| Year |
Citation |
Score |
| 2023 |
Fischer M, Sajid A, Iles-Smith J, Hötger A, Miakota DI, Svendsen MK, Kastl C, Canulescu S, Xiao S, Wubs M, Thygesen KS, Holleitner AW, Stenger N. Combining experiments on luminescent centres in hexagonal boron nitride with the polaron model and methods towards the identification of their microscopic origin. Nanoscale. 15: 14215-14226. PMID 37594441 DOI: 10.1039/d3nr01511d |
0.625 |
|
| 2020 |
Taghizadeh A, Leffers U, Pedersen TG, Thygesen KS. A library of ab initio Raman spectra for automated identification of 2D materials. Nature Communications. 11: 3011. PMID 32541789 DOI: 10.1038/S41467-020-16529-6 |
0.341 |
|
| 2020 |
Zhao X, Song P, Wang C, Riis-Jensen AC, Fu W, Deng Y, Wan D, Kang L, Ning S, Dan J, Venkatesan T, Liu Z, Zhou W, Thygesen KS, Luo X, et al. Engineering covalently bonded 2D layered materials by self-intercalation. Nature. 581: 171-177. PMID 32405019 DOI: 10.1038/S41586-020-2241-9 |
0.345 |
|
| 2020 |
Vannucci L, Olsen T, Thygesen KS. Conductance of quantum spin Hall edge states from first principles: The critical role of magnetic impurities and inter-edge scattering Physical Review B. 101. DOI: 10.1103/Physrevb.101.155404 |
0.347 |
|
| 2020 |
Vannucci L, Petralanda U, Rasmussen A, Olsen T, Thygesen KS. Anisotropic properties of monolayer 2D materials: An overview from the C2DB database Journal of Applied Physics. 128: 105101. DOI: 10.1063/5.0021237 |
0.313 |
|
| 2020 |
Sajid A, Thygesen KS, Reimers JR, Ford MJ. Edge effects on optically detected magnetic resonance of vacancy defects in hexagonal boron nitride Communications Physics. 3. DOI: 10.1038/S42005-020-00416-Z |
0.318 |
|
| 2020 |
Gjerding MN, Cavalcante LSR, Chaves A, Thygesen KS. Efficient Ab Initio Modeling of Dielectric Screening in 2D van der Waals Materials: Including Phonons, Substrates, and Doping The Journal of Physical Chemistry C. 124: 11609-11616. DOI: 10.1021/Acs.Jpcc.0C01635 |
0.355 |
|
| 2020 |
Riis-Jensen AC, Manti S, Thygesen KS. Engineering Atomically Sharp Potential Steps and Band Alignment at Solid Interfaces using 2D Janus Layers The Journal of Physical Chemistry C. 124: 9572-9580. DOI: 10.1021/Acs.Jpcc.0C01286 |
0.331 |
|
| 2019 |
Riis-Jensen AC, Deilmann T, Olsen T, Thygesen KS. Classifying the Electronic and Optical Properties of Janus Monolayers. Acs Nano. PMID 31613091 DOI: 10.1021/Acsnano.9B06698 |
0.444 |
|
| 2019 |
Mesta M, Chang JH, Shil S, Thygesen KS, García-Lastra JM. A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and Tight-Binding Method. The Journal of Physical Chemistry. A. PMID 31117588 DOI: 10.1021/Acs.Jpca.9B02391 |
0.331 |
|
| 2019 |
Olsen T, Andersen E, Okugawa T, Torelli D, Deilmann T, Thygesen KS. Discovering two-dimensional topological insulators from high-throughput computations Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.024005 |
0.364 |
|
| 2019 |
Wedel KO, Mortensen NA, Thygesen KS, Wubs M. Edge-dependent reflection and inherited fine structure of higher-order plasmons in graphene nanoribbons Physical Review B. 99. DOI: 10.1103/Physrevb.99.045411 |
0.755 |
|
| 2019 |
Deilmann T, Thygesen KS. Important role of screening the electron-hole exchange interaction for the optical properties of molecules near metal surfaces Physical Review B. 99. DOI: 10.1103/Physrevb.99.045133 |
0.343 |
|
| 2019 |
Olsen T, Patrick CE, Bates JE, Ruzsinszky A, Thygesen KS. Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies Npj Computational Materials. 5. DOI: 10.1038/S41524-019-0242-8 |
0.361 |
|
| 2019 |
Cavalcante LSR, Gjerding MN, Chaves A, Thygesen KS. Enhancing and Controlling Plasmons in Janus MoSSe–Graphene Based van der Waals Heterostructures The Journal of Physical Chemistry C. 123: 16373-16379. DOI: 10.1021/Acs.Jpcc.9B04000 |
0.42 |
|
| 2019 |
Tygesen AS, Pandey M, Vegge T, Thygesen KS, García-Lastra JM. Role of Long-Range Dispersion Forces in Modeling of MXenes as Battery Electrode Materials The Journal of Physical Chemistry C. 123: 4064-4071. DOI: 10.1021/Acs.Jpcc.8B11663 |
0.319 |
|
| 2018 |
Palsgaard M, Gunst T, Markussen T, Thygesen KS, Brandbyge M. Stacked Janus Device Concepts: Abrupt pn-Junctions and Cross-Plane Channels. Nano Letters. PMID 30339398 DOI: 10.1021/Acs.Nanolett.8B03474 |
0.394 |
|
| 2018 |
Schmidt P, Vialla F, Latini S, Massicotte M, Tielrooij KJ, Mastel S, Navickaite G, Danovich M, Ruiz-Tijerina DA, Yelgel C, Fal'ko V, Thygesen KS, Hillenbrand R, Koppens FHL. Nano-imaging of intersubband transitions in van der Waals quantum wells. Nature Nanotechnology. PMID 30150633 DOI: 10.1038/S41565-018-0233-9 |
0.324 |
|
| 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 |
0.529 |
|
| 2018 |
Massicotte M, Vialla F, Schmidt P, Lundeberg MB, Latini S, Haastrup S, Danovich M, Davydovskaya D, Watanabe K, Taniguchi T, Fal'ko VI, Thygesen KS, Pedersen TG, Koppens FHL. Dissociation of two-dimensional excitons in monolayer WSe. Nature Communications. 9: 1633. PMID 29691376 DOI: 10.1038/S41467-018-03864-Y |
0.353 |
|
| 2018 |
Arnarson L, Schmidt PS, Pandey M, Bagger A, Thygesen KS, Stephens IEL, Rossmeisl J. Fundamental limitation of electrocatalytic methane conversion to methanol. Physical Chemistry Chemical Physics : Pccp. PMID 29629464 DOI: 10.1039/C8Cp01476K |
0.32 |
|
| 2018 |
Hage FS, Hardcastle TP, Gjerding MN, Kepaptsoglou DM, Seabourne CR, Winther KT, Zan R, Amani JA, Hofsaess HC, Bangert U, Thygesen KS, Ramasse QM. Local Plasmon Engineering in Doped Graphene. Acs Nano. 12: 1837-1848. PMID 29369611 DOI: 10.1021/Acsnano.7B08650 |
0.429 |
|
| 2018 |
Wedel KO, Mortensen NA, Thygesen KS, Wubs M. Emergent scale invariance of nonclassical plasmons in graphene nanoribbons Physical Review B. 98. DOI: 10.1103/Physrevb.98.155412 |
0.722 |
|
| 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 |
0.568 |
|
| 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 |
0.539 |
|
| 2018 |
Deilmann T, Thygesen KS. Interlayer Excitons with Large Optical Amplitudes in Layered van der Waals Materials Nano Letters. 18: 2984-2989. DOI: 10.1021/Acs.Nanolett.8B00438 |
0.354 |
|
| 2018 |
Deilmann T, Thygesen KS. Interlayer Trions in the MoS2/WS2 van der Waals Heterostructure Nano Letters. 18: 1460-1465. DOI: 10.1021/Acs.Nanolett.7B05224 |
0.353 |
|
| 2018 |
Riis-Jensen AC, Pandey M, Thygesen KS. Efficient Charge Separation in 2D Janus van der Waals Structures with Built-in Electric Fields and Intrinsic p–n Doping The Journal of Physical Chemistry C. 122: 24520-24526. DOI: 10.1021/Acs.Jpcc.8B05792 |
0.371 |
|
| 2018 |
Schmidt PS, Thygesen KS. Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory The Journal of Physical Chemistry C. 122: 4381-4390. DOI: 10.1021/Acs.Jpcc.7B12258 |
0.348 |
|
| 2018 |
Hage FS, Kepaptsoglou DM, Hardcastle TP, Gjerding MN, Winther KT, Amani JA, Hofsaess HC, Thygesen KS, Ramasse QM. Localized Plasmon Response Engineering in B- and N-Doped Graphene Microscopy and Microanalysis. 24: 1580-1581. DOI: 10.1017/S1431927618008383 |
0.323 |
|
| 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 |
0.538 |
|
| 2017 |
Gjerding MN, Petersen R, Pedersen TG, Mortensen NA, Thygesen KS. Layered van der Waals crystals with hyperbolic light dispersion Nature Communications. 8: 320-320. PMID 28831045 DOI: 10.1038/S41467-017-00412-Y |
0.383 |
|
| 2017 |
Gjerding MN, Pandey M, Thygesen KS. Band structure engineered layered metals for low-loss plasmonics. Nature Communications. 8: 15133. PMID 28436432 DOI: 10.1038/Ncomms15133 |
0.349 |
|
| 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, ... ... Thygesen K, 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 |
0.536 |
|
| 2017 |
Latini S, Winther KT, Olsen T, Thygesen KS. Interlayer Excitons and Band Alignment in MoS/hBN/WSe van der Waals Heterostructures. Nano Letters. 17: 938-945. PMID 28026961 DOI: 10.1021/Acs.Nanolett.6B04275 |
0.416 |
|
| 2017 |
Schmidt PS, Patrick CE, Thygesen KS. Simple vertex correction improves
GW
band energies of bulk and two-dimensional crystals Physical Review B. 96. DOI: 10.1103/Physrevb.96.205206 |
0.349 |
|
| 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 |
0.532 |
|
| 2017 |
Hinsche NF, Ngankeu AS, Guilloy K, Mahatha SK, Grubišić Čabo A, Bianchi M, Dendzik M, Sanders CE, Miwa JA, Bana H, Travaglia E, Lacovig P, Bignardi L, Larciprete R, Baraldi A, ... ... Thygesen KS, et al. Spin-dependent electron-phonon coupling in the valence band of single-layer
WS2 Physical Review B. 96. DOI: 10.1103/Physrevb.96.121402 |
0.317 |
|
| 2017 |
Hinsche NF, Thygesen KS. Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS
2 2d Materials. 5: 015009. DOI: 10.1088/2053-1583/Aa8E6C |
0.411 |
|
| 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 |
0.529 |
|
| 2017 |
Nerl HC, Winther KT, Hage FS, Thygesen KS, Houben L, Backes C, Coleman JN, Ramasse QM, Nicolosi V. Probing the local nature of excitons and plasmons in few-layer MoS2 Npj 2d Materials and Applications. 1. DOI: 10.1038/S41699-017-0003-9 |
0.379 |
|
| 2017 |
Settnes M, Saavedra JRM, Thygesen KS, Jauho A, García de Abajo FJ, Mortensen NA. Strong Plasmon-Phonon Splitting and Hybridization in 2D Materials Revealed through a Self-Energy Approach Acs Photonics. 4: 2908-2915. DOI: 10.1021/Acsphotonics.7B00928 |
0.589 |
|
| 2017 |
Pandey M, Thygesen KS. Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study The Journal of Physical Chemistry C. 121: 13593-13598. DOI: 10.1021/Acs.Jpcc.7B05270 |
0.368 |
|
| 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 |
0.587 |
|
| 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 |
0.57 |
|
| 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 |
0.568 |
|
| 2016 |
Olsen T, Latini S, Rasmussen F, Thygesen KS. Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials. Physical Review Letters. 116: 056401. PMID 26894722 DOI: 10.1103/Physrevlett.116.056401 |
0.329 |
|
| 2016 |
Rasmussen FA, Schmidt PS, Winther KT, Thygesen KS. Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps ofMoS2, h-BN, and phosphorene Physical Review B. 94. DOI: 10.1103/Physrevb.94.155406 |
0.332 |
|
| 2016 |
Patrick CE, Thygesen KS. Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO Physical Review B. 93. DOI: 10.1103/Physrevb.93.035133 |
0.381 |
|
| 2016 |
Pedersen TG, Latini S, Thygesen KS, Mera H, Nikolić BK. Exciton ionization in multilayer transition-metal dichalcogenides New Journal of Physics. 18: 073043. DOI: 10.1088/1367-2630/18/7/073043 |
0.332 |
|
| 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 |
|
| 2016 |
Hansen MH, Jin C, Thygesen KS, Rossmeisl J. Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale Journal of Physical Chemistry C. 120: 13485-13491. DOI: 10.1021/Acs.Jpcc.6B00721 |
0.349 |
|
| 2015 |
Ørnsø KB, Garcia-Lastra JM, De La Torre G, Himpsel FJ, Rubio A, Thygesen KS. Design of two-photon molecular tandem architectures for solar cells by ab initio theory. Chemical Science. 6: 3018-3025. PMID 29142685 DOI: 10.1039/C4Sc03835E |
0.34 |
|
| 2015 |
Huang C, Chen S, Baruël Ørnsø K, Reber D, Baghernejad M, Fu Y, Wandlowski T, Decurtins S, Hong W, Thygesen KS, Liu SX. Controlling Electrical Conductance through a π-Conjugated Cruciform Molecule by Selective Anchoring to Gold Electrodes. Angewandte Chemie (International Ed. in English). PMID 26444184 DOI: 10.1002/Anie.201506026 |
0.331 |
|
| 2015 |
Patrick CE, Thygesen KS. Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels. The Journal of Chemical Physics. 143: 102802. PMID 26373995 DOI: 10.1063/1.4919236 |
0.398 |
|
| 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 |
0.532 |
|
| 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 |
0.553 |
|
| 2015 |
Andersen K, Latini S, Thygesen KS. Dielectric Genome of van der Waals Heterostructures. Nano Letters. 15: 4616-21. PMID 26047386 DOI: 10.1021/Acs.Nanolett.5B01251 |
0.413 |
|
| 2015 |
Wang W, Christensen T, Jauho AP, Thygesen KS, Wubs M, Mortensen NA. Plasmonic eigenmodes in individual and bow-tie graphene nanotriangles. Scientific Reports. 5: 9535. PMID 25856506 DOI: 10.1038/Srep09535 |
0.741 |
|
| 2015 |
Brooke RJ, Jin C, Szumski DS, Nichols RJ, Mao BW, Thygesen KS, Schwarzacher W. Single-molecule electrochemical transistor utilizing a nickel-pyridyl spinterface. Nano Letters. 15: 275-80. PMID 25456978 DOI: 10.1021/Nl503518Q |
0.333 |
|
| 2015 |
Latini S, Olsen T, Thygesen KS. Excitons in van der Waals heterostructures: The important role of dielectric screening Physical Review B. 92. DOI: 10.1103/Physrevb.92.245123 |
0.342 |
|
| 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 |
0.577 |
|
| 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 |
0.56 |
|
| 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 |
0.502 |
|
| 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 |
0.555 |
|
| 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 |
0.539 |
|
| 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 |
0.473 |
|
| 2015 |
Jin C, Rasmussen FA, Thygesen KS. Tuning the Schottky Barrier at the Graphene/MoS2 Interface by Electron Doping: Density Functional Theory and Many-Body Calculations The Journal of Physical Chemistry C. 119: 19928-19933. DOI: 10.1021/Acs.Jpcc.5B05580 |
0.446 |
|
| 2015 |
Rasmussen FA, Thygesen KS. Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides The Journal of Physical Chemistry C. 119: 13169-13183. DOI: 10.1021/Acs.Jpcc.5B02950 |
0.413 |
|
| 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 |
0.529 |
|
| 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 |
0.571 |
|
| 2014 |
Baghernejad M, Zhao X, Baruël Ørnsø K, Füeg M, Moreno-García P, Rudnev AV, Kaliginedi V, Vesztergom S, Huang C, Hong W, Broekmann P, Wandlowski T, Thygesen KS, Bryce MR. Electrochemical control of single-molecule conductance by Fermi-level tuning and conjugation switching. Journal of the American Chemical Society. 136: 17922-5. PMID 25494539 DOI: 10.1021/Ja510335Z |
0.355 |
|
| 2014 |
Ørnsø KB, Pedersen CS, Garcia-Lastra JM, Thygesen KS. Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations. Physical Chemistry Chemical Physics : Pccp. 16: 16246-54. PMID 24972146 DOI: 10.1039/C4Cp01289E |
0.365 |
|
| 2014 |
Olsen T, Thygesen KS. Static correlation beyond the random phase approximation: dissociating H2 with the Bethe-Salpeter equation and time-dependent GW. The Journal of Chemical Physics. 140: 164116. PMID 24784262 DOI: 10.1063/1.4871875 |
0.337 |
|
| 2014 |
Valkenier H, Guédon CM, Markussen T, Thygesen KS, van der Molen SJ, Hummelen JC. Cross-conjugation and quantum interference: a general correlation? Physical Chemistry Chemical Physics : Pccp. 16: 653-62. PMID 24270575 DOI: 10.1039/C3Cp53866D |
0.32 |
|
| 2014 |
Olsen T, Thygesen KS. Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory Physical Review Letters. 112. DOI: 10.1103/Physrevlett.112.203001 |
0.409 |
|
| 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 |
0.619 |
|
| 2014 |
Jin C, Markussen T, Thygesen KS. Simultaneous description of conductance and thermopower in single-molecule junctions from many-body ab initio calculations Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.075115 |
0.409 |
|
| 2014 |
Jin C, Thygesen KS. Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment Physical Review B. 89. DOI: 10.1103/Physrevb.89.041102 |
0.329 |
|
| 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 |
0.568 |
|
| 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 |
0.556 |
|
| 2013 |
Jin C, Strange M, Markussen T, Solomon GC, Thygesen KS. Energy level alignment and quantum conductance of functionalized metal-molecule junctions: density functional theory versus GW calculations. The Journal of Chemical Physics. 139: 184307. PMID 24320274 DOI: 10.1063/1.4829520 |
0.39 |
|
| 2013 |
Ornsø KB, Garcia-Lastra JM, Thygesen KS. Computational screening of functionalized zinc porphyrins for dye sensitized solar cells. Physical Chemistry Chemical Physics : Pccp. 15: 19478-86. PMID 24129651 DOI: 10.1039/C3Cp54050B |
0.315 |
|
| 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 |
0.544 |
|
| 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 |
0.482 |
|
| 2013 |
Hüser F, Olsen T, Thygesen KS. How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2 Physical Review B. 88. DOI: 10.1103/Physrevb.88.245309 |
0.36 |
|
| 2013 |
Andersen K, Thygesen KS. Plasmons in metallic monolayer and bilayer transition metal dichalcogenides Physical Review B. 88. DOI: 10.1103/Physrevb.88.155128 |
0.373 |
|
| 2013 |
Olsen T, Thygesen KS. Beyond the random phase approximation: Improved description of short-range correlation by a renormalized adiabatic local density approximation Physical Review B. 88. DOI: 10.1103/Physrevb.88.115131 |
0.404 |
|
| 2013 |
Andersen K, Jensen KL, Mortensen NA, Thygesen KS. Visualizing hybridized quantum plasmons in coupled nanowires: From classical to tunneling regime Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.235433 |
0.536 |
|
| 2013 |
Kaasbjerg K, Thygesen KS, Jauho AP. Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2 from first principles Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.235312 |
0.321 |
|
| 2013 |
Hüser F, Olsen T, Thygesen KS. Quasiparticle GW calculations for solids, molecules, and two-dimensional materials Physical Review B. 87. DOI: 10.1103/Physrevb.87.235132 |
0.425 |
|
| 2013 |
Olsen T, Thygesen KS. Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding Physical Review B. 87. DOI: 10.1103/Physrevb.87.075111 |
0.382 |
|
| 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 |
0.575 |
|
| 2013 |
Garcia-Lastra JM, Myrdal JSG, Christensen R, Thygesen KS, Vegge T. DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries The Journal of Physical Chemistry C. 117: 5568-5577. DOI: 10.1021/Jp3107809 |
0.347 |
|
| 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 |
0.575 |
|
| 2013 |
Björketun ME, Zeng Z, Ahmed R, Tripkovic V, Thygesen KS, Rossmeisl J. Avoiding pitfalls in the modeling of electrochemical interfaces Chemical Physics Letters. 555: 145-148. DOI: 10.1016/J.Cplett.2012.11.025 |
0.4 |
|
| 2013 |
Markussen T, Jin C, Thygesen KS. Quantitatively accurate calculations of conductance and thermopower of molecular junctions Physica Status Solidi (B) Basic Research. 250: 2394-2402. DOI: 10.1002/Pssb.201349217 |
0.381 |
|
| 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 |
0.55 |
|
| 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 |
0.591 |
|
| 2012 |
Strange M, Thygesen KS. Image-charge-induced localization of molecular orbitals at metal-molecule interfaces: Self-consistentGWcalculations Physical Review B. 86. DOI: 10.1103/Physrevb.86.195121 |
0.387 |
|
| 2012 |
Olsen T, Thygesen KS. Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation Physical Review B. 86. DOI: 10.1103/Physrevb.86.081103 |
0.353 |
|
| 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 |
0.624 |
|
| 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 |
0.579 |
|
| 2012 |
Saha KK, Blom A, Thygesen KS, Nikolić BK. Magnetoresistance and negative differential resistance in Ni/graphene/Ni vertical heterostructures driven by finite bias voltage: A first-principles study Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.184426 |
0.312 |
|
| 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 |
0.579 |
|
| 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 |
0.573 |
|
| 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 |
0.501 |
|
| 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 |
0.547 |
|
| 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 |
0.577 |
|
| 2012 |
Nikolić BK, Saha KK, Markussen T, Thygesen KS. First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes Journal of Computational Electronics. 11: 78-92. DOI: 10.1007/S10825-012-0386-Y |
0.398 |
|
| 2011 |
Strange M, Thygesen KS. Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions. Beilstein Journal of Nanotechnology. 2: 746-54. PMID 22259757 DOI: 10.3762/Bjnano.2.82 |
0.409 |
|
| 2011 |
Olsen T, Yan J, Mortensen JJ, Thygesen KS. Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation. Physical Review Letters. 107: 156401. PMID 22107307 DOI: 10.1103/Physrevlett.107.156401 |
0.388 |
|
| 2011 |
Markussen T, Settnes M, Thygesen KS. Robust conductance of dumbbell molecular junctions with fullerene anchoring groups. The Journal of Chemical Physics. 135: 144104. PMID 22010695 DOI: 10.1063/1.3646510 |
0.395 |
|
| 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 |
0.576 |
|
| 2011 |
Markussen T, Stadler R, Thygesen KS. Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules. Physical Chemistry Chemical Physics : Pccp. 13: 14311-7. PMID 21709924 DOI: 10.1039/C1Cp20924H |
0.355 |
|
| 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 |
0.619 |
|
| 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 |
0.563 |
|
| 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 |
0.561 |
|
| 2011 |
Saha KK, Markussen T, Thygesen KS, Nikolić BK. Multiterminal single-molecule-graphene-nanoribbon junctions with the thermoelectric figure of merit optimized via evanescent mode transport and gate voltage Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.041412 |
0.402 |
|
| 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 |
0.603 |
|
| 2011 |
Strange M, Rostgaard C, Häkkinen H, Thygesen KS. Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions Physical Review B. 83. DOI: 10.1103/Physrevb.83.115108 |
0.31 |
|
| 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 |
0.575 |
|
| 2011 |
Chen J, Hummelshøj JS, Thygesen KS, Myrdal JSG, Nørskov JK, Vegge T. The role of transition metal interfaces on the electronic transport in lithium-air batteries Catalysis Today. 165: 2-9. DOI: 10.1016/J.Cattod.2010.12.022 |
0.405 |
|
| 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 |
0.547 |
|
| 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, ... ... Thygesen KS, 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 |
0.59 |
|
| 2010 |
Markussen T, Stadler R, Thygesen KS. The relation between structure and quantum interference in single molecule junctions. Nano Letters. 10: 4260-5. PMID 20879779 DOI: 10.1021/Nl101688A |
0.344 |
|
| 2010 |
Markussen T, Schiötz J, Thygesen KS. Electrochemical control of quantum interference in anthraquinone-based molecular switches. The Journal of Chemical Physics. 132: 224104. PMID 20550387 DOI: 10.1063/1.3451265 |
0.338 |
|
| 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 |
0.521 |
|
| 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 |
0.598 |
|
| 2010 |
Chen J, Markussen T, Thygesen KS. Quantifying transition voltage spectroscopy of molecular junctions: Ab initio calculations Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.121412 |
0.328 |
|
| 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 |
0.565 |
|
| 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 |
0.581 |
|
| 2010 |
Kaasbjerg K, Thygesen KS. Benchmarking GW against exact diagonalization for semiempirical models Physical Review B. 81. DOI: 10.1103/Physrevb.81.085102 |
0.354 |
|
| 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 |
0.607 |
|
| 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 |
0.553 |
|
| 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 |
0.508 |
|
| 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, ... ... Thygesen KS, 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 |
0.55 |
|
| 2009 |
Thygesen KS, Rubio A. Renormalization of molecular quasiparticle levels at metal-molecule interfaces: trends across binding regimes. Physical Review Letters. 102: 046802. PMID 19257455 DOI: 10.1103/Physrevlett.102.046802 |
0.362 |
|
| 2009 |
Garcia-Lastra JM, Rostgaard C, Rubio A, Thygesen KS. Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces Physical Review B. 80. DOI: 10.1103/Physrevb.80.245427 |
0.418 |
|
| 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 |
0.566 |
|
| 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 |
0.569 |
|
| 2009 |
Mowbray DJ, Morgan C, Thygesen KS. Influence ofO2andN2on the conductivity of carbon nanotube networks Physical Review B. 79. DOI: 10.1103/Physrevb.79.195431 |
0.31 |
|
| 2009 |
Peng G, Strange M, Thygesen KS, Mavrikakis M. Conductance of conjugated molecular wires: Length dependence, anchoring groups, and band alignment Journal of Physical Chemistry C. 113: 20967-20973. DOI: 10.1021/Jp9084603 |
0.324 |
|
| 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 |
0.602 |
|
| 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 |
0.584 |
|
| 2008 |
García-Lastra JM, Thygesen KS, Strange M, Rubio A. Conductance of sidewall-functionalized carbon nanotubes: universal dependence on adsorption sites. Physical Review Letters. 101: 236806. PMID 19113580 DOI: 10.1103/Physrevlett.101.236806 |
0.303 |
|
| 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 |
0.554 |
|
| 2008 |
Thygesen KS. Impact of exchange-correlation effects on the IV characteristics of a molecular junction. Physical Review Letters. 100: 166804. PMID 18518234 DOI: 10.1103/Physrevlett.100.166804 |
0.357 |
|
| 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 |
0.578 |
|
| 2008 |
Mowbray DJ, Jones G, Thygesen KS. Influence of functional groups on charge transport in molecular junctions. The Journal of Chemical Physics. 128: 111103. PMID 18361547 DOI: 10.1063/1.2894544 |
0.348 |
|
| 2008 |
Thygesen KS, Rubio A. ConservingGWscheme for nonequilibrium quantum transport in molecular contacts Physical Review B. 77. DOI: 10.1103/Physrevb.77.115333 |
0.364 |
|
| 2007 |
Thygesen KS, Rubio A. Nonequilibrium GW approach to quantum transport in nano-scale contacts. The Journal of Chemical Physics. 126: 091101. PMID 17362093 DOI: 10.1063/1.2565690 |
0.36 |
|
| 2006 |
Thygesen KS. Electron transport through an interacting region: The case of a nonorthogonal basis set Physical Review B. 73. DOI: 10.1103/Physrevb.73.035309 |
0.311 |
|
| 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 |
0.541 |
|
| 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 |
0.567 |
|
| 2005 |
Thygesen KS, Hansen LB, Jacobsen KW. Partly occupied Wannier functions. Physical Review Letters. 94: 026405. PMID 15698204 DOI: 10.1103/Physrevlett.94.026405 |
0.571 |
|
| 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 |
0.583 |
|
| 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 |
0.542 |
|
| 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 |
0.524 |
|
| 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 |
0.5 |
|
| 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 |
0.599 |
|
| 2005 |
Thygesen KS, Jacobsen KW. Molecular transport calculations with Wannier functions Chemical Physics. 319: 111-125. DOI: 10.1016/J.Chemphys.2005.05.032 |
0.612 |
|
| 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 |
0.566 |
|
| 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 |
0.597 |
|
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