Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)

Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations

(2012) Ivana Matanović et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg

(2012) Kaido Sillar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodicab initiostudy

(2012) Denis Usvyat et al.   PHYSICAL REVIEW B

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

(2011) Stephan Ehrlich et al.   CHEMPHYSCHEM

Periodic quantum mechanical simulation of the He–MgO(100) interaction potential

(2011) R. Martinez-Casado et al.   JOURNAL OF CHEMICAL PHYSICS

Method of Local Increments for the Calculation of Adsorption Energies of Atoms and Small Molecules on Solid Surfaces. 2. CO/MgO(001)

(2011) Volker Staemmler   JOURNAL OF PHYSICAL CHEMISTRY A

Heats of Adsorption of CO and CO2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)

(2011) Loredana Valenzano et al.   Journal of Physical Chemistry C

First-principles approach to rotational-vibrational frequencies and infrared intensity forH2adsorbed in nanoporous materials

(2011) Lingzhu Kong et al.   PHYSICAL REVIEW B

The tert-Butyl Cation in H-Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides

(2010) Christian Tuma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study

(2010) Niels Hansen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

(2010) Bartolomeo Civalleri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core–valence basis sets for Li, Be, Na, and Mg

(2010) J. Grant Hill et al.   PHYSICAL CHEMISTRY 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

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

(2010) Denis Usvyat et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method

(2009) Asbjörn M. Burow et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of properties of crystalline lithium hydride using correlated wave function theory

(2009) S. J. Nolan et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

(2008) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers

(2008) Stian Svelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY