검색결과 : 19건
| No. | Article |
|---|---|
| 1 |
Exploration versus Exploitation in Global Atomistic Structure Optimization Jorgensen MS, Larsen UF, Jacobsen KW, Hammer B Journal of Physical Chemistry A, 122(5), 1504, 2018 |
| 2 |
Roughness in flatland Schiotz J, Jacobsen KW Nature Materials, 16(11), 1059, 2017 |
| 3 |
Making the most of materials computations Thygesen KS, Jacobsen KW Science, 354(6309), 180, 2016 |
| 4 |
Assessing the reliability of calculated catalytic ammonia synthesis rates Medford AJ, Wellendorff J, Vojvodic A, Studt F, Abild-Pedersen F, Jacobsen KW, Bligaard T, Norskov JK Science, 345(6193), 197, 2014 |
| 5 |
Performance of genetic algorithms in search for water splitting perovskites Jain A, Castelli IE, Hautier G, Bailey DH, Jacobsen KW Journal of Materials Science, 48(19), 6519, 2013 |
| 6 |
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids Kleis J, Greeley J, Romero NA, Morozov VA, Falsig H, Larsen AH, Lu J, Mortensen JJ, Dulak M, Thygesen KS, Norskov JK, Jacobsen KW Catalysis Letters, 141(8), 1067, 2011 |
| 7 |
Electronic hole localization in rutile and anatase TiO2 -Self-interaction correction in Delta-SCF DFT Zawadzki P, Jacobsen KW, Rossmeisl J Chemical Physics Letters, 506(1-3), 42, 2011 |
| 8 |
Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions Jonsson EO, Thygesen KS, Ulstrup J, Jacobsen KW Journal of Physical Chemistry B, 115(30), 9410, 2011 |
| 9 |
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like Mogelhoj A, Kelkkanen AK, Wikfedt KT, Schiotz J, Mortensen JJ, Pettersson LGM, Lundqvist BI, Jacobsen KW, Nilsson A, Norskov JK Journal of Physical Chemistry B, 115(48), 14149, 2011 |
| 10 |
Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts Lauritsen JV, Bollinger MV, Laegsgaard E, Jacobsen KW, Norskov JK, Clausen BS, Topsoe H, Besenbacher F Journal of Catalysis, 221(2), 510, 2004 |