"Untangling the factors that stabilize peptide secondary structure: Hydrogen bond cooperativity, van der Waals, and termination" Volker Blum

"Exploring the complex magnetic phase space at surfaces"
Stefan Heinze

"Evolutionary crystal structure prediction as a tool for materials design: new developments and results"
A. Lyakhov, A.R. Oganov

"Prediction of stable low-density polymorphs and nanostructures of oxides, chalcogenides and alkali halides based upon magic cluster assembly"
Stefan T. Bromley

"Time-dependent density-functional theory for
electronic excitations and transport in materials"
Ullrich Carsten

"Nanostructuration in undercooled liquids: a route to novel phases"
Alain Pasturel

"Transport in nanostructures"
Kalman Varga

"The application of ab initio electronic structure calculations
in multiscale modeling of materials"
Mojnir Sob

"All-Electron Full-Potential Calculations at O(ASA) Speed" Voker Eyert

"Magnetic couplings in diluted magnetic II-VI semiconductors"
Roland Hayn

" Magnetism without d and f electrons"
Peter Mohn

"spin-orbit coupling and phonons"
Matthieu Verstraete

"High-Throughput Measurements for Materials Informatics and Materials Design"
Ji-Chang Zhao

"Spin density wave in XCr_n(001), X = Sn, V, Mn and n = 36,37, multilayers"
Claude Demangeat

"Carbon nanotubes: the first compound of a new generation of carbon materials"
Baha Tangour

" Exchangeable Material Data Representation, Material Ontology to Share Material Information"
T. Ashino

"Van der Waals Interactions in DFT using Wannier Functions"
P.L Silvestrelli

"Inverse Materials Design Using Multi-objective Genetic Algorithms"
N. Chakraborti

"Stochastic TD-CDFT: a functional  theory of open quantum systems"
M. Diventra

"Structure and Compositions of complex Alloy Phases as Explained by a Cluster-plus-glue-atom Model"
C. Dong

"Getting the electrons out of the computer"
O.K. Andersen

"k.P Theory- based Computational Physics applied to Nano-Opto-Electronic Devices"
A. Kadri

"Electron-electron correlation effects in graphene and graphite"
C. Attaccalite, A. Rubio

"Introducing quantum nuclear effects in the calculation of structural properties of crystals"
J. Kohanoff

" Ab initio modelling of the temperature dependence of magnetic properties of crystals, films and nanocrystals"
J. Staunton

"Cohesive properties of grain boundaries in iron from first principles"
A. Kiejna

"Melting of Iron at earth's core conditions from quantum Monte Carlo free energy calculation"
D. Alfé

"Theoretical approaches towards the understanding of organic semiconductors: from electronic and optical properties towards film growth"
C.Ambrosch-Draxl

"Computer Simulations study of Amorphous Compounds"
G. Gutierrez

"Diluted Magnetic Semiconductirs; a first principles study"
O. Eriksson

"Orbital-free embedding in multi-level computer simulations of condensed phase"
T. A. Wesolowski

"Electronic Correlations Decimate the Ferroelectric Polarization of Multiferroic HoMn2O5"
J. Van den Brink

"Calculating Hubbard-U for strongly correlated organic crystals"
E. Koch

"Orbital fluctuations in the different phases of Mott insulators LaVO3 and YVO3"
E. Pavarini

"Industrial Catalsyis Discovery from First Principles Calculations"
G. Jones

"Recent Developments in Genetic Algorithms for Crystal Structure Prediction"
Matt Probert

"Organic Inclusion Compounds and Supramolecular Chemistry (Design, Synthesis and Applications"
Solh Alshahateet

"Interplay between Magnetism and Crystal Structure"
B. Harmon

"Molecular Biomimetics: Joining Materials and Biology via Informatics "
M. Sarikaya