Title Titel
Journal of Chemical Physics
Publisher Herausgeber
Publisher's Address Herausgeber Adresse
1305 WALT WHITMAN RD, STE 300, MELVILLE, USA, NY, 11747-4501
Listed in SCI Aufgelistet im SCI
Peer reviewed Begutachtet

Publications Publikationen

Results 1-20 of 91 (Search time: 0.003 seconds).

PreviewAuthor(s)TitleTypeIssue Date
1Theodorakis, Panagiotis E. ; Dellago, Christoph ; Kahl, Gerhard A coarse-grained model for DNA-functionalized spherical colloids, revisited: Effective pair potential from parallel replica simulationsArtikel Article2013
2Arrigoni, Marco ; Madsen, Georg K. H. A comparative first-principles investigation on the defect chemistry of TiO2 anataseArtikel Article 2020
3Pavelec, Jiri ; Hulva, Jan ; Halwidl, Daniel ; Bliem, Roland ; Gamba, Oscar ; Jakub, Zdenek ; Brunbauer, Florian ; Schmid, Michael ; Diebold, Ulrike ; Parkinson, Gareth S. A multi-technique study of CO₂ adsorption on Fe₃O₄ magnetiteArtikel Article 2017
4Gallo, Alejandro ; Hummel, Felix ; Irmler, Andreas ; Grüneis, Andreas A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxidesArtikel Article 2021
5Marcinkowski, Matthew D. ; Adamsen, Kræn C. ; Doudin, Nassar ; Sharp, Marcus A. ; Smith, R. Scott ; Wang, Yang ; Wendt, Stefan ; Lauritsen, Jeppe V. ; Parkinson, Gareth S. ; Kay, Bruce D. ; Dohnálek, Zdenek Adsorption and reaction of methanol on Fe₃O₄(001)Artikel Article 2020
6Schuster, Peter ; Mikosch, Hans ; Bauer, Günther All electron density functional study of neutral and ionic polybromine clustersArtikel Article1998
7Qin, Lin ; Dellago, Christoph ; Kozeschnik, Ernst An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulationsArtikel Article 2019
8Krisiloff, David B. ; Oyeyemi, Victor B. ; Libisch, Florian ; Carter, Emily A. Analysis of and remedies for unphysical ground states of the Multireference Averaged Coupled-Pair FunctionalArtikel Article2014
9Tran, Fabien ; Doumont, Jan ; Kalantari, Leila ; Blaha, Peter ; Rauch, Thomas ; Borlido, Pedro ; Botti, Silvana ; Marques, Miguel A. L. ; Patra, Abhilash ; Jana, Subrata ; Samal, Prasanjit Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionalsArtikel Article 2021
10Zen, Andrea ; Grüneis, Andreas ; Alfè, Dario ; Rossi, Mariana Beyond GGA total energies for solids and surfacesArticle Artikel 5-Aug-2022
11Sterrer, Martin ; Berger, Thomas ; Diwald, Oliver ; Knözinger, Erich ; Sushko, Peter V. ; Shluger, Alexander L. Chemistry at corners and edges: Generation and adsorption of H atoms on the surface of MgO nanocubesArtikel Article2005
12Gargallo-Caballero, Raquel ; Martín-García, Laura ; Quesada, Adrián ; Granados-Miralles, Cecilia ; Foerster, Michael ; Aballe, Lucía ; Bliem, Roland ; Parkinson, Gareth S. ; Blaha, Peter ; Marco, José F. ; de la Figuera, Juan Co on Fe₃O₄(001): Towards precise control of surface propertiesArtikel Article 2016
13Kovács, Péter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg K. H. Comparative study of the PBE and SCAN functionals: The particular case of alkali metalsArtikel Article 2019
14Antlanger, Moritz ; Doppelbauer, Günther ; Mazars, Martial ; Kahl, Gerhard Crystal phases of soft spheres systems in a slab geometryArtikel Article2014
15Carrete-2023-Journal of Chemical Physics-vor.pdf.jpgCarrete, Jesús ; Montes-Campos, Hadrián ; Wanzenböck, Ralf ; Heid, Esther ; Madsen, Georg K H Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learningArticle Artikel 28-May-2023
16Stadik, Alexander ; Kahl, Gerhard Deformable hard particles confined in a disordered porous matrixArticle Artikel 28-Dec-2021
17Coslovich, D. ; Roland, C. M. Density scaling in viscous liquids: From relaxation times to four-point susceptibilitiesArtikel Article2009
18Zhao, Xin ; Geskin, Victor ; Stadler, Robert Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspectiveArtikel Article 2017
19Hauptmann, Astrid ; Handle, Karl F. ; Baloh, Philipp ; Grothe, Hinrich ; Loerting, Thomas Does the emulsification procedure influence freezing and thawing of aqueous droplets?Artikel Article 2016
20Ganguly, Saswati ; Shrivastav, Gaurav Prakash ; Lin, Shang-Chun ; Häring, Johannes ; Haussmann, Rudolf ; Kahl, Gerhard ; Oettel, Martin ; Fuchs, Matthias Elasticity in crystals with a high density of local defects: Insights from ultra-soft colloidsArticle Artikel 14-Feb-2022