion effects inSiO2polymorphs: Anab initiostudy

(2015) Henri Hay et al.   PHYSICAL REVIEW B

Structure of aluminum, iron, and other heteroatoms in zeolites by X-ray absorption spectroscopy

(2014) Jeroen A. van Bokhoven et al.   COORDINATION CHEMISTRY REVIEWS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques

(2013) Silvia Bordiga et al.   CHEMICAL REVIEWS

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

(2013) Albert Rimola et al.   CHEMICAL REVIEWS

Modeling Water Adsorption on Rutile (110) Using van der Waals Density Functional and DFT+U Methods

(2013) Nitin Kumar et al.   Journal of Physical Chemistry C

Preference towards Five-Coordination in Ti Silicalite-1 upon Molecular Adsorption

(2012) Erik Gallo et al.   CHEMPHYSCHEM

A DFT-D study of structural and energetic properties of TiO2modifications

(2012) Jonas Moellmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Synthesis of Titanium Chabazite: A New Shape Selective Oxidation Catalyst with Small Pore Openings and Application in the Production of Methyl Formate from Methanol

(2011) Einar André Eilertsen et al.   ChemCatChem

Structures of the Ordered Water Monolayer on MgO(001)

(2011) Radosław Włodarczyk et al.   Journal of Physical Chemistry C

Investigation of the valence electronic states of Ti(iv) in Ti silicalite-1 coupling X-ray emission spectroscopy and density functional calculations

(2011) Erik Gallo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Advanced X-ray absorption and emission spectroscopy: in situ catalytic studies

(2010) Jagdeep Singh et al.   CHEMICAL SOCIETY REVIEWS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)

(2010) Sergio Tosoni et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bathochromic Effects in Electronic Excitation Spectra of Hydrated Ti Zeolites: A Theoretical Characterization

(2008) Ettore Fois et al.   CHEMPHYSCHEM

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY