Items where Division is "05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)"

2017

Eivari, Hossein Asnaashari and Ghasemi, S. Alireza and Tahmasbi, Hossein and Rostami, Samare and Faraji, Somayeh and Rasoulkhani, Robabe and Goedecker, Stefan and Amsler, Maximilian. (2017) Two-Dimensional Hexagonal Sheet of TiO2. Chemistry of Materials, 29 (20). pp. 8594-8603.

Fisicaro, Giuseppe and Genovese, Luigi and Andreussi, Oliviero and Mandal, Sagarmoy and Nair, Nisanth N. and Marzari, Nicola and Goedecker, Stefan. (2017) Soft-Sphere Continuum Solvation in Electronic-Structure Calculations. Journal of Chemical Theory and Computation, 13 (8). pp. 3829-3845.

Fisicaro, Giuseppe and Sicher, Michael and Amsler, Maximilian and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2017) Surface reconstruction of fluorites in vacuum and aqueous environment. Physical Review Materials, 1 (3). 033609.

Flores-Livas, Jose A. and Sanna, Antonio and Drozdov, Alexander P. and Boeri, Lilia and Profeta, Gianni and Eremets, Mikhail and Goedecker, Stefan. (2017) Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure. Physical Review Materials, 1 (2). 024802.

Flores-Livas, Jose A. and Sanna, Antonio and Grauzinyte, Migle and Davydov, Arkadiy and Goedecker, Stefan and Marques, Miguel A. L.. (2017) Emergence of superconductivity in doped H2O ice at high pressure. Scientific Reports, 7. p. 6825.

Grauzinyte, Migle and Goedecker, Stefan and Flores-Livas, Jose A.. (2017) Computational Screening of Useful Hole Electron Dopants in SnO2. Chemistry of Materials, 29 (23). pp. 10095-10103.

Jensen, Stig Rune and Saha, Santanu and Flores-Livas, Jose A. and Huhn, William and Blum, Volker and Goedecker, Stefan and Frediani, Luca. (2017) The Elephant in the Room of Density Functional Theory Calculations. Journal of Physical Chemistry Letters, 8 (7). pp. 1449-1457.

Piquero-Zulaica, Ignacio and Lobo-Checa, Jorge and Sadeghi, Ali and Abd El-Fattah, Zakaria M. and Mitsui, Chikahiko and Okamoto, Toshihiro and Pawlak, Remy and Meier, Tobias and Arnau, Andres and Ortega, J. Enrique and Takeya, Jun and Goedecker, Stefan and Meyer, Ernst and Kawai, Shigeki. (2017) Precise engineering of quantum dot array coupling through their barrier widths. Nature Communications, 8. p. 787.

Saha, Santanu. Soft and accurate norm conserving pseudopotentials and their application for structure prediction. 2017, Doctoral Thesis, University of Basel, Faculty of Science.

Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2017) Metastable exohedrally decorated Borospherene B-40. Scientific Reports, 7. p. 7618.

2016

Amsler, Maximilian and Goedecker, Stefan and Zeier, Wolfgang G. and Snyder, G. Jeffrey and Wolverton, Chris and Chaput, Laurent. (2016) ZnSb Polymorphs with Improved Thermoelectric Properties. Chemistry of Materials, 28 (9). pp. 2912-2920.

Clarke, Samantha M. and Walsh, James P. S. and Amsler, Maximilian and Malliakas, Christos D. and Yu, Tony and Goedecker, Stefan and Wang, Yanbin and Wolverton, Chris and Freedman, Danna E.. (2016) Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis. Angewandte Chemie International Edition, 55 (43). pp. 13446-13449.

Fisicaro, G. and Genovese, L. and Andreussi, O. and Marzari, N. and Goedecker, S.. (2016) A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments. Journal of Chemical Physics, 144 (1). 014103.

Flores-Livas, Jose A. and Amsler, Maximilian and Heil, Christoph and Sanna, Antonio and Boeri, Lilia and Profeta, Gianni and Wolverton, Chris and Goedecker, Stefan and Gross, E. K. U.. (2016) Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure. Physical Review B, 93 (2). 020508.

He, Jiangang and Amsler, Maximilian and Xia, Yi and Naghavi, S. Shahab and Hegde, Vinay I. and Hao, Shiqiang and Goedecker, Stefan and Ozolins, Vidvuds and Wolverton, Chris. (2016) Ultralow Thermal Conductivity in Full Heusler Semiconductors. Physical Review Letters, 117 (4). 046602.

Lejaeghere, Kurt and Bihlmayer, Gustav and Bjoerkman, Torbjoern and Blaha, Peter and Bluegel, Stefan and Blum, Volker and Caliste, Damien and Castelli, Ivano E. and Clark, Stewart J. and Dal Corso, Andrea and de Gironcoli, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and Dulak, Marcin and Eriksson, Olle and Flores-Livas, Jose A. and Garrity, Kevin F. and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Granaes, Oscar and Gross, E. K. U. and Gulans, Andris and Gygi, Francois and Hamann, D. R. and Hasnip, Phil J. and Holzwarth, N. A. W. and Iusan, Diana and Jochym, Dominik B. and Jollet, Francois and Jones, Daniel and Kresse, Georg and Koepernik, Klaus and Kuecuekbenli, Emine and Kvashnin, Yaroslav O. and Locht, Inka L. M. and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike and Nordstrom, Lars and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J. and Poelmans, Ward and Probert, Matt I. J. and Refson, Keith and Richter, Manuel and Rignanese, Gian-Marco and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstroem, Patrik and Tkatchenko, Alexandre and Torrent, Marc and Vanderbilt, David and van Setten, Michiel J. and Van Speybroeck, Veronique and Wills, John M. and Yates, Jonathan R. and Zhang, Guo-Xu and Cottenier, Stefaan. (2016) Reproducibility in density functional theory calculations of solids. Science, 351 (6280). pp. 1415-U81.

Schaefer, Bastian and Goedecker, Stefan. (2016) Computationally efficient characterization of potential energy surfaces based on fingerprint distances. Journal of Chemical Physics, 145 (3). 034101.

Valencia-Jaime, Irais and Sarmiento-Perez, Rafael and Botti, Silvana and Marques, Miguel A. L. and Amsler, M. and Goedecker, S. and Romero, Aldo H.. (2016) Novel crystal structures for lithium-silicon alloy predicted by minima hopping method. Journal of Alloys and Compounds , 655. pp. 147-154.

Zhu, Li and Amsler, Maximilian and Fuhrer, Tobias and Schaefer, Bastian and Faraji, Somayeh and Rostami, Samare and Ghasemi, S. Alireza and Sadeghi, Ali and Grauzinyte, Migle and Wolverton, Chris and Goedecker, Stefan. (2016) A fingerprint based metric for measuring similarities of crystalline structures. Journal of Chemical Physics, 144 (3). 034203.

2015

Schäfer, Bastian. Probing the characteristics of potential energy surfaces. 2015, Doctoral Thesis, University of Basel, Faculty of Science.

2014

Amsler, Maximilian Kei. Crystal structure prediction based on density functional theory. 2014, Doctoral Thesis, University of Basel, Faculty of Science.

2013

Hoogdalem, Kevin Alexander van. Transport phenomena in nonitinerant magnets. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

Mohr, Stephan. Fast and accurate electronic structure methods : large systems and applications to boron-carbon heterofullerenes. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

Sadeghi, Ali. Multiscale approach for simulations of Kelvin Probe force microscopy with atomic resolution. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

Willand, Alexander. Gaussian pseudopotentials with nonlinear core corrections for chemical accuracy. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

2012

De, Sandip. Structure prediction of clusters based on the exploration & characterization of their energy landscapes. 2012, Doctoral Thesis, University of Basel, Faculty of Science.

2010

Ghasemi, S. Alireza and Amsler, Maximilian and Hennig, Richard G. and Roy, Shantanu and Goedecker, Stefan and Lenosky, Thomas J. and Umrigar, C. J. and Genovese, Luigi and Morishita, Tetsuya and Nishio, Kengo. (2010) Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods. Physical Review B, Vol. 81, H. 21 , 214107.

Ghasemi, Seyed Alireza. Atomistic simulations of atomic force microscopy. 2010, Doctoral Thesis, University of Basel, Faculty of Science.

Pochet, Pascal and Genovese, Luigi and Caliste, Damien and Rousseau, Ian and Goedecker, Stefan and Deutsch, Thierry. (2010) First-principles prediction of stable SiC cage structures and their synthesis pathways. Physical Review B, Vol. 82, H. 3 , 035431.

Roy, Shantanu. A global optimization approach for searching low energy conformations of proteins. 2010, Doctoral Thesis, University of Basel, Faculty of Science.

Willand, Alex and Gramzow, Matthias and Ghasemi, S. Alireza and Genovese, Luigi and Deutsch, Thierry and Reuter, Karsten and Goedecker, Stefan. (2010) Structural metastability of endohedral silicon fullerenes. Physical Review B, Vol. 81, H. 20 , 201405.

2009

Amsler, Maximilian and Ghasemi, S. Alireza and Goedecker, Stefan and Neelov, Alexey and Genovese, Luigi. (2009) Adsorption of small NaCl clusters on surfaces of silicon nanostructures. Nanotechnology, Vol. 20, H. 44 , 445301, 6 S..

Bao, Kuo and Goedecker, Stefan and Koga, Kenji and Lancon, Frederic and Neelov, Alexey. (2009) Structure of large gold clusters obtained by global optimization using the minima hopping method. Physical Review B, Vol. 79, H. 4 , 041405, 4 S..

Genovese, Luigi and Ospici, Matthieu and Deutsch, Thierry and Mehaut, Jean-Francois and Neelov, Alexey and Goedecker, Stefan. (2009) Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures. Journal of Chemical Physics, 131 (3). 034103.

Gonze, X. and Amadon, B. and Anglade, P. -M. and Beuken, J. -M. and Bottin, F. and Boulanger, P. and Bruneval, F. and Caliste, D. and Caracas, R. and Cote, M. and Deutsch, T. and Genovese, L. and Ghosez, Ph. and Giantomassi, M. and Goedecker, S. and Hamann, D. R. and Hermet, P. and Jollet, F. and Jomard, G. and Leroux, S. and Mancini, M. and Mazevet, S. and Oliveira, M. J. T. and Onida, G. and Pouillon, Y. and Rangel, T. and Rignanese, G. -M. and Sangalli, D. and Shaltaf, R. and Torrent, M. and Verstraete, M. J. and Zerah, G. and Zwanziger, J. W.. (2009) ABINIT: first-principles approach to material and nanosystem properties. Computer physics communications, Vol. 180, H. 12. pp. 2582-2615.

Pou, P. and Ghasemi, S. A. and Jelinek, P. and Lenosky, T. and Goedecker, S. and Perez, R.. (2009) Structure and stability of semiconductor tip apexes for atomic force microscopy. Nanotechnology, Vol. 20, H. 26 , 264015, 10 S..

Roy, Shantanu and Goedecker, Stefan and Field, Martin J. and Penev, Evgeni. (2009) A minima hopping study of all-atom protein folding and structure prediction. The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry, Vol. 113, No. 20. pp. 7315-7321.

2007

Hellmann, Waldemar Vladimir. Exploring the Born-Oppenheimer surface of small and medium-sized Si clusters using the dual minima hopping method. 2007, Doctoral Thesis, University of Basel, Faculty of Science.