| Year |
Citation |
Score |
| 2020 |
Jelver L, Stradi D, Stokbro K, Jacobsen KW. Schottky barrier lowering due to interface states in 2D heterophase devices. Nanoscale Advances. 3: 567-574. PMID 36131736 DOI: 10.1039/d0na00795a |
0.734 |
|
| 2019 |
Larsen PM, Pandey M, Strange M, Jacobsen KW. Definition of a scoring parameter to identify low-dimensional materials components Physical Review Materials. 3: 34003. DOI: 10.1103/Physrevmaterials.3.034003 |
0.303 |
|
| 2019 |
Jelver L, Stradi D, Stokbro K, Olsen T, Jacobsen KW. Spontaneous breaking of time-reversal symmetry at the edges of 1T′ monolayer transition metal dichalcogenides Physical Review B. 99: 155420. DOI: 10.1103/Physrevb.99.155420 |
0.324 |
|
| 2019 |
Jørgensen PB, Río EGd, Schmidt MN, Jacobsen KW. Materials property prediction using symmetry-labeled graphs as atomic position independent descriptors Physical Review B. 100: 104114. DOI: 10.1103/Physrevb.100.104114 |
0.334 |
|
| 2019 |
Río EGd, Mortensen JJ, Jacobsen KW. Local Bayesian optimizer for atomic structures Physical Review B. 100: 104103. DOI: 10.1103/Physrevb.100.104103 |
0.311 |
|
| 2019 |
Crovetto A, Nielsen R, Pandey M, Watts L, Labram JG, Geisler M, Stenger N, Jacobsen KW, Hansen O, Seger B, Chorkendorff I, Vesborg PCK. Shining Light on Sulfide Perovskites: LaYS3 Material Properties and Solar Cells Chemistry of Materials. 31: 3359-3369. DOI: 10.1021/Acs.Chemmater.9B00478 |
0.316 |
|
| 2019 |
Batchelor TAA, Pedersen JK, Winther SH, Castelli IE, Jacobsen KW, Rossmeisl J. High-Entropy Alloys as a Discovery Platform for Electrocatalysis Joule. 3: 834-845. DOI: 10.1016/J.Joule.2018.12.015 |
0.308 |
|
| 2018 |
Jørgensen PB, Mesta M, Shil S, García Lastra JM, Jacobsen KW, Thygesen KS, Schmidt MN. Machine learning-based screening of complex molecules for polymer solar cells. The Journal of Chemical Physics. 148: 241735. PMID 29960358 DOI: 10.1063/1.5023563 |
0.503 |
|
| 2018 |
Haastrup S, Strange M, Pandey M, Deilmann T, Schmidt PS, Hinsche NF, Gjerding MN, Torelli D, Larsen PM, Riis-Jensen AC, Gath J, Jacobsen KW, Mortensen JJ, Olsen T, Thygesen KS. The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals Arxiv: Mesoscale and Nanoscale Physics. 5: 42002. DOI: 10.1088/2053-1583/Aacfc1 |
0.535 |
|
| 2018 |
Kuhar K, Pandey M, Thygesen KS, Jacobsen KW. High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices Acs Energy Letters. 3: 436-446. DOI: 10.1021/Acsenergylett.7B01312 |
0.506 |
|
| 2017 |
Dohn AO, Jónsson EÖ, Levi G, Mortensen JJ, Lopez-Acevedo O, Thygesen KS, Jacobsen KW, Ulstrup J, Henriksen NE, Moller KB, Jonsson H. A GPAW Implementation of QM/MM Electrostatic Embedding and Application to a Solvated Diplatinum Complex. Journal of Chemical Theory and Computation. PMID 29083921 DOI: 10.1021/Acs.Jctc.7B00621 |
0.534 |
|
| 2017 |
Schiøtz J, Jacobsen KW. Nanocrystalline metals: Roughness in flatland. Nature Materials. 16: 1059-1060. PMID 29066829 DOI: 10.1038/Nmat5015 |
0.33 |
|
| 2017 |
Larsen A, Mortensen J, Blomqvist J, Castelli I, Christensen R, Dulak M, Friis J, Groves M, Hammer B, Hargus C, Hermes E, Jennings P, Jensen P, Kermode J, Kitchin J, ... ... Jacobsen KW, et al. The Atomic Simulation Environment - A Python library for working with atoms. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28323250 DOI: 10.1088/1361-648X/Aa680E |
0.766 |
|
| 2017 |
Rossi TP, Winther KT, Jacobsen KW, Nieminen RM, Puska MJ, Thygesen KS. Effect of edge plasmons on the optical properties of
MoS2
monolayer flakes Physical Review B. 96. DOI: 10.1103/Physrevb.96.155407 |
0.483 |
|
| 2017 |
Kuhar K, Crovetto A, Pandey M, Thygesen KS, Seger B, Vesborg PCK, Hansen O, Chorkendorff I, Jacobsen KW. Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3 Energy & Environmental Science. 10: 2579-2593. DOI: 10.1039/C7Ee02702H |
0.496 |
|
| 2017 |
Pandey M, Kuhar K, Jacobsen KW. II–IV–V2 and III–III–V2 Polytypes as Light Absorbers for Single Junction and Tandem Photovoltaic Devices Journal of Physical Chemistry C. 121: 17780-17786. DOI: 10.1021/Acs.Jpcc.7B07437 |
0.334 |
|
| 2016 |
Pandey M, Jacobsen KW, Thygesen KS. Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites. The Journal of Physical Chemistry Letters. PMID 27758095 DOI: 10.1021/Acs.Jpclett.6B01998 |
0.56 |
|
| 2016 |
Thygesen KS, Jacobsen KW. Making the most of materials computations. Science (New York, N.Y.). 354: 180-181. PMID 27738160 DOI: 10.1126/Science.Aah4776 |
0.544 |
|
| 2016 |
Pandey M, Rasmussen FA, Kuhar K, Olsen T, Jacobsen KW, Thygesen KS. Defect Tolerance in Monolayer Transition Metal Dichalcogenides. Nano Letters. PMID 27027786 DOI: 10.1021/Acs.Nanolett.5B04513 |
0.547 |
|
| 2016 |
Pandey M, Jacobsen KW, Thygesen KS. Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures Journal of Physical Chemistry C. 120: 23024-23029. DOI: 10.1021/Acs.Jpcc.6B07283 |
0.531 |
|
| 2015 |
Pandey M, Vojvodic A, Thygesen KS, Jacobsen KW. Correction to "Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach". The Journal of Physical Chemistry Letters. 6: 2669-70. PMID 26266845 DOI: 10.1021/Acs.Jpclett.5B01299 |
0.512 |
|
| 2015 |
Pandey M, Vojvodic A, Thygesen KS, Jacobsen KW. Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach. The Journal of Physical Chemistry Letters. 6: 1577-85. PMID 26263317 DOI: 10.1021/Acs.Jpclett.5B00353 |
0.538 |
|
| 2015 |
Patrick CE, Jacobsen KW, Thygesen KS. Anharmonic stabilization and band gap renormalization in the perovskite CsSnI3 Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.201205 |
0.542 |
|
| 2015 |
Castelli IE, Pandey M, Thygesen KS, Jacobsen KW. Band-gap engineering of functional perovskites through quantum confinement and tunneling Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.165309 |
0.526 |
|
| 2015 |
Li H, Castelli IE, Thygesen KS, Jacobsen KW. Strain sensitivity of band gaps of Sn-containing semiconductors Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.045204 |
0.477 |
|
| 2015 |
Castelli IE, Thygesen KS, Jacobsen KW. Calculated optical absorption of different perovskite phases Journal of Materials Chemistry A. 3: 12343-12349. DOI: 10.1039/C5Ta01586C |
0.518 |
|
| 2015 |
Ørnsø KB, Jónsson EO, Jacobsen KW, Thygesen KS. Importance of the reorganization energy barrier in computational design of porphyrin-based solar cells with cobalt-based redox mediators Journal of Physical Chemistry C. 119: 12792-12800. DOI: 10.1021/Jp512627E |
0.519 |
|
| 2015 |
Pandey M, Vojvodic A, Thygesen KS, Jacobsen KW. Two-dimensional metal dichalcogenides and oxides for hydrogen evolution: A computational screening approach Journal of Physical Chemistry Letters. 6: 1527-1585. DOI: 10.1021/acs.jpclett.5b00353 |
0.447 |
|
| 2015 |
Castelli IE, Hüser F, Pandey M, Li H, Thygesen KS, Seger B, Jain A, Persson KA, Ceder G, Jacobsen KW. Light-Harvesting Materials: New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015) Advanced Energy Materials. 5: n/a-n/a. DOI: 10.1002/Aenm.201570007 |
0.497 |
|
| 2015 |
Castelli IE, Hüser F, Pandey M, Li H, Thygesen KS, Seger B, Jain A, Persson KA, Ceder G, Jacobsen KW. New light-harvesting materials using accurate and efficient bandgap calculations Advanced Energy Materials. 5. DOI: 10.1002/Aenm.201400915 |
0.537 |
|
| 2014 |
Medford AJ, Wellendorff J, Vojvodic A, Studt F, Abild-Pedersen F, Jacobsen KW, Bligaard T, Nørskov JK. Catalysis. Assessing the reliability of calculated catalytic ammonia synthesis rates. Science (New York, N.Y.). 345: 197-200. PMID 25013071 DOI: 10.1126/Science.1253486 |
0.308 |
|
| 2014 |
Wellendorff J, Lundgaard KT, Jacobsen KW, Bligaard T. mBEEF: an accurate semi-local Bayesian error estimation density functional. The Journal of Chemical Physics. 140: 144107. PMID 24735288 DOI: 10.1063/1.4870397 |
0.321 |
|
| 2014 |
Andersen K, Jacobsen KW, Thygesen KS. Plasmons on the edge of MoS2 nanostructures Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.161410 |
0.581 |
|
| 2014 |
Castelli IE, Jacobsen KW. Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure Modelling and Simulation in Materials Science and Engineering. 22. DOI: 10.1088/0965-0393/22/5/055007 |
0.353 |
|
| 2014 |
Castelli IE, García-Lastra JM, Thygesen KS, Jacobsen KW. Bandgap calculations and trends of organometal halide perovskites Apl Materials. 2. DOI: 10.1063/1.4893495 |
0.543 |
|
| 2014 |
Castelli IE, Thygesen KS, Jacobsen KW. Calculated pourbaix diagrams of cubic perovskites for water splitting: Stability against corrosion Topics in Catalysis. 57: 265-272. DOI: 10.1007/S11244-013-0181-4 |
0.526 |
|
| 2013 |
Li L, Larsen AH, Romero NA, Morozov VA, Glinsvad C, Abild-Pedersen F, Greeley J, Jacobsen KW, Nørskov JK. Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters. The Journal of Physical Chemistry Letters. 4: 222-6. PMID 26291235 DOI: 10.1021/Jz3018286 |
0.323 |
|
| 2013 |
Hao X, Zhu N, Gschneidtner T, Jonsson EÖ, Zhang J, Moth-Poulsen K, Wang H, Thygesen KS, Jacobsen KW, Ulstrup J, Chi Q. Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex. Nature Communications. 4: 2121. PMID 23820648 DOI: 10.1038/Ncomms3121 |
0.546 |
|
| 2013 |
Castelli IE, Thygesen KS, Jacobsen KW. Bandgap engineering of double perovskites for one- and two-photon water splitting Materials Research Society Symposium Proceedings. 1523: 18-23. DOI: 10.1557/Opl.2013.450 |
0.451 |
|
| 2013 |
Castelli IE, García-Lastra JM, Hüser F, Thygesen KS, Jacobsen KW. Stability and bandgaps of layered perovskites for one- and two-photon water splitting New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/10/105026 |
0.544 |
|
| 2013 |
Tripkovic V, Vanin M, Karamad M, Björketun ME, Jacobsen KW, Thygesen KS, Rossmeisl J. Electrochemical CO2 and CO reduction on metal-functionalized porphyrin-like graphene Journal of Physical Chemistry C. 117: 9187-9195. DOI: 10.1021/Jp306172K |
0.538 |
|
| 2012 |
Andersen K, Jacobsen KW, Thygesen KS. Spatially resolved quantum plasmon modes in metallic nano-films from first-principles Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.245129 |
0.51 |
|
| 2012 |
Yan J, Jacobsen KW, Thygesen KS. Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.241404 |
0.573 |
|
| 2012 |
Yan J, Jacobsen KW, Thygesen KS. Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.045208 |
0.555 |
|
| 2012 |
Yan J, Jacobsen KW, Thygesen KS. Publisher's Note: Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies [Phys. Rev. B 86, 045208 (2012)] Physical Review B. 86: 39910. DOI: 10.1103/Physrevb.86.039910 |
0.511 |
|
| 2012 |
Kaasbjerg K, Thygesen KS, Jacobsen KW. Unraveling the acoustic electron-phonon interaction in graphene Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.165440 |
0.518 |
|
| 2012 |
Chen J, Thygesen KS, Jacobsen KW. Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.155140 |
0.558 |
|
| 2012 |
Kaasbjerg K, Thygesen KS, Jacobsen KW. Phonon-limited mobility in n-type single-layer MoS 2 from first principles Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.115317 |
0.469 |
|
| 2012 |
Zawadzki P, Laursen AB, Jacobsen KW, Dahl S, Rossmeisl J. Oxidative trends of TiO2 - Hole trapping at anatase and rutile surfaces Energy and Environmental Science. 5: 9866-9869. DOI: 10.1039/C2Ee22721E |
0.335 |
|
| 2012 |
Castelli IE, Landis DD, Thygesen KS, Dahl S, Chorkendorff I, Jaramillo TF, Jacobsen KW. New cubic perovskites for one- and two-photon water splitting using the computational materials repository Energy and Environmental Science. 5: 9034-9043. DOI: 10.1039/C2Ee22341D |
0.515 |
|
| 2012 |
Castelli IE, Olsen T, Datta S, Landis DD, Dahl S, Thygesen KS, Jacobsen KW. Computational screening of perovskite metal oxides for optimal solar light capture Energy and Environmental Science. 5: 5814-5819. DOI: 10.1039/C1Ee02717D |
0.542 |
|
| 2012 |
Tison Y, Nielsen K, Mowbray DJ, Bech L, Holse C, Calle-Vallejo F, Andersen K, Mortensen JJ, Jacobsen KW, Nielsen JH. Scanning tunneling microscopy evidence for the dissociation of carbon monoxide on ruthenium steps Journal of Physical Chemistry C. 116: 14350-14359. DOI: 10.1021/Jp302424G |
0.314 |
|
| 2012 |
Petzold V, Bligaard T, Jacobsen KW. Construction of new electronic density functionals with error estimation through fitting Topics in Catalysis. 55: 402-417. DOI: 10.1007/S11244-012-9801-7 |
0.342 |
|
| 2011 |
Møgelhøj A, Kelkkanen AK, Wikfeldt KT, Schiøtz J, Mortensen JJ, Pettersson LG, Lundqvist BI, Jacobsen KW, Nilsson A, Nørskov JK. Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like. The Journal of Physical Chemistry. B. 115: 14149-60. PMID 21806000 DOI: 10.1021/Jp2040345 |
0.31 |
|
| 2011 |
Jónsson EÖ, Thygesen KS, Ulstrup J, Jacobsen KW. 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. The Journal of Physical Chemistry. B. 115: 9410-6. PMID 21749063 DOI: 10.1021/Jp200893W |
0.554 |
|
| 2011 |
Yan J, Thygesen KS, Jacobsen KW. Nonlocal screening of plasmons in graphene by semiconducting and metallic substrates: first-principles calculations. Physical Review Letters. 106: 146803. PMID 21561211 DOI: 10.1103/Physrevlett.106.146803 |
0.541 |
|
| 2011 |
Larsen AH, Kleis J, Thygesen KS, Nørskov JK, Jacobsen KW. Electronic shell structure and chemisorption on gold nanoparticles Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.245429 |
0.546 |
|
| 2011 |
Yan J, Jacobsen KW, Thygesen KS. First-principles study of surface plasmons on Ag(111) and H/Ag(111) Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.235430 |
0.543 |
|
| 2011 |
Zawadzki P, Rossmeisl J, Jacobsen KW. Electronic hole transfer in rutile and anatase TiO 2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.121203 |
0.348 |
|
| 2011 |
Yan J, Mortensen JJ, Jacobsen KW, Thygesen KS. Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.245122 |
0.565 |
|
| 2011 |
Mowbray DJ, Martínez JI, Calle-Vallejo F, Rossmeisl J, Thygesen KS, Jacobsen KW, Nørskov JK. Trends in metal oxide stability for nanorods, nanotubes, and surfaces Journal of Physical Chemistry C. 115: 2244-2252. DOI: 10.1021/Jp110489U |
0.566 |
|
| 2011 |
Zawadzki P, Jacobsen KW, Rossmeisl J. Electronic hole localization in rutile and anatase TiO 2 - Self-interaction correction in Δ-SCF DFT Chemical Physics Letters. 506: 42-45. DOI: 10.1016/J.Cplett.2011.03.001 |
0.327 |
|
| 2011 |
Kleis J, Greeley J, Romero NA, Morozov VA, Falsig H, Larsen AH, Lu J, Mortensen JJ, Du?ak M, Thygesen KS, Nørskov JK, Jacobsen KW. Finite size effects in chemical bonding: From small clusters to solids Catalysis Letters. 141: 1067-1071. DOI: 10.1007/S10562-011-0632-0 |
0.537 |
|
| 2010 |
Enkovaara J, Rostgaard C, Mortensen JJ, Chen J, Du?ak M, Ferrighi L, Gavnholt J, Glinsvad C, Haikola V, Hansen HA, Kristoffersen HH, Kuisma M, Larsen AH, Lehtovaara L, Ljungberg M, ... ... Jacobsen KW, et al. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 253202. PMID 21393795 DOI: 10.1088/0953-8984/22/25/253202 |
0.561 |
|
| 2010 |
Hummelshøj JS, Blomqvist J, Datta S, Vegge T, Rossmeisl J, Thygesen KS, Luntz AC, Jacobsen KW, Nørskov JK. Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery. The Journal of Chemical Physics. 132: 071101. PMID 20170208 DOI: 10.1063/1.3298994 |
0.494 |
|
| 2010 |
Vanin M, Gath J, Thygesen KS, Jacobsen KW. First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.195411 |
0.556 |
|
| 2010 |
García-Lastra JM, Mowbray DJ, Thygesen KS, Rubio A, Jacobsen KW. Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.245429 |
0.548 |
|
| 2010 |
Rostgaard C, Jacobsen KW, Thygesen KS. Fully self-consistent GW calculations for molecules Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.085103 |
0.555 |
|
| 2010 |
Vanin M, Mortensen JJ, Kelkkanen AK, Garcia-Lastra JM, Thygesen KS, Jacobsen KW. Graphene on metals: A Van Der Waals density functional study Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.081408 |
0.549 |
|
| 2010 |
P?duraru A, Andersen UG, Thyssen A, Bailey NP, Jacobsen KW, Schiøtz J. Computer simulations of nanoindentation in Mg-Cu and Cu-Zr metallic glasses Modelling and Simulation in Materials Science and Engineering. 18. DOI: 10.1088/0965-0393/18/5/055006 |
0.334 |
|
| 2010 |
Lin H, Rauba JMC, Thygesen KS, Jacobsen KW, Simmons MY, Hofer WA. First-principles modelling of scanning tunneling microscopy using non-equilibrium Green's functions Frontiers of Physics in China. 5: 369-379. DOI: 10.1007/S11467-010-0133-4 |
0.544 |
|
| 2010 |
Mowbray DJ, Garca-Lastra JM, Thygesen KS, Rubio A, Jacobsen KW. Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes Physica Status Solidi (B) Basic Research. 247: 2678-2682. DOI: 10.1002/Pssb.201000171 |
0.486 |
|
| 2009 |
Hummelshøj JS, Landis DD, Voss J, Jiang T, Tekin A, Bork N, Du?ak M, Mortensen JJ, Adamska L, Andersin J, Baran JD, Barmparis GD, Bell F, Bezanilla AL, Bjork J, ... ... Jacobsen KW, et al. Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project. The Journal of Chemical Physics. 131: 014101. PMID 19586090 DOI: 10.1063/1.3148892 |
0.776 |
|
| 2009 |
Larsen AH, Vanin M, Mortensen JJ, Thygesen KS, Jacobsen KW. Localized atomic basis set in the projector augmented wave method Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.195112 |
0.551 |
|
| 2009 |
Kristensen IS, Paulsson M, Thygesen KS, Jacobsen KW. Inelastic scattering in metal- H2 -metal junctions Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.235411 |
0.555 |
|
| 2009 |
Mowbray DJ, Martinez JI, Lastra GJM, Thygesen KS, Jacobsen KW. Stability and electronic properties of tiO2 nanostructures with and without b and n doping Journal of Physical Chemistry C. 113: 12301-12308. DOI: 10.1021/Jp904672P |
0.563 |
|
| 2008 |
Kristensen IS, Mowbray DJ, Thygesen KS, Jacobsen KW. Comparative study of anchoring groups for molecular electronics: structure and conductance of Au-S-Au and Au-NH(2)-Au junctions. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 20: 374101. PMID 21694409 DOI: 10.1088/0953-8984/20/37/374101 |
0.567 |
|
| 2008 |
Strange M, Thygesen KS, Sethna JP, Jacobsen KW. Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains. Physical Review Letters. 101: 096804. PMID 18851638 DOI: 10.1103/Physrevlett.101.096804 |
0.551 |
|
| 2008 |
Strange M, Kristensen IS, Thygesen KS, Jacobsen KW. Benchmark density functional theory calculations for nanoscale conductance. The Journal of Chemical Physics. 128: 114714. PMID 18361608 DOI: 10.1063/1.2839275 |
0.557 |
|
| 2006 |
Bligaard T, Andersson MP, Jacobsen KW, Skriver HL, Christensen CH, Nørskov JK. Electronic-structure-based design of ordered alloys Mrs Bulletin. 31: 986-990. DOI: 10.1557/Mrs2006.225 |
0.35 |
|
| 2006 |
Stadler R, Jacobsen KW. Fermi level alignment in molecular nanojunctions and its relation to charge transfer Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.161405 |
0.349 |
|
| 2006 |
Bailey NP, Schiøtz J, Jacobsen KW. Atomistic simulation study of the shear-band deformation mechanism in Mg-Cu metallic glasses Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.064108 |
0.303 |
|
| 2006 |
Strange M, Thygesen KS, Jacobsen KW. Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.125424 |
0.535 |
|
| 2005 |
Mortensen JJ, Kaasbjerg K, Frederiksen SL, Nørskov JK, Sethna JP, Jacobsen KW. Bayesian error estimation in density-functional theory. Physical Review Letters. 95: 216401. PMID 16384163 DOI: 10.1103/Physrevlett.95.216401 |
0.308 |
|
| 2005 |
Thygesen KS, Jacobsen KW. Conduction mechanism in a molecular hydrogen contact. Physical Review Letters. 94: 036807. PMID 15698306 DOI: 10.1103/Physrevlett.94.036807 |
0.554 |
|
| 2005 |
Thygesen KS, Hansen LB, Jacobsen KW. Partly occupied Wannier functions. Physical Review Letters. 94: 026405. PMID 15698204 DOI: 10.1103/Physrevlett.94.026405 |
0.561 |
|
| 2005 |
Stadler R, Thygesen KS, Jacobsen KW. Forces and conductances in a single-molecule bipyridine junction Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.241401 |
0.577 |
|
| 2005 |
Thygesen KS, Hansen LB, Jacobsen KW. Partly occupied Wannier functions: Construction and applications Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.125119 |
0.522 |
|
| 2005 |
Thygesen KS, Jacobsen KW. Interference and k-point sampling in the supercell approach to phase-coherent transport Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.033401 |
0.501 |
|
| 2005 |
Djukic D, Thygesen KS, Untiedt C, Smit RHM, Jacobsen KW, Van Ruitenbeek JM. Stretching dependence of the vibration modes of a single-molecule Pt- H2 -Pt bridge Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.161402 |
0.48 |
|
| 2005 |
Mortensen JJ, Hansen LB, Jacobsen KW. Real-space grid implementation of the projector augmented wave method Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.035109 |
0.317 |
|
| 2005 |
Stadler R, Thygesen KS, Jacobsen KW. An ab initio study of electron transport through nitrobenzene: The influence of leads and contacts Nanotechnology. 16: S155-S160. DOI: 10.1088/0957-4484/16/5/004 |
0.573 |
|
| 2005 |
Thygesen KS, Jacobsen KW. Molecular transport calculations with Wannier functions Chemical Physics. 319: 111-125. DOI: 10.1016/J.Chemphys.2005.05.032 |
0.583 |
|
| 2004 |
Shimokawa T, Mortensen JJ, Schiøtz J, Jacobsen KW. Matching conditions in the quasicontinuum method: Removal of the error introduced at the interface between the coarse-grained and fully atomistic region Physical Review B - Condensed Matter and Materials Physics. 69: 214104-1-214104-10. DOI: 10.1103/Physrevb.69.214104 |
0.331 |
|
| 2004 |
Bailey NP, Schiøtz J, Jacobsen KW. Simulation of Cu-Mg metallic glass: Thermodynamics and structure Physical Review B - Condensed Matter and Materials Physics. 69: 144205-1-144205-11. DOI: 10.1103/Physrevb.69.144205 |
0.318 |
|
| 2004 |
Bailey NP, Schiøtz J, Jacobsen KW. Atomistic simulations of Mg-Cu metallic glasses: Mechanical properties Materials Science and Engineering A. 387: 996-1000. DOI: 10.1016/J.Msea.2003.11.092 |
0.333 |
|
| 2004 |
Lauritsen JV, Bollinger MV, Lægsgaard E, Jacobsen KW, Nørskov JK, Clausen BS, Topsøe H, Besenbacher F. Atomic-scale insight into structure and morphology changes of MoS 2 nanoclusters in hydrotreating catalysts Journal of Catalysis. 221: 510-522. DOI: 10.1016/J.Jcat.2003.09.015 |
0.352 |
|
| 2003 |
Thygesen KS, Jacobsen KW. Four-atom period in the conductance of monatomic Al wires. Physical Review Letters. 91: 146801. PMID 14611543 DOI: 10.1103/Physrevlett.91.146801 |
0.554 |
|
| 2003 |
Bollinger MV, Jacobsen KW, Nørskov JK. Publisher’s Note: Atomic and electronic structure ofMoS2nanoparticles [Phys. Rev. B67, 085410 (2003)] Physical Review B. 67. DOI: 10.1103/Physrevb.67.129906 |
0.307 |
|
| 2003 |
Thygesen KS, Bollinger MV, Jacobsen KW. Conductance calculations with a wavelet basis set Physical Review B - Condensed Matter and Materials Physics. 67: 1154041-11540411. DOI: 10.1103/Physrevb.67.115404 |
0.582 |
|
| 2003 |
Bollinger MV, Jacobsen KW, Nørskov JK. Atomic and electronic structure of MoS2 nanoparticles Physical Review B - Condensed Matter and Materials Physics. 67: 854101-8541017. DOI: 10.1103/Physrevb.67.085410 |
0.4 |
|
| 2003 |
Lauritsen JV, Nyberg M, Vang RT, Bollinger MV, Clausen BS, Topsøe H, Jacobsen KW, Lægsgaard E, Nørskov JK, Besenbacher F. Chemistry of one-dimensional metallic edge states in MoS2 nanoclusters Nanotechnology. 14: 385-389. DOI: 10.1088/0957-4484/14/3/306 |
0.374 |
|
| 2003 |
Frederiksen SL, Jacobsen KW. Density functional theory studies of screw dislocation core structures in bcc metals Philosophical Magazine. 83: 365-375. DOI: 10.1080/0141861021000034568 |
0.351 |
|
| 2003 |
Bligaard T, Jóhannesson GH, Ruban AV, Skriver HL, Jacobsen KW, Norskov JK. Pareto-optimal alloys Applied Physics Letters. 83: 4527-4529. DOI: 10.1063/1.1631051 |
0.304 |
|
| 2002 |
Jóhannesson GH, Bligaard T, Ruban AV, Skriver HL, Jacobsen KW, Nørskov JK. Combined electronic structure and evolutionary search approach to materials design. Physical Review Letters. 88: 255506. PMID 12097098 DOI: 10.1103/Physrevlett.88.255506 |
0.336 |
|
| 2002 |
Christiansen J, Morgenstern K, Schiøtz J, Jacobsen KW, Braun KF, Rieder KH, Laegsgaard E, Besenbacher F. Atomic-scale structure of dislocations revealed by scanning tunneling microscopy and molecular dynamics. Physical Review Letters. 88: 206106. PMID 12005584 DOI: 10.1103/Physrevlett.88.206106 |
0.325 |
|
| 2002 |
Bahn SR, Lopez N, Nørskov JK, Jacobsen KW. Adsorption-induced restructuring of gold nanochains Physical Review B - Condensed Matter and Materials Physics. 66: 814051-814054. DOI: 10.1103/Physrevb.66.081405 |
0.337 |
|
| 2001 |
Bahn SR, Jacobsen KW. Chain formation of metal atoms. Physical Review Letters. 87: 266101. PMID 11800842 DOI: 10.1103/Physrevlett.87.266101 |
0.38 |
|
| 2001 |
Bollinger MV, Lauritsen JV, Jacobsen KW, Nørskov JK, Helveg S, Besenbacher F. One-dimensional metallic edge states in MoS2. Physical Review Letters. 87: 196803. PMID 11690441 DOI: 10.1103/Physrevlett.87.196803 |
0.355 |
|
| 2001 |
Thostrup P, Christoffersen E, Lorensen HT, Jacobsen KW, Besenbacher F, Nørskov JK. Adsorption-induced step formation. Physical Review Letters. 87: 126102. PMID 11580529 DOI: 10.1103/Physrevlett.87.126102 |
0.343 |
|
| 2001 |
Vegge T, Sethna JP, Cheong SA, Jacobsen KW, Myers CR, Ralph DC. Calculation of quantum tunneling for a spatially extended defect: the dislocation kink in copper has a low effective mass. Physical Review Letters. 86: 1546-9. PMID 11290189 DOI: 10.1103/Physrevlett.86.1546 |
0.364 |
|
| 2001 |
Rubio-Bollinger G, Bahn SR, Agraït N, Jacobsen KW, Vieira S. Mechanical properties and formation mechanisms of a wire of single gold atoms Physical Review Letters. 87: 026101/1-026101/4. DOI: 10.1103/Physrevlett.87.026101 |
0.368 |
|
| 2001 |
Vegge T, Rasmussen T, Leffers T, Pedersen OB, Jacobsen KW. Atomistic simulations of cross-slip of jogged screw dislocations in copper Philosophical Magazine Letters. 81: 137-144. DOI: 10.1080/09500830010019040 |
0.327 |
|
| 2001 |
Vegge T, Leffers T, Pedersen OB, Jacobsen KW. Atomistic simulations of jog migration on extended screw dislocations Materials Science and Engineering A. 319: 119-123. DOI: 10.1016/S0921-5093(01)01047-4 |
0.334 |
|
| 2000 |
Vegge T, Rasmussen T, Leffers T, Pedersen OB, Jacobsen KW. Determination of the of rate cross slip of screw dislocations Physical Review Letters. 85: 3866-9. PMID 11041947 DOI: 10.1103/Physrevlett.85.3866 |
0.313 |
|
| 2000 |
Nakamura A, Brandbyge M, Hansen LB, Jacobsen KW. Nakamura et al. reply: Physical Review Letters. 84: 2549. PMID 11018937 DOI: 10.1103/Physrevlett.84.2549 |
0.5 |
|
| 2000 |
Vegge T, Pedersen OB, Leffers T, Jacobsen KW. Atomic-scale modeling of the annihilation of jogged screw dislocation dipoles Materials Research Society Symposium - Proceedings. 578: 217-222. DOI: 10.1557/Proc-578-217 |
0.35 |
|
| 2000 |
Rasmussen T, Vegge T, Leffers T, Pedersen OB, Jacobsen KW. Simulation of structure and annihilation of screw dislocation dipoles Philosophical Magazine a: Physics of Condensed Matter, Structure, Defects and Mechanical Properties. 80: 1273-1290. DOI: 10.1080/01418610008212115 |
0.334 |
|
| 1999 |
Nakamura A, Brandbyge M, Hansen LB, Jacobsen KW. Density functional simulation of a breaking nanowire Physical Review Letters. 82: 1538-1541. DOI: 10.1103/Physrevlett.82.1538 |
0.563 |
|
| 1999 |
Schiøtz J, Vegge T, Di Tolla FD, Jacobsen KW. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals Physical Review B - Condensed Matter and Materials Physics. 60: 11971-11983. DOI: 10.1103/Physrevb.60.11971 |
0.324 |
|
| 1999 |
Horch S, Lorensen HT, Helveg S, Lægsgaard E, Stensgaard I, Jacobsen KW, Nørskov JK, Besenbacher F. Enhancement of surface self-disfusion of platinum atoms by adsorbed hydrogen Nature. 398: 134-136. DOI: 10.1038/18185 |
0.325 |
|
| 1999 |
Helveg S, Lorensen HT, Horch S, Lægsgaard E, Stensgaard I, Jacobsen KW, Nørskov JK, Besenbacher F. Oxygen adsorption on Pt(110)-(1 × 2): new high-coverage structures Surface Science. 430: L533-L539. DOI: 10.1016/S0039-6028(99)00411-2 |
0.326 |
|
| 1998 |
Sørensen MR, Brandbyge M, Jacobsen KW. Mechanical deformation of atomic-scale metallic contacts: Structure and mechanisms Physical Review B - Condensed Matter and Materials Physics. 57: 3283-3294. DOI: 10.1103/Physrevb.57.3283 |
0.59 |
|
| 1997 |
Rasmussen T, Jacobsen KW, Leffers T, Pedersen OB, Srinivasan SG, Jónsson H. Atomistic determination of cross-slip pathway and energetics Physical Review Letters. 79: 3676-3679. DOI: 10.1103/Physrevlett.79.3676 |
0.303 |
|
| 1997 |
Christensen A, Ruban AV, Stoltze P, Jacobsen KW, Skriver HL, Nørskov JK, Besenbacher F. Phase diagrams for surface alloys Physical Review B - Condensed Matter and Materials Physics. 56: 5822-5834. DOI: 10.1103/Physrevb.56.5822 |
0.331 |
|
| 1997 |
Rasmussen T, Jacobsen KW, Leffers T, Pedersen OB. Simulations of the atomic structure, energetics, and cross slip of screw dislocations in copper Physical Review B - Condensed Matter and Materials Physics. 56: 2977-2990. DOI: 10.1103/Physrevb.56.2977 |
0.314 |
|
| 1997 |
Brandbyge M, Sørensen MR, Jacobsen KW. Conductance eigenchannels in nanocontacts Physical Review B - Condensed Matter and Materials Physics. 56: 14956-14959. DOI: 10.1103/Physrevb.56.14956 |
0.625 |
|
| 1997 |
Brandbyge M, Jacobsen KW, Nørskov JK. Scattering and conductance quantization in three-dimensional metal nanocontacts Physical Review B - Condensed Matter and Materials Physics. 55: 2637-2650. DOI: 10.1103/Physrevb.55.2637 |
0.556 |
|
| 1997 |
Rasmussen T, Jacobsen KW, Leffers T, Pedersen OB. Atomic structure and energetics of constricted screw dislocations in copper Materials Science and Engineering A. 234: 544-547. DOI: 10.1016/S0921-5093(97)00311-0 |
0.325 |
|
| 1996 |
Sorensen MR, Jacobsen KW, Jónsson H. Thermal Diffusion Processes in Metal-Tip-Surface Interactions: Contact Formation and Adatom Mobility. Physical Review Letters. 77: 5067-5070. PMID 10062706 DOI: 10.1103/Physrevlett.77.5067 |
0.334 |
|
| 1996 |
Olesen L, Brandbyge M, Sorensen MR, Jacobsen KW, Lægsgaard E, Stensgaard I, Besenbacher F. Apparent barrier height in scanning tunneling microscopy revisited. Physical Review Letters. 76: 1485-1488. PMID 10061735 DOI: 10.1103/Physrevlett.76.1485 |
0.546 |
|
| 1996 |
Sorensen MR, Jacobsen KW, Stoltze P. Simulations of atomic-scale sliding friction. Physical Review. B, Condensed Matter. 53: 2101-2113. PMID 9983674 DOI: 10.1103/Physrevb.53.2101 |
0.335 |
|
| 1996 |
Hansen LB, Stokbro K, Lundqvist BI, Jacobsen KW. Dynamics of partial dislocations in silicon Materials Science and Engineering B. 37: 185-188. DOI: 10.1016/0921-5107(95)01483-7 |
0.345 |
|
| 1996 |
Jacobsen KW, Stoltze P, Nørskov JK. A semi-empirical effective medium theory for metals and alloys Surface Science. 366: 394-402. DOI: 10.1016/0039-6028(96)00816-3 |
0.388 |
|
| 1996 |
Jacobsen J, Jacobsen KW, Nørskov JK. Island shapes in homoepitaxial growth of Pt(111) Surface Science. 359: 37-44. DOI: 10.1016/0039-6028(96)00365-2 |
0.306 |
|
| 1995 |
Jacobsen J, Pleth Nielsen L, Besenbacher F, Stensgaard I, Lægsgaard E, Rasmussen T, Jacobsen KW, Norskov JK. Atomic-scale determination of misfit dislocation loops at metal-metal interfaces. Physical Review Letters. 75: 489-492. PMID 10060034 DOI: 10.1103/Physrevlett.75.489 |
0.346 |
|
| 1995 |
Hansen LB, Stokbro K, Lundqvist BI, Jacobsen KW, Deaven DM. Nature of dislocations in silicon. Physical Review Letters. 75: 4444-4447. PMID 10059910 DOI: 10.1103/Physrevlett.75.4444 |
0.33 |
|
| 1995 |
Brandbyge M, Schiotz J, Sorensen MR, Stoltze P, Jacobsen KW, Norskov JK, Olesen L, Laegsgaard E, Stensgaard I, Besenbacher F. Quantized conductance in atom-sized wires between two metals. Physical Review. B, Condensed Matter. 52: 8499-8514. PMID 9979855 DOI: 10.1103/Physrevb.52.8499 |
0.605 |
|
| 1994 |
Olesen L, Laegsgaard E, Stensgaard I, Besenbacher F, Schiotz J, Stoltze P, Jacobsen KW, Norskov JK. Quantized conductance in an atom-sized point contact. Physical Review Letters. 72: 2251-2254. PMID 10055827 DOI: 10.1103/Physrevlett.72.2251 |
0.354 |
|
| 1994 |
Stokbro K, Chetty N, Jacobsen KW, Norskov JK. Effective-medium tight-binding model for silicon. Physical Review. B, Condensed Matter. 50: 10727-10741. PMID 9975173 DOI: 10.1103/Physrevb.50.10727 |
0.367 |
|
| 1994 |
Engdahl C, Stoltze P, Jacobsen KW, No JK, rskov, Skriver HL, Aldén M. Surface alloying in metal‐on‐metal epitaxial growth Journal of Vacuum Science and Technology. 12: 1787-1789. DOI: 10.1116/1.579006 |
0.312 |
|
| 1994 |
Stokbro K, Chetty N, Jacobsen KW, Norskov JK. Construction of transferable spherically averaged electron potentials Journal of Physics Condensed Matter. 6: 5415-5421. DOI: 10.1088/0953-8984/6/28/016 |
0.382 |
|
| 1994 |
Gundersen K, Jacobsen KW, Nørskov JK, Hammer B. The energetics and dynamics of H2 dissociation on Al(110) Surface Science. 304: 131-144. DOI: 10.1016/0039-6028(94)90759-5 |
0.345 |
|
| 1994 |
Jacobsen J, Jacobsen KW, Stoltze P. Nucleation of the Pt(111) reconstruction: a simulation study Surface Science. 317: 8-14. DOI: 10.1016/0039-6028(94)90248-8 |
0.327 |
|
| 1993 |
Stokbro K, Jacobsen KW. Simple model of stacking-fault energies. Physical Review. B, Condensed Matter. 47: 4916-4921. PMID 10006651 DOI: 10.1103/Physrevb.47.4916 |
0.341 |
|
| 1993 |
Christensen OB, Jacobsen KW. The coupling between atomic and electronic structure in small Cu clusters Journal of Physics: Condensed Matter. 5: 5591-5602. DOI: 10.1088/0953-8984/5/31/021 |
0.314 |
|
| 1993 |
Hansen LB, Stoltze P, Jacobsen KW, Nørskov JK. Activation free energy and entropy for the normal and exchange selfdiffusion processes on Cu(100) Surface Science. 289: 68-74. DOI: 10.1016/0167-2584(93)90740-A |
0.328 |
|
| 1993 |
Nørskov JK, Jacobsen KW, Stoltze P, Hansen LB. Many-atom interactions in metals Surface Science. 283: 277-282. DOI: 10.1016/0039-6028(93)90992-S |
0.347 |
|
| 1993 |
Gundersen K, Hammer B, Jacobsen KW, Nørskov JK, Lin JS, Milman V. Chemisorption and vibration of hydrogen on Cu(111) Surface Science. 285: 27-30. DOI: 10.1016/0039-6028(93)90910-C |
0.303 |
|
| 1993 |
Hammer B, Jacobsen KW, Nørskov JK. Polarization and charge transfer during the dissociation of H2 on Al(110) Surface Science. 297: L68-L72. DOI: 10.1016/0039-6028(93)90007-7 |
0.312 |
|
| 1992 |
Hammer B, Jacobsen KW, Norskov JK. Dissociation path for H2 on Al(110). Physical Review Letters. 69: 1971-1974. PMID 10046363 DOI: 10.1103/Physrevlett.69.1971 |
0.327 |
|
| 1992 |
Chetty N, Stokbro K, Jacobsen KW, Norskov JK. Ab initio potential for solids. Physical Review. B, Condensed Matter. 46: 3798-3809. PMID 10004103 DOI: 10.1103/Physrevb.46.3798 |
0.325 |
|
| 1992 |
Christensen OB, Jacobsen KW. Theory of alkali-metal-induced reconstructions of fcc(100) surfaces. Physical Review. B, Condensed Matter. 45: 6893-6898. PMID 10000452 DOI: 10.1103/Physrevb.45.6893 |
0.304 |
|
| 1992 |
Zhigang X, Chakraborty B, Jacobsen KW, Norskov JK. An effective-medium theory approach to ordering in Cu-Au alloys Journal of Physics: Condensed Matter. 4: 7191-7202. DOI: 10.1088/0953-8984/4/35/005 |
0.322 |
|
| 1991 |
Christensen OB, Jacobsen KW, Norskov JK, Manninen M. Cu cluster shell structure at elevated temperatures. Physical Review Letters. 66: 2219-2222. PMID 10043427 DOI: 10.1103/Physrevlett.66.2219 |
0.303 |
|
| 1991 |
Chetty N, Jacobsen KW, Norskov JK. Optimized and transferable densities from first-principles local density calculations Journal of Physics: Condensed Matter. 3: 5437-5443. DOI: 10.1088/0953-8984/3/28/018 |
0.353 |
|
| 1990 |
Christensen OB, Stoltze P, Jacobsen KW, Nrskov JK. Effective-medium calculations for hydrogen in Ni, Pd, and Pt. Physical Review. B, Condensed Matter. 41: 12413-12423. PMID 9993713 DOI: 10.1103/Physrevb.41.12413 |
0.314 |
|
| 1989 |
Dorsey AT, Jacobsen KW, Levine ZH, Wilkins JW. Analytic approach to charge transfer during atom-surface scattering. Physical Review. B, Condensed Matter. 40: 3417-3420. PMID 9992297 DOI: 10.1103/Physrevb.40.3417 |
0.344 |
|
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