Bartolomeo Civalleri, Elisa Albanese, Matteo Ferrabone, Loredana Valenzano On the role of open metal sites in metal-organic frameworks: an ab initio study
Aleksei S. Andreev, Thomas Bredow Effect of the carbon doping on the oxygen vacancies formation in TiO2 anatase
Zeinab Kaawar, Betate Paulus Theoretical investigations of the ZnF2 bulk and surface structure
S. Casassa, J. Baima, A. Mahmoud, B. Kirtman Ab initio investigation of electronic and vibrational contributions to nonlinear dielectric properties of Ice
L. Hammerschmidt, L. Maschio, C. Muller, B. Paulus Electron Correlation Effects in Metal Fluorides: From Bulk to Surfaces
Vanessa Werth, Thomas bredow, Jorg A. Becker Quantum chemical studies of alpha- and beta-quartz surfaces
Igor A. Baburin, Davide M. Proserpio, Valdimir A. Saleev, Alexandra V. Shilipova Complex computing study with Gavrog Systre, GULP, DFTB+, SIESTA and CRYSTAL/VASP packages: From zeolite nets to sp3 carbon allotropes
C. Stangarone, M. Prencipe, L. Mantovani, D. Bersani, M. Tribaudino, P.P. Lottici A comparison between ab initio calculated and experimental Raman spectra of Spodumene (LiAlSi2O6)
Günther Thiele, Stefan Dehnen Chalcogenidometalates
Daniel Vilela Oliveira, Michael F. Peintinger, Thomas Bredow Solid State Basis Sets
Sebastian Lilienthal, Jann Lippke, Gesa Wissmann, Thomas, Preusse, Adelheid Godt, Peter Behrens, Andreas M. Schneider A computational study of the adsorption in Zr-organic frameworks
Thomas S. Asche, Peter Behrens, Andreas M. Schneider Force Field Modeling of Inorganic-Organic Hybrid Polymers
Matthew R. Ryder, Baartolomeo Civalleri, Thomas D. Bennett, Sebastian Henke, Svemir Rudic, Gianfelice Cinque, Felix Fernandez-Alonso, Jin-Chong Tan Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Instability
J. A. Martinez-Gonzalez, A. Rimola Electronic Structure Characterization of Amorphous Forsterite
V.P Petrov, V.A. Chernyshev, A.E. Nikiforov, D.O. Zakiryanov Lattice dynamics of Cs2NaYbF6 and Cs2NaYF6 elpasolites: ab initio calculations
Sigismund Melissen, Frederic Labat, Ilaria Ciofini, Philippe Sautet, Tangui Le Bahers Toward the prediction of photovoltaic cell efficiency by DFT determination of electronic and vibrational properties: application to PbX3CH3NH3 perovskites
H. Hamdi, N. Meskini, Ph. Ghosez, E. Bousquet First principle calculations on WO3
J. Rothballer, W. Yan, A Furtner, S. Tragl, S. Rommel, R. Weihrich Electric Field Gradients in NiIn and In2Ni3S2
R. Weihrich, F. Bachhuber, W. Yan, A. Furtner, S. Tragl, F. Pielnhofer Is Tl2Ni3S2 a mixed valent compound?
R. Weihrich, F. Pielnohef, J. Rothballer, Ph. Peter, W. Yan, S. Tragl, S. Haumann Half Antiperovskites: Experiment and Modelling on Low Dimensional Half Metal Ferromagnets and Low Gap Semiconductors
A. Mahmoud, A. Erba Ab initio Simulations of Elastic Properties and Seismic Wave Velocities of Silicate Garnets under Geophysical Pressure