Use our Publications Search:
C. Draxl and M. Scheffler,
NOMAD: The FAIR Concept for Big-Data-Driven Materials Science. Invited Review for MRS Bulletin 43, 676-682 (2018); https://doi.org/10.1557/mrs.2018.208
B.R. Goldsmith, J. Esterhuizen, and J.-X. Liu, C.J. Bartel, and C. Sutton,
Machine Learning for Heterogeneous Catalyst Design and Discovery. AIChE-Journal 64, 7 (2018); https:/doi.org/10.1002/aic.16198
Z.-K. Han, Y.-Z. Yang, B. Zhu, M.V. Ganduglia-Pirovano, and Y. Gao,
Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface. Phys. Rev. Mat. 2, 035802 (2018); https://doi.org/10.1103/PhysRevMaterials.2.035802
A. Kleshchonok and A. Tkatchenko,
Tailoring van der Waals dispersion interactions with external electric charges. Nat. Commun. 9 , 3017 (2018); https://doi.org/10.1038/s41467-018-05407-x
S. Kokott, S.V. Levchenko, P. Rinke, and M. Scheffler,
First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New J. Phys. 20, 033023 (2018); https://doi.org/10.1088/1367-2630/aaaf44
T. Kumagai, J.N. Ladenthin, Y. Litman, M. Rossi, L. Grill, S. Gawinkowski, J. Waluk, and M. Persson,
Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. J. Chem. Phys. 148, 102330 (2018); https://doi.org/10.1063/1.5004602
Y. Litman, D. Donadio, M. Ceriotti, and M. Rossi,
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. J. Chem. Phys. 148, 102320 (2018); https://doi.org/10.1063/1.5002537
Paul Manuel Müller,
Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. TU Berlin, 2018.
Reprint download: pdf
C. Oses, E. Gossett, D. Hicks, F. Rose, M.J. Mehl, E. Perim, I. Takeuchi, S. Sanvito, M. Scheffler, Y. Lederer, O. Levy, C. Toher, and S. Curtarolo,
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. J. Chem. Inf. Model 58, 2477-2490 (2018); https://doi.org/10.1021/acs.jcim.8b00393
K. Rasim, R. Ramlau, A. Leithe-Jasper, T. Mori, U. Burkhardt, H. Borrmann, W. Schnelle, C. Carbogno, M. Scheffler, and Y. Grin,
Local Atomic Arrangements and Band Structure of Boron Carbide. Angew. Chem. 57, 6130 –6135 (2018); https://doi.org/10.1002/anie.201800804
M. Rossi, V. Kapil, and M. Ceriotti,
Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. J. Chem. Phys. 148, 102301 (2018); https:/doi.org/10.1063/1.4990536
M. Rupp, O.A. von Lilienfeld, and K.Burke,
Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry. J. Chem. Phys. 148, 241401 (2018); https://doi.org/10.1063/1.5043213
P. Sarker, T. Harrington, C. Toher, C. Oses, M. Samiee, J.-P. Maria, D.W. Brenner, K.S. Vecchio, and S. Curtarolo,
High-entropy high-hardness metal carbides discovered by entropy descriptors. Nat. Commun. 9, 4980 (2018); https://doi.org/10.1038/s41467-018-07160-7
H. Shang, N. Raimbault, P. Rinke, M. Scheffler, M. Rossi, and C. Carbogno,
All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT. New J. Phys. 20, 073040 (2018); https://doi.org/10.1088/1367-2630/aace6d
G.-X. Zhang, A. Reilly, A. Tkatchenko, and M. Scheffler,
Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New J. Phys. 20, 063020 (2018); https://doi.org/10.1088/1367-2630/aac7f0
A. Ziletti, D. Kumar, M. Scheffler, and L.M. Ghiringhelli,
Insightful classification of crystal structures using deep learning. Nat. Commun. 9 , 2775 (2018); https:/doi.org/10.1038/s41467-018-05169-6
Paul Manuel Müller,
Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. TU Berlin, 2018.
Reprint download: pdf