| Year |
Citation |
Score |
| 2024 |
Mortensen JJ, Larsen AH, Kuisma M, Ivanov AV, Taghizadeh A, Peterson A, Haldar A, Dohn AO, Schäfer C, Jónsson EÖ, Hermes ED, Nilsson FA, Kastlunger G, Levi G, Jónsson H, et al. GPAW: An open Python package for electronic structure calculations. The Journal of Chemical Physics. 160. PMID 38450733 DOI: 10.1063/5.0182685 |
0.802 |
|
| 2023 |
Schmerwitz YLA, Ásgeirsson V, Jónsson H. Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface. Journal of Chemical Theory and Computation. 20: 155-163. PMID 38154117 DOI: 10.1021/acs.jctc.3c01111 |
0.804 |
|
| 2023 |
Sigurdarson AE, Schmerwitz YLA, Tveiten DKV, Levi G, Jónsson H. Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction. The Journal of Chemical Physics. 159. PMID 38047508 DOI: 10.1063/5.0179271 |
0.7 |
|
| 2023 |
Schmerwitz YLA, Levi G, Jónsson H. Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following. Journal of Chemical Theory and Computation. PMID 37283439 DOI: 10.1021/acs.jctc.3c00178 |
0.694 |
|
| 2022 |
Rasti S, Jónsson EÖ, Jónsson H, Meyer J. New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials. The Journal of Physical Chemistry Letters. 13: 11831-11836. PMID 36520035 DOI: 10.1021/acs.jpclett.2c03212 |
0.751 |
|
| 2022 |
Jónsson EÖ, Rasti S, Galynska M, Meyer J, Jónsson H. Transferable Potential Function for Flexible HO Molecules Based on the Single-Center Multipole Expansion. Journal of Chemical Theory and Computation. PMID 36395502 DOI: 10.1021/acs.jctc.2c00598 |
0.772 |
|
| 2022 |
Myneni H, Jónsson EÖ, Jónsson H, Dohn AO. Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole Expansion. The Journal of Physical Chemistry. B. 126: 9339-9348. PMID 36343220 DOI: 10.1021/acs.jpcb.2c04255 |
0.817 |
|
| 2022 |
Schmerwitz YLA, Ivanov AV, Jónsson EÖ, Jónsson H, Levi G. Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting. The Journal of Physical Chemistry Letters. 13: 3990-3999. PMID 35481754 DOI: 10.1021/acs.jpclett.2c00741 |
0.83 |
|
| 2021 |
Li Z, Lyu M, Jónsson H, Rose-Petruck C. Observation of Electric-Field-Induced Liberation of Guest Molecules from Clathrate Hydrate. The Journal of Physical Chemistry Letters. 10410-10416. PMID 34672575 DOI: 10.1021/acs.jpclett.1c02742 |
0.635 |
|
| 2021 |
Kirchhoff B, Ivanov A, Skúlason E, Jacob T, Fantauzzi D, Jónsson H. Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped Graphene. Journal of Chemical Theory and Computation. PMID 34550689 DOI: 10.1021/acs.jctc.1c00377 |
0.804 |
|
| 2021 |
Kirchhoff B, Jónsson EÖ, Dohn AO, Jacob T, Jónsson H. Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations. Journal of Chemical Theory and Computation. PMID 34460258 DOI: 10.1021/acs.jctc.1c00522 |
0.77 |
|
| 2021 |
Ásgeirsson V, Birgisson BO, Bjornsson R, Becker U, Neese F, Riplinger C, Jónsson H. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation. PMID 34275279 DOI: 10.1021/acs.jctc.1c00462 |
0.798 |
|
| 2021 |
Ivanov AV, Levi G, Jónsson EÖ, Jónsson H. Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set. Journal of Chemical Theory and Computation. PMID 34227810 DOI: 10.1021/acs.jctc.1c00157 |
0.814 |
|
| 2021 |
Ivanov AV, Ghosh TK, Jónsson EÖ, Jónsson H. Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied. The Journal of Physical Chemistry Letters. 4240-4246. PMID 33900768 DOI: 10.1021/acs.jpclett.1c00364 |
0.82 |
|
| 2021 |
Gałyńska M, Ásgeirsson V, Jónsson H, Bjornsson R. Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy. The Journal of Physical Chemistry Letters. 12: 1250-1255. PMID 33497225 DOI: 10.1021/acs.jpclett.0c03651 |
0.813 |
|
| 2020 |
Levi G, Ivanov AV, Jónsson H. Variational Density Functional Calculations of Excited States via Direct Optimization. Journal of Chemical Theory and Computation. PMID 33064484 DOI: 10.1021/acs.jctc.0c00597 |
0.773 |
|
| 2020 |
Levi G, Ivanov AV, Jónsson H. Variational calculations of excited states direct optimization of the orbitals in DFT. Faraday Discussions. PMID 32935688 DOI: 10.1039/D0Fd00064G |
0.786 |
|
| 2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.771 |
|
| 2020 |
Ivanov AV, Dagbjartsson D, Tranchida J, Uzdin VM, Jónsson H. Efficient Optimization Method for Finding Minimum Energy Paths of Magnetic Transitions. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32316000 DOI: 10.1088/1361-648X/Ab8B9C |
0.646 |
|
| 2020 |
Ivanov A, Bessarab P, Jónsson H, Uzdin V. Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson model Nanosystems: Physics, Chemistry, Mathematics. 11: 65-77. DOI: 10.17586/2220-8054-2020-11-1-65-77 |
0.691 |
|
| 2020 |
Pedersen A, Pizzagalli L, Jónsson H. Atomic and electronic structures of a vacancy in amorphous silicon Physical Review B. 101: 54204. DOI: 10.1103/Physrevb.101.054204 |
0.379 |
|
| 2020 |
Vlasov SM, Bessarab PF, Lobanov IS, Potkina MN, Uzdin VM, Jónsson H. Magnetic skyrmion annihilation by quantum mechanical tunneling New Journal of Physics. 22: 083013. DOI: 10.1088/1367-2630/Ab9F6D |
0.68 |
|
| 2020 |
Kirchhoff B, Braunwarth L, Jung C, Jónsson H, Fantauzzi D, Jacob T. Cuboctahedral Platinum Nanoparticles: Simulations of the Oxidation and Degradation of Platinum Electrocatalysts (Small 5/2020) Small. 16: 2070027. DOI: 10.1002/Smll.202070027 |
0.75 |
|
| 2019 |
Kirchhoff B, Braunwarth L, Jung C, Jónsson H, Fantauzzi D, Jacob T. Simulations of the Oxidation and Degradation of Platinum Electrocatalysts. Small (Weinheim An Der Bergstrasse, Germany). e1905159. PMID 31880069 DOI: 10.1002/Smll.201905159 |
0.779 |
|
| 2019 |
Levi G, Biasin E, Dohn AO, Jónsson H. On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer. Physical Chemistry Chemical Physics : Pccp. PMID 31833490 DOI: 10.1039/C9Cp06086C |
0.789 |
|
| 2019 |
Koistinen OP, Ásgeirsson V, Vehtari A, Jonsson H. Minimum mode saddle point searches using Gaussian process regression with inverse-distance covariance function. Journal of Chemical Theory and Computation. PMID 31801018 DOI: 10.1021/Acs.Jctc.9B01038 |
0.811 |
|
| 2019 |
Dohn AO, Jónsson EÖ, Jonsson H. Polarizable Embedding with a Transferable HO Potential Function II: Application to (HO) Clusters & Liquid Water. Journal of Chemical Theory and Computation. PMID 31692344 DOI: 10.1021/Acs.Jctc.9B00778 |
0.804 |
|
| 2019 |
Jónsson EÖ, Dohn AO, Jonsson H. Polarizable Embedding with a Transferable HO Potential Function I: Formulation & Tests on Dimer. Journal of Chemical Theory and Computation. PMID 31689104 DOI: 10.1021/Acs.Jctc.9B00777 |
0.811 |
|
| 2019 |
Koistinen OP, Ásgeirsson V, Vehtari A, Jonsson H. Nudged elastic band calculations accelerated with Gaussian process regression based on inverse inter-atomic distances. Journal of Chemical Theory and Computation. PMID 31638795 DOI: 10.1021/Acs.Jctc.9B00692 |
0.817 |
|
| 2019 |
Kolb MJ, Garden AL, Badan C, Garrido Torres JA, Skúlason E, Juurlink LBF, Jónsson H, Koper MTM. Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations. Physical Chemistry Chemical Physics : Pccp. PMID 31339149 DOI: 10.1039/C9Cp02330E |
0.337 |
|
| 2019 |
Mathiesen NR, Jonsson H, Vegge T, García-Lastra JM. R-NEB: Accelerated nudged elastic band calculations by use of reflection symmetry. Journal of Chemical Theory and Computation. PMID 30892887 DOI: 10.1021/Acs.Jctc.8B01229 |
0.411 |
|
| 2019 |
Geng M, Jónsson H. Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure. Physical Chemistry Chemical Physics : Pccp. 21: 1009-1013. PMID 30525142 DOI: 10.1039/C8Cp06702C |
0.686 |
|
| 2019 |
Mills G, Jónsson H. Quantum and thermal effects in H2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems. Physical Review Letters. 72: 1124-1127. PMID 10056623 DOI: 10.1103/Physrevlett.72.1124 |
0.353 |
|
| 2019 |
Müller GP, Sallermann M, Schürhoff D, Hoffmann M, Blügel S, Kiselev NS, Mavros S, Jónsson H, Dißelkamp C. Spirit : Multifunctional framework for atomistic spin simulations Physical Review B. 99: 224414. DOI: 10.1103/Physrevb.99.224414 |
0.384 |
|
| 2019 |
Van den Bossche M, Skúlason E, Rose-Petruck C, Jónsson H. Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt The Journal of Physical Chemistry C. 123: 4116-4124. DOI: 10.1021/Acs.Jpcc.8B10046 |
0.688 |
|
| 2019 |
Maras E, Saito M, Inoue K, Jónsson H, Ikuhara Y, McKenna KP. Determination of the structure and properties of an edge dislocation in rutile TiO2 Acta Materialia. 163: 199-207. DOI: 10.1016/J.Actamat.2018.10.015 |
0.345 |
|
| 2018 |
Cheng X, Jónsson E, Jónsson H, Weber PM. Reply to: "The diamine cation is not a chemical example where density functional theory fails". Nature Communications. 9: 5348. PMID 30559404 DOI: 10.1038/S41467-018-07683-Z |
0.753 |
|
| 2018 |
Müller GP, Bessarab PF, Vlasov SM, Lux F, Kiselev NS, Blügel S, Uzdin VM, Jónsson H. Duplication, Collapse, and Escape of Magnetic Skyrmions Revealed Using a Systematic Saddle Point Search Method. Physical Review Letters. 121: 197202. PMID 30468610 DOI: 10.1103/Physrevlett.121.197202 |
0.728 |
|
| 2018 |
Ásgeirsson V, Arnaldsson A, Jónsson H. Efficient evaluation of atom tunneling combined with electronic structure calculations. The Journal of Chemical Physics. 148: 102334. PMID 29544281 DOI: 10.1063/1.5007180 |
0.823 |
|
| 2018 |
Garden AL, Pedersen A, Jónsson H. Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifs. Nanoscale. PMID 29488526 DOI: 10.1039/C7Nr09440J |
0.308 |
|
| 2018 |
Bessarab PF, Müller GP, Lobanov IS, Rybakov FN, Kiselev NS, Jónsson H, Uzdin VM, Blügel S, Bergqvist L, Delin A. Lifetime of racetrack skyrmions. Scientific Reports. 8: 3433. PMID 29467438 DOI: 10.1038/S41598-018-21623-3 |
0.731 |
|
| 2018 |
Arnalds U, Liashko S, Bessarab P, Uzdin V, Jónsson H. Models of the energy landscape for an element of shakti spin ice Nanosystems: Physics, Chemistry, Mathematics. 9: 711-715. DOI: 10.17586/2220-8054-2018-9-6-711-715 |
0.67 |
|
| 2018 |
Geng M, Jónsson H. Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface The Journal of Physical Chemistry C. 123: 464-472. DOI: 10.1021/Acs.Jpcc.8B09047 |
0.68 |
|
| 2018 |
Uzdin VM, Potkina MN, Lobanov IS, Bessarab PF, Jónsson H. The effect of confinement and defects on the thermal stability of skyrmions Physica B: Condensed Matter. 549: 6-9. DOI: 10.1016/J.Physb.2017.09.040 |
0.741 |
|
| 2018 |
Uzdin V, Potkina M, Lobanov I, Bessarab P, Jónsson H. Energy surface and lifetime of magnetic skyrmions Journal of Magnetism and Magnetic Materials. 459: 236-240. DOI: 10.1016/J.Jmmm.2017.10.100 |
0.755 |
|
| 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 |
0.795 |
|
| 2017 |
Koistinen OP, Dagbjartsdóttir FB, Ásgeirsson V, Vehtari A, Jónsson H. Nudged elastic band calculations accelerated with Gaussian process regression. The Journal of Chemical Physics. 147: 152720. PMID 29055305 DOI: 10.1063/1.4986787 |
0.826 |
|
| 2017 |
Jiao Y, Adams BW, Dohn AO, Møller KB, Jónsson H, Rose-Petruck C. Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solution. Physical Chemistry Chemical Physics : Pccp. PMID 28990021 DOI: 10.1039/C7Cp02978K |
0.762 |
|
| 2017 |
Maras E, Pizzagalli L, Ala-Nissila T, Jónsson H. Atomic Scale Formation Mechanism of Edge Dislocation Relieving Lattice Strain in a GeSi overlayer on Si(001). Scientific Reports. 7: 11966. PMID 28931841 DOI: 10.1038/S41598-017-12009-Y |
0.319 |
|
| 2017 |
Ivanov A, Bessarab PF, Uzdin VM, Jónsson H. Magnetic exchange force microscopy: theoretical analysis of induced magnetization reversals. Nanoscale. PMID 28858357 DOI: 10.1039/C7Nr04036A |
0.796 |
|
| 2017 |
Zhang Y, Deb S, Jonsson H, Weber PMM. An Observation of Structural Wavepacket Motion: the Umbrella Mode in Rydberg-Excited N-Methyl Morpholine. The Journal of Physical Chemistry Letters. PMID 28742348 DOI: 10.1021/Acs.Jpclett.7B01274 |
0.336 |
|
| 2017 |
Jónsson EÖ, Lehtola S, Puska M, Jónsson H. Theory and Applications of Generalized Pipek-Mezey Wannier Functions. Journal of Chemical Theory and Computation. PMID 28099002 DOI: 10.1021/Acs.Jctc.6B00809 |
0.806 |
|
| 2017 |
Smidstrup S, Stradi D, Wellendorff J, Khomyakov PA, Vej-Hansen UG, Lee ME, Ghosh T, Jónsson E, Jónsson H, Stokbro K. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach Physical Review B. 96: 195309. DOI: 10.1103/Physrevb.96.195309 |
0.775 |
|
| 2017 |
Liashko SY, Jónsson H, Uzdin VM. The effect of temperature and external field on transitions in elements of kagome spin ice New Journal of Physics. 19: 113008. DOI: 10.1088/1367-2630/Aa8B96 |
0.391 |
|
| 2017 |
Pedersen A, Pizzagalli L, Jónsson H. Optimal atomic structure of amorphous silicon obtained from density functional theory calculations New Journal of Physics. 19: 063018. DOI: 10.1088/1367-2630/Aa732E |
0.343 |
|
| 2017 |
Ásgeirsson V, Jónsson H, Wikfeldt KT. Long-Time Scale Simulations of Tunneling-Assisted Diffusion of Hydrogen on Ice Surfaces at Low Temperature The Journal of Physical Chemistry C. 121: 1648-1657. DOI: 10.1021/Acs.Jpcc.6B10636 |
0.783 |
|
| 2016 |
Plasencia Gutiérrez M, Argáez C, Jónsson H. Improved Minimum Mode Following Method for Finding First Order Saddle Points. Journal of Chemical Theory and Computation. PMID 27959552 DOI: 10.1021/Acs.Jctc.5B01216 |
0.393 |
|
| 2016 |
Althorpe S, Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Brandão J, Ellis J, Fang W, Glowacki DR, Hammes-Schiffer S, Hele TJ, Jónsson H, Lelièvre T, Makri N, Manolopoulos D, et al. Application to large systems: general discussion. Faraday Discussions. PMID 27929584 DOI: 10.1039/C6Fd90076C |
0.432 |
|
| 2016 |
Vlasov S, Bessarab PF, Uzdin VM, Jónsson H. Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states. Faraday Discussions. PMID 27711875 DOI: 10.1039/C6Fd00136J |
0.745 |
|
| 2016 |
Hussain J, Jónsson H, Skúlason E. Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111). Faraday Discussions. PMID 27711818 DOI: 10.1039/C6Fd00114A |
0.366 |
|
| 2016 |
Mökkönen H, Ala-Nissila T, Jónsson H. Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrier. The Journal of Chemical Physics. 145: 094901. PMID 27609008 DOI: 10.1063/1.4962167 |
0.386 |
|
| 2016 |
Lehtola S, Jónsson EÖ, Jonsson H. The effect of complex-valued optimal orbitals on atomization energies with the Perdew-Zunger self-interaction correction to density functional theory. Journal of Chemical Theory and Computation. PMID 27467900 DOI: 10.1021/Acs.Jctc.6B00622 |
0.816 |
|
| 2016 |
Lehtola S, Head-Gordon M, Jonsson H. Complex orbitals, multiple local minima and symmetry breaking in Perdew-Zunger self-interaction corrected density-functional theory calculations. Journal of Chemical Theory and Computation. PMID 27232582 DOI: 10.1021/Acs.Jctc.6B00347 |
0.745 |
|
| 2016 |
Zhang Y, Weber PM, Jonsson H. Self-Interaction Corrected Functional Calculations of a Dipole Bound Molecular Anion. The Journal of Physical Chemistry Letters. PMID 27166989 DOI: 10.1021/Acs.Jpclett.6B00742 |
0.416 |
|
| 2016 |
Cheng X, Zhang Y, Jónsson E, Jónsson H, Weber PM. Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction. Nature Communications. 7: 11013. PMID 26980327 DOI: 10.1038/Ncomms11013 |
0.789 |
|
| 2016 |
Koistinen O, Maras E, Vehtari A, Jonsson H. Minimum energy path calculations with Gaussian process regression Arxiv: Chemical Physics. 7: 925-935. DOI: 10.17586/2220-8054-2016-7-6-925-935 |
0.431 |
|
| 2016 |
Lobanov IS, Jónsson H, Uzdin VM. Mechanism and activation energy of magnetic skyrmion annihilation obtained from minimum energy path calculations Physical Review B. 94. DOI: 10.1103/Physrevb.94.174418 |
0.358 |
|
| 2016 |
Ivanov AV, Bessarab PF, Uzdin VM, Jónsson H. Tip-surface interaction and rate of magnetic transitions Journal of Physics: Conference Series. 741: 012184. DOI: 10.1088/1742-6596/741/1/012184 |
0.686 |
|
| 2016 |
Vlasov SM, Bessarab PF, Uzdin VM, Jónsson H. Crossover temperature for quantum tunnelling in spin systems Journal of Physics: Conference Series. 741: 012183. DOI: 10.1088/1742-6596/741/1/012183 |
0.655 |
|
| 2016 |
Trushin O, Maras E, Stukowski A, Granato E, Ying SC, Jónsson H, Ala-Nissila T. Minimum energy path for the nucleation of misfit dislocations in Ge/Si(0 0 1) heteroepitaxy Modelling and Simulation in Materials Science and Engineering. 24. DOI: 10.1088/0965-0393/24/3/035007 |
0.359 |
|
| 2016 |
Moskalenko M, Bessarab PF, Uzdin VM, Jónsson H. Qualitative insight and quantitative analysis of the effect of temperature on the coercivity of a magnetic system Aip Advances. 6. DOI: 10.1063/1.4942428 |
0.719 |
|
| 2016 |
Maras E, Trushin O, Stukowski A, Ala-Nissila T, Jónsson H. Global transition path search for dislocation formation in Ge on Si(001) Computer Physics Communications. DOI: 10.1016/J.Cpc.2016.04.001 |
0.38 |
|
| 2015 |
Melander M, Laasonen K, Jónsson H. Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions. Journal of Chemical Theory and Computation. 11: 1055-62. PMID 26579757 DOI: 10.1021/Ct501155K |
0.399 |
|
| 2015 |
Lehtola S, Jónsson H. Correction to Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals. Journal of Chemical Theory and Computation. 11: 839. PMID 26579608 DOI: 10.1021/Acs.Jctc.5B00039 |
0.645 |
|
| 2015 |
Lehtola S, Jónsson H. Correction to Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals. Journal of Chemical Theory and Computation. 11: 5052-3. PMID 26574290 DOI: 10.1021/acs.jctc.5b00806 |
0.615 |
|
| 2015 |
Mökkönen H, Ikonen T, Ala-Nissila T, Jónsson H. Transition state theory approach to polymer escape from a one dimensional potential well. The Journal of Chemical Physics. 142: 224906. PMID 26071730 DOI: 10.1063/1.4921959 |
0.339 |
|
| 2015 |
Cheng X, Zhang Y, Gao Y, Jónsson H, Weber PM. Ultrafast structural pathway of charge transfer in n,n,n',n'-tetramethylethylenediamine. The Journal of Physical Chemistry. A. 119: 2813-8. PMID 25714009 DOI: 10.1021/Acs.Jpca.5B01797 |
0.333 |
|
| 2015 |
Li H, Li L, Pedersen A, Gao Y, Khetrapal N, Jónsson H, Zeng XC. Magic-number gold nanoclusters with diameters from 1 to 3.5 nm: relative stability and catalytic activity for CO oxidation. Nano Letters. 15: 682-8. PMID 25493586 DOI: 10.1021/Nl504192U |
0.329 |
|
| 2015 |
Gudmundsdóttir H, Jónsson EO, Jónsson H. Calculations of Al dopant in α-quartz using a variational implementation of the Perdew-Zunger self-interaction correction New Journal of Physics. 17. DOI: 10.1088/1367-2630/17/8/083006 |
0.422 |
|
| 2015 |
Pedersen A, Karssemeijer L, Cuppen HM, Jónsson H. Long-Time-Scale Simulations of H2O Admolecule Diffusion on Ice Ih(0001) Surfaces Journal of Physical Chemistry C. 119: 16528-16536. DOI: 10.1021/Acs.Jpcc.5B01629 |
0.359 |
|
| 2015 |
Maras E, Salles N, Tétot R, Ala-Nissila T, Jónsson H. Improved tight-binding charge transfer model and calculations of energetics of a step on the rutile TiO2(110) surface Journal of Physical Chemistry C. 119: 10391-10399. DOI: 10.1021/Acs.Jpcc.5B01580 |
0.359 |
|
| 2015 |
Jónsson EÖ, Lehtola S, Jónsson H. Towards an optimal gradient-dependent energy functional of the PZ-SIC form Procedia Computer Science. 51: 1858-1864. DOI: 10.1016/j.procs.2015.05.417 |
0.646 |
|
| 2015 |
Bessarab PF, Uzdin VM, Jónsson H. Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation Computer Physics Communications. 196: 335-347. DOI: 10.1016/J.Cpc.2015.07.001 |
0.742 |
|
| 2015 |
Batista ER, Jónsson H. Corrigendum to "Diffusion and Island formation on the ice Ih basal plane surface" [Comput. Mater. Sci. 20 (2001) 325-336] Computational Materials Science. DOI: 10.1016/J.Commatsci.2015.02.047 |
0.584 |
|
| 2014 |
Lehtola S, Jónsson H. Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals. Journal of Chemical Theory and Computation. 10: 5324-37. PMID 26583216 DOI: 10.1021/Ct500637X |
0.717 |
|
| 2014 |
Lehtola S, Jónsson H. Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates. Journal of Chemical Theory and Computation. 10: 642-9. PMID 26580041 DOI: 10.1021/Ct401016X |
0.675 |
|
| 2014 |
Pedersen A, Wikfeldt KT, Karssemeijer L, Cuppen H, Jónsson H. Molecular reordering processes on ice (0001) surfaces from long timescale simulations. The Journal of Chemical Physics. 141: 234706. PMID 25527956 DOI: 10.1063/1.4903812 |
0.375 |
|
| 2014 |
Gudmundsdóttir H, Zhang Y, Weber PM, Jónsson H. Self-interaction corrected density functional calculations of Rydberg states of molecular clusters: N,N-dimethylisopropylamine. The Journal of Chemical Physics. 141: 234308. PMID 25527936 DOI: 10.1063/1.4902383 |
0.44 |
|
| 2014 |
Motobayashi K, Árnadóttir L, Matsumoto C, Stuve EM, Jónsson H, Kim Y, Kawai M. Adsorption of water dimer on platinum(111): identification of the -OH···Pt hydrogen bond. Acs Nano. 8: 11583-90. PMID 25337794 DOI: 10.1021/Nn504824Z |
0.789 |
|
| 2014 |
Smidstrup S, Pedersen A, Stokbro K, Jónsson H. Improved initial guess for minimum energy path calculations. The Journal of Chemical Physics. 140: 214106. PMID 24907989 DOI: 10.1063/1.4878664 |
0.455 |
|
| 2014 |
Bessarab PF, Uzdin VM, Jónsson H. Calculations of magnetic states and minimum energy paths of transitions using a noncollinear extension of the Alexander-Anderson model and a magnetic force theorem Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.214424 |
0.756 |
|
| 2014 |
Chill ST, Welborn M, Terrell R, Zhang L, Berthet JC, Pedersen A, Jónsson H, Henkelman G. EON: Software for long time simulations of atomic scale systems Modelling and Simulation in Materials Science and Engineering. 22. DOI: 10.1088/0965-0393/22/5/055002 |
0.799 |
|
| 2014 |
Cheng X, Zhang Y, Deb S, Minitti MP, Gao Y, Jónsson H, Weber PM. Ultrafast structural dynamics in Rydberg excited N,N,N′,N′-tetramethylethylenediamine: Conformation dependent electron lone pair interaction and charge delocalization Chemical Science. 5: 4394-4403. DOI: 10.1039/C4Sc01646G |
0.372 |
|
| 2014 |
Melander M, Laasonen K, Jónsson H. Effect of magnetic states on the reactivity of an FCC(111) iron surface Journal of Physical Chemistry C. 118: 15863-15873. DOI: 10.1021/Jp504709D |
0.411 |
|
| 2014 |
Lehtola S, Jónsson H. Pipek-mezey orbital localization using various partial charge estimates Journal of Chemical Theory and Computation. 10: 642-649. DOI: 10.1021/ct401016x |
0.602 |
|
| 2014 |
Plasencia M, Pedersen A, Arnaldsson A, Berthet JC, Jónsson H. Geothermal model calibration using a global minimization algorithm based on finding saddle points and minima of the objective function Computers and Geosciences. 65: 110-117. DOI: 10.1016/J.Cageo.2013.09.007 |
0.308 |
|
| 2014 |
Skúlason E, Faraj AA, Kristinsdóttir L, Hussain J, Garden AL, Jónsson H. Catalytic activity of Pt nano-particles for H2 formation Topics in Catalysis. 57: 273-281. DOI: 10.1007/S11244-013-0182-3 |
0.315 |
|
| 2013 |
Lehtola S, Jónsson H. Unitary Optimization of Localized Molecular Orbitals. Journal of Chemical Theory and Computation. 9: 5365-72. PMID 26592274 DOI: 10.1021/Ct400793Q |
0.676 |
|
| 2013 |
Gudmundsdóttir H, Zhang Y, Weber PM, Jónsson H. Self-interaction corrected density functional calculations of molecular Rydberg states. The Journal of Chemical Physics. 139: 194102. PMID 24320311 DOI: 10.1063/1.4829539 |
0.457 |
|
| 2013 |
Wikfeldt KT, Batista ER, Vila FD, Jónsson H. A transferable H2O interaction potential based on a single center multipole expansion: SCME. Physical Chemistry Chemical Physics : Pccp. 15: 16542-56. PMID 23949215 DOI: 10.1039/C3Cp52097H |
0.611 |
|
| 2013 |
Gudmundsdóttir S, Skúlason E, Weststrate KJ, Juurlink L, Jónsson H. Hydrogen adsorption and desorption at the Pt(110)-(1×2) surface: experimental and theoretical study. Physical Chemistry Chemical Physics : Pccp. 15: 6323-32. PMID 23518690 DOI: 10.1039/C3Cp44503H |
0.352 |
|
| 2013 |
Omarsson B, Bjarnason EH, Haughey SA, Field TA, Abramov A, Klüpfel P, Jónsson H, Ingólfsson O. Molecular rearrangement reactions in the gas phase triggered by electron attachment. Physical Chemistry Chemical Physics : Pccp. 15: 4754-66. PMID 23435729 DOI: 10.1039/C3Cp44320E |
0.348 |
|
| 2013 |
Bessarab PF, Uzdin VM, Jónsson H. Size and shape dependence of thermal spin transitions in nanoislands. Physical Review Letters. 110: 020604. PMID 23383883 DOI: 10.1103/Physrevlett.110.020604 |
0.751 |
|
| 2013 |
Bessarab PF, Uzdin VM, Jónsson H. Potential energy surfaces and rates of spin transitions Zeitschrift Fur Physikalische Chemie. 227: 1543-1557. DOI: 10.1524/Zpch.2013.0403 |
0.749 |
|
| 2013 |
Bessarab PF, Uzdin VM, Jónsson H. Effect of hydrogen adsorption on the magnetic properties of a surface nanocluster of iron Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.214407 |
0.739 |
|
| 2012 |
Gudmundsdóttir S, Tang W, Henkelman G, Jónsson H, Skúlason E. Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes. The Journal of Chemical Physics. 137: 164705. PMID 23126735 DOI: 10.1063/1.4761893 |
0.676 |
|
| 2012 |
Klüpfel S, Klüpfel P, Jónsson H. The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules. The Journal of Chemical Physics. 137: 124102. PMID 23020319 DOI: 10.1063/1.4752229 |
0.424 |
|
| 2012 |
Karssemeijer LJ, Pedersen A, Jónsson H, Cuppen HM. Long-timescale simulations of diffusion in molecular solids. Physical Chemistry Chemical Physics : Pccp. 14: 10844-52. PMID 22781964 DOI: 10.1039/C2Cp41634D |
0.314 |
|
| 2012 |
Gudmundsdóttir S, Skúlason E, Jónsson H. Reentrant mechanism for associative desorption: H2/Pt(110)-(1×2). Physical Review Letters. 108: 156101. PMID 22587266 DOI: 10.1103/Physrevlett.108.156101 |
0.311 |
|
| 2012 |
Maronsson JB, Jónsson H, Vegge T. A method for finding the ridge between saddle points applied to rare event rate estimates. Physical Chemistry Chemical Physics : Pccp. 14: 2884-91. PMID 22262088 DOI: 10.1039/C2Cp23421A |
0.403 |
|
| 2012 |
Skúlason E, Bligaard T, Gudmundsdóttir S, Studt F, Rossmeisl J, Abild-Pedersen F, Vegge T, Jónsson H, Nørskov JK. A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. Physical Chemistry Chemical Physics : Pccp. 14: 1235-45. PMID 22146855 DOI: 10.1039/C1Cp22271F |
0.355 |
|
| 2012 |
Valdés Á, Brillet J, Grätzel M, Gudmundsdóttir H, Hansen HA, Jónsson H, Klüpfel P, Kroes GJ, Le Formal F, Man IC, Martins RS, Nørskov JK, Rossmeisl J, Sivula K, Vojvodic A, et al. Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory. Physical Chemistry Chemical Physics : Pccp. 14: 49-70. PMID 22083224 DOI: 10.1039/C1Cp23212F |
0.327 |
|
| 2012 |
Bessarab PF, Uzdin VM, Jónsson H. Harmonic transition-state theory of thermal spin transitions Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.184409 |
0.707 |
|
| 2012 |
Árnadóttir L, Stuve EM, Jónsson H. Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks II. Surface diffusion Surface Science. 606: 233-238. DOI: 10.1016/J.Susc.2011.09.024 |
0.783 |
|
| 2012 |
Árnadóttir L, Stuve EM, Jónsson H. The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (1 1 1) Chemical Physics Letters. 541: 32-38. DOI: 10.1016/J.Cplett.2012.05.024 |
0.784 |
|
| 2011 |
Jónsson H. Simulation of surface processes Proceedings of the National Academy of Sciences of the United States of America. 108: 944-949. PMID 21199939 DOI: 10.1073/Pnas.1006670108 |
0.438 |
|
| 2011 |
Bylaska EJ, Tsemekhman K, Baden SB, Weare JH, Jonsson H. Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchange. Journal of Computational Chemistry. 32: 54-69. PMID 20607748 DOI: 10.1002/Jcc.21598 |
0.806 |
|
| 2011 |
Pedersen A, Hafstein SF, Jónsson H. Efficient Sampling of Saddle Points with the Minimum-Mode Following Method Siam Journal On Scientific Computing. 33: 633-652. DOI: 10.1137/100792743 |
0.369 |
|
| 2011 |
Klüpfel S, Klüpfel P, Jónsson H. Importance of complex orbitals in calculating the self-interaction- corrected ground state of atoms Physical Review a - Atomic, Molecular, and Optical Physics. 84. DOI: 10.1103/Physreva.84.050501 |
0.443 |
|
| 2010 |
Skúlason E, Tripkovic V, Björketun ME, Gudmundsdóttir S, Karlberg G, Rossmeisl J, Bligaard T, Jónsson H, Nørskov JK. Modeling the electrochemical hydrogen oxidation and evolution reactions on the basis of density functional theory calculations Journal of Physical Chemistry C. 114: 18182-18197. DOI: 10.1021/Jp1048887 |
0.369 |
|
| 2010 |
Árnadóttir L, Stuve EM, Jónsson H. Adsorption of water monomer and clusters on platinum(111) terrace and related steps and kinks: I. Configurations, energies, and hydrogen bonding Surface Science. 604: 1978-1986. DOI: 10.1016/J.Susc.2010.08.007 |
0.797 |
|
| 2010 |
Pedersen A, Jónsson H. Distributed implementation of the adaptive kinetic Monte Carlo method Mathematics and Computers in Simulation. 80: 1487-1498. DOI: 10.1016/J.Matcom.2009.02.010 |
0.395 |
|
| 2009 |
Pedersen A, Pizzagalli L, Jónsson H. Finding mechanism of transitions in complex systems: formation and migration of dislocation kinks in a silicon crystal. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 084210. PMID 21817362 DOI: 10.1088/0953-8984/21/8/084210 |
0.385 |
|
| 2009 |
Andersson S, Nyman G, Arnaldsson A, Manthe U, Jónsson H. Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate. The Journal of Physical Chemistry. A. 113: 4468-78. PMID 19275158 DOI: 10.1021/Jp811070W |
0.36 |
|
| 2009 |
Pedersen A, Henkelman G, Schiøtz J, Jónsson H. Long time scale simulation of a grain boundary in copper New Journal of Physics. 11. DOI: 10.1088/1367-2630/11/7/073034 |
0.559 |
|
| 2008 |
Ámadórtir L, Jónsson H, Stuve EM. The effect of co-adsorbed water on the stability and configuration of formyl (HCO) and hydroxymethylidyne (COH) intermediates on pt(111): A density functional theory study Ecs Transactions. 16: 621-626. DOI: 10.1149/1.2981897 |
0.618 |
|
| 2008 |
Pizzagalli L, Pedersen A, Arnaldsson A, Jónsson H, Beauchamp P. Theoretical study of kinks on screw dislocation in silicon Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.064106 |
0.373 |
|
| 2008 |
Pizzagalli L, Beauchamp P, Jónsson H. Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculations Philosophical Magazine. 88: 91-100. DOI: 10.1080/14786430701767402 |
0.346 |
|
| 2008 |
Arnadottir L, Stuve EM, Jónsson H. Water interaction and diffusion on platinum surfaces Aiche Annual Meeting, Conference Proceedings. |
0.589 |
|
| 2007 |
Skúlason E, Karlberg GS, Rossmeisl J, Bligaard T, Greeley J, Jónsson H, Nørskov JK. Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode. Physical Chemistry Chemical Physics : Pccp. 9: 3241-50. PMID 17579732 DOI: 10.1039/B700099E |
0.367 |
|
| 2007 |
Xu L, Campbell CT, Jónsson H, Henkelman G. Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(1 0 0) Surface Science. 601: 3133-3142. DOI: 10.1016/J.Susc.2007.05.027 |
0.613 |
|
| 2006 |
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Nørskov JK, Olsen RA, et al. Predicting catalysis: understanding ammonia synthesis from first-principles calculations. The Journal of Physical Chemistry. B. 110: 17719-35. PMID 16956255 DOI: 10.1021/Jp056982H |
0.64 |
|
| 2006 |
Henkelman G, Arnaldsson A, Jónsson H. Theoretical calculations of CH4 and H2 associative desorption from Ni(111): could subsurface hydrogen play an important role? The Journal of Chemical Physics. 124: 044706. PMID 16460199 DOI: 10.1063/1.2161193 |
0.583 |
|
| 2006 |
Henkelman G, Arnaldsson A, Jónsson H. Theoretical calculations of CH 4 and H 2 associative desorption from Ni(111): Could subsurface hydrogen play an important role? Journal of Chemical Physics. 124. DOI: 10.1063/1.2161193 |
0.444 |
|
| 2006 |
Xu L, Henkelman G, Campbell CT, Jónsson H. Pd diffusion on MgO(1 0 0): The role of defects and small cluster mobility Surface Science. 600: 1351-1362. DOI: 10.1016/J.Susc.2006.01.034 |
0.613 |
|
| 2006 |
Van Ginhoven RM, Jónsson H, Corrales LR. Characterization of exciton self-trapping in amorphous silica Journal of Non-Crystalline Solids. 352: 2589-2595. DOI: 10.1016/J.Jnoncrysol.2006.01.095 |
0.754 |
|
| 2006 |
Henkelman G, Arnaldsson A, Jónsson H. A fast and robust algorithm for Bader decomposition of charge density Computational Materials Science. 36: 354-360. DOI: 10.1016/J.Commatsci.2005.04.010 |
0.567 |
|
| 2005 |
Van Ginhoven RM, Jónsson H, Park B, Corrales LR. Cleavage and recovery of molecular water in silica. The Journal of Physical Chemistry. B. 109: 10936-45. PMID 16852331 DOI: 10.1021/Jp044973N |
0.734 |
|
| 2005 |
Batista ER, Ayotte P, Bili? A, Kay BD, Jónsson H. What determines the sticking probability of water molecules on ice? Physical Review Letters. 95: 223201. PMID 16384215 DOI: 10.1103/Physrevlett.95.223201 |
0.598 |
|
| 2005 |
Xu L, Henkelman G, Campbell CT, Jónsson H. Small Pd Clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface. Physical Review Letters. 95: 146103. PMID 16241672 DOI: 10.1103/Physrevlett.95.146103 |
0.624 |
|
| 2005 |
Van Ginhoven RM, Jónsson H, Corrales LR. Silica glass structure generation for ab initio calculations using small samples of amorphous silica Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.024208 |
0.735 |
|
| 2005 |
Bligaard T, Jónsson H. Optimization of hyperplanar transition states: Application to 2D test problems Computer Physics Communications. 169: 284-288. DOI: 10.1016/J.Cpc.2005.03.064 |
0.365 |
|
| 2004 |
Olsen RA, Kroes GJ, Henkelman G, Arnaldsson A, Jónsson H. Comparison of methods for finding saddle points without knowledge of the final states. The Journal of Chemical Physics. 121: 9776-92. PMID 15549851 DOI: 10.1063/1.1809574 |
0.596 |
|
| 2004 |
Nørskov JK, Rossmeisl J, Logadottir A, Lindqvist L, Kitchin JR, Bligaard T, Jónsson H. Origin of the overpotential for oxygen reduction at a fuel-cell cathode Journal of Physical Chemistry B. 108: 17886-17892. DOI: 10.1021/Jp047349J |
0.366 |
|
| 2003 |
Henkelman G, Jónsson H. Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes. Physical Review Letters. 90: 116101. PMID 12688944 DOI: 10.1103/Physrevlett.90.116101 |
0.542 |
|
| 2003 |
Van Ginhoven RM, Jonsson H, Peterson KA, Dupuis M, René Corrales L. An ab initio study of self-trapped excitons in α-quartz Journal of Chemical Physics. 118: 6582-6593. DOI: 10.1063/1.1559139 |
0.772 |
|
| 2003 |
Gao F, Henkelman G, Weber WJ, Corrales LR, Jónsson H. Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. 202: 1-7. DOI: 10.1016/S0168-583X(02)01822-0 |
0.56 |
|
| 2002 |
Uberuaga BP, Henkelman G, Jónsson H, Dunham ST, Windl W, Stumpf R. Theoretical studies of self-diffusion and dopant clustering in semiconductors Physica Status Solidi (B) Basic Research. 233: 24-30. DOI: 10.1002/1521-3951(200209)233:1<24::Aid-Pssb24>3.0.Co;2-5 |
0.656 |
|
| 2001 |
Henkelman G, Jónsson H. Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surface. Physical Review Letters. 86: 664-7. PMID 11177907 DOI: 10.1103/Physrevlett.86.664 |
0.583 |
|
| 2001 |
Henkelman G, Jónsson H. Simulations of long time scale dynamics using the dimer method Materials Research Society Symposium - Proceedings. 677: AA8.1.1-AA8.1.9. DOI: 10.1557/Proc-677-Aa8.1 |
0.496 |
|
| 2001 |
Song J, René Corrales L, Kresse G, Jónsson H. Migration of O vacancies in α-quartz: The effect of excitons and electron holes Physical Review B - Condensed Matter and Materials Physics. 64: 1341021-1341025. DOI: 10.1103/Physrevb.64.134102 |
0.362 |
|
| 2001 |
Henkelman G, Jónsson H. Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table Journal of Chemical Physics. 115: 9657-9666. DOI: 10.1063/1.1415500 |
0.57 |
|
| 2001 |
Jóhannesson GH, Jónsson H. Optimization of hyperplanar transition states The Journal of Chemical Physics. 115: 9644-9656. DOI: 10.1063/1.1415499 |
0.802 |
|
| 2001 |
Batista ER, Jónsson H. Diffusion and Island formation on the ice Ih basal plane surface Computational Materials Science. 20: 325-336. DOI: 10.1016/S0927-0256(00)00190-7 |
0.599 |
|
| 2001 |
Uberuaga BP, Henkelman G, Jónsson H, Dunham ST, Windl W, Stumpf R. Theoretical investigations of diffusion and clustering in semiconductors 2001 International Conference On Computational Nanoscience - Iccn 2001. 104-107. |
0.432 |
|
| 2000 |
Song J, VanGinhoven RM, Corrales LR, Jónsson H. Self-trapped excitons at the quartz(0001) surface. Faraday Discussions. 303-11; discussion 3. PMID 11272000 DOI: 10.1039/B006289H |
0.385 |
|
| 2000 |
Jónsson H. Theoretical Studies of Atomic-Scale Processes Relevant to Crystal Growth Annual Review of Physical Chemistry. 51: 623-653. PMID 11031295 DOI: 10.1146/Annurev.Physchem.51.1.623 |
0.364 |
|
| 2000 |
Uberuaga BP, Leskovar M, Smith AP, Jonsson H, Olmstead M. Diffusion of Ge below the Si(100) surface: theory and experiment Physical Review Letters. 84: 2441-4. PMID 11018905 DOI: 10.1103/Physrevlett.84.2441 |
0.546 |
|
| 2000 |
Batista ER, Xantheas SS, Jónsson H. Electric fields in ice and near water clusters The Journal of Chemical Physics. 112: 3285-3292. DOI: 10.1063/1.480912 |
0.584 |
|
| 2000 |
Henkelman G, Uberuaga BP, Jónsson H. Climbing image nudged elastic band method for finding saddle points and minimum energy paths Journal of Chemical Physics. 113: 9901-9904. DOI: 10.1063/1.1329672 |
0.659 |
|
| 2000 |
Henkelman G, Jónsson H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points The Journal of Chemical Physics. 113: 9978-9985. DOI: 10.1063/1.1323224 |
0.58 |
|
| 2000 |
Song J, Jónsson H, Corrales LR. Self-trapped excitons in quartz Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. 166: 451-458. DOI: 10.1016/S0168-583X(99)00785-5 |
0.363 |
|
| 1999 |
Uberuaga BP, Batista ER, Jónsson H. Elastic sheet method for identifying atoms in molecules The Journal of Chemical Physics. 111: 10664-10669. DOI: 10.1063/1.480420 |
0.692 |
|
| 1999 |
Henkelman G, Jónsson H. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives The Journal of Chemical Physics. 111: 7010-7022. DOI: 10.1063/1.480097 |
0.631 |
|
| 1999 |
Batista ER, Xantheas SS, Jónsson H. Multipole moments of water molecules in clusters and ice Ih from first principles calculations The Journal of Chemical Physics. 111: 6011-6015. DOI: 10.1063/1.479897 |
0.577 |
|
| 1999 |
Esposito AP, Stedl T, Jónsson H, Reid PJ, Peterson KA. Absorption and Resonance Raman Study of the2B1(X)−2A2(A) Transition of Chlorine Dioxide in the Gas Phase The Journal of Physical Chemistry A. 103: 1748-1757. DOI: 10.1021/Jp984368I |
0.756 |
|
| 1998 |
Song J, Corrales LR, Jònsson H. Exploring the Excited States of Vacancy Defects in Silica Mrs Proceedings. 540. DOI: 10.1557/Proc-540-379 |
0.338 |
|
| 1998 |
Batista ER, Xantheas SS, Jónsson H. Molecular multipole moments of water molecules in ice Ih Journal of Chemical Physics. 109: 4546-4551. DOI: 10.1063/1.477058 |
0.586 |
|
| 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 |
0.354 |
|
| 1997 |
Srinivasan S, Ashok I, Jônsson H, Kalonji G, Zahorjan J. Parallel short-range molecular dynamics using the Ādhāra runtime system Computer Physics Communications. 102: 28-43. DOI: 10.1016/S0010-4655(97)00015-5 |
0.329 |
|
| 1997 |
Mills G, Schenter G, Makarov D, Jónsson H. Generalized path integral based quantum transition state theory Chemical Physics Letters. 278: 91-96. DOI: 10.1016/S0009-2614(97)00886-5 |
0.362 |
|
| 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 |
0.327 |
|
| 1996 |
Swartzentruber BS, Smith AP, Jonsson H. Experimental and Theoretical Study of the Rotation of Si Ad-dimers on the Si(100) Surface. Physical Review Letters. 77: 2518-2521. PMID 10061974 DOI: 10.1103/Physrevlett.77.2518 |
0.335 |
|
| 1996 |
Nachtigall P, Jordan KD, Smith A, Jónsson H. Investigation of the reliability of density functional methods: Reaction and activation energies for Si–Si bond cleavage and H2 elimination from silanes The Journal of Chemical Physics. 104: 148-158. DOI: 10.1063/1.470885 |
0.404 |
|
| 1995 |
Goldstein AS, Jónsson H. An embedded atom method potential for the h.c.p. metal Zr Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 71: 1041-1056. DOI: 10.1080/01418639508241894 |
0.419 |
|
| 1995 |
Smith AP, Wiggs JK, Jónsson H, Yan H, Corrales LR, Nachtigall P, Jordan KD. Si adatom binding and diffusion on the Si(100) surface: Comparison of ab initio, semiempirical and empirical potential results The Journal of Chemical Physics. 102: 1044-1056. DOI: 10.1063/1.469453 |
0.398 |
|
| 1995 |
Shumway SL, Clarke AS, Jónsson H. Molecular Dynamics Simulations Of A Pressure-Induced Glass Transition Journal of Chemical Physics. 102: 1796-1805. DOI: 10.1063/1.468707 |
0.306 |
|
| 1995 |
Yan H, Smith AP, Jónsson H. Atomic structure of β-SiC(100) surfaces: an ab initio study Surface Science. 330: 265-275. DOI: 10.1016/0039-6028(95)00250-2 |
0.332 |
|
| 1995 |
Mills G, Jónsson H, Schenter GK. Reversible work transition state theory: application to dissociative adsorption of hydrogen Surface Science. 324: 305-337. DOI: 10.1016/0039-6028(94)00731-4 |
0.423 |
|
| 1995 |
Villarba M, Jónsson H. Atomic exchange processes in sputter deposition of Pt on Pt(111) Surface Science. 324: 35-46. DOI: 10.1016/0039-6028(94)00631-8 |
0.367 |
|
| 1995 |
Wiggs J, Jónsson H. A hybrid decomposition parallel implementation of the Car-Parrinello method Computer Physics Communications. 87: 319-340. DOI: 10.1016/0010-4655(94)00153-S |
0.306 |
|
| 1994 |
Villarba M, Jónsson H. Low-temperature homoepitaxial growth of Pt(111) in simulated vapor deposition. Physical Review B. 49: 2208-2211. PMID 10011038 DOI: 10.1103/Physrevb.49.2208 |
0.318 |
|
| 1994 |
Hoekstra J, Yan H, Kalonji G, Jonsson H. Structure and Properties of Strained Crystalline Multilayers Mrs Proceedings. 351. DOI: 10.1557/Proc-351-349 |
0.345 |
|
| 1994 |
Hoekstra J, Yan H, Kalonji G, Jónsson H. Structural variations in strained crystalline multilayers Journal of Materials Research. 9: 2190-2197. DOI: 10.1557/Jmr.1994.2190 |
0.339 |
|
| 1994 |
Schenter GK, Mills G, Jónsson H. Reversible work based quantum transition state theory The Journal of Chemical Physics. 101: 8964-8971. DOI: 10.1063/1.468447 |
0.358 |
|
| 1994 |
Faken D, Jónsson H. Systematic analysis of local atomic structure combined with 3D computer graphics Computational Materials Science. 2: 279-286. DOI: 10.1016/0927-0256(94)90109-0 |
0.329 |
|
| 1994 |
Yan H, Hu X, Jónsson H. Atomic structure of β-SiC( 100) surfaces: a study using the Tersoff potential Surface Science. 316: 181-188. DOI: 10.1016/0039-6028(94)91138-X |
0.344 |
|
| 1994 |
Villarba M, Jónsson H. Diffusion mechanisms relevant to metal crystal growth: Pt/Pt(111) Surface Science. 317: 15-36. DOI: 10.1016/0039-6028(94)90249-6 |
0.375 |
|
| 1993 |
Clarke AS, Jónsson H. Structural changes accompanying densification of random hard-sphere packings. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 47: 3975-3984. PMID 9960472 DOI: 10.1103/Physreve.47.3975 |
0.327 |
|
| 1990 |
Aziz RA, Buck U, Jónsson H, Ruiz‐Suárez J, Schmidt B, Scoles G, Slaman MJ, Xu J. Erratum: Two‐ and three‐body forces in the interaction of He atoms with Xe overlayers adsorbed on (0001) graphite [J. Chem. Phys. 91, 6477 (1989)] The Journal of Chemical Physics. 93: 4492-4492. DOI: 10.1063/1.459724 |
0.306 |
|
| 1989 |
Aziz RA, Buck U, Jónsson H, Ruiz‐Suárez J, Schmidt B, Scoles G, Slaman MJ, Xu J. Two‐ and three‐body forces in the interaction of He atoms with Xe overlayers adsorbed on (0001) graphite The Journal of Chemical Physics. 91: 6477-6493. DOI: 10.1063/1.457364 |
0.354 |
|
| 1988 |
Jónsson H, Andersen HC. Icosahedral ordering in the Lennard-Jones liquid and glass. Physical Review Letters. 60: 2295-2298. PMID 10038314 DOI: 10.1103/Physrevlett.60.2295 |
0.528 |
|
| 1987 |
Jónsson H, Weare JH. He atom scattering from the graphite (0001) surface: Diffraction peaks, resonance splittings, and isolated resonances The Journal of Chemical Physics. 86: 3711-3719. DOI: 10.1063/1.451973 |
0.532 |
|
| 1987 |
Jónsson H, Weare JH. He atom scattering from the graphite (0001) surface: Diffraction peaks, resonance splittings, and isolated resonances The Journal of Chemical Physics. 86: 3711-3719. DOI: 10.1063/1.451973 |
0.607 |
|
| 1987 |
Jónsson H, Weare JH. Low energy He atom scattering from Ag(110) and Ag(111): Is there an effective two-body potential? Surface Science. 181: 495-508. DOI: 10.1016/0167-2584(87)90380-X |
0.58 |
|
| 1987 |
Jónsson H, Weare JH, Ellis TH, Scoles G. Hydrogen atom scattering from physisorbed overlayers. II. A different kind of resonance crossing Surface Science. 180: 353-370. DOI: 10.1016/0039-6028(87)90214-7 |
0.616 |
|
| 1987 |
Jónsson H, Weare JH, Ellis TH, Scoles G. Hydrogen atom scattering from physisorbed overlayers Surface Science. 180: 353-370. DOI: 10.1016/0039-6028(85)90011-1 |
0.57 |
|
| 1986 |
Jónsson H, Weare JH. Many-body corrections to the intermolecular interaction probed with atom-surface scattering. Physical Review Letters. 57: 412-415. PMID 10034053 DOI: 10.1103/Physrevlett.57.412 |
0.59 |
|
| 1986 |
Ruiz J, Scoles G, Jonsson H. On the laterally averaged interaction potential between He atoms and the (0001) surface of graphite Chemical Physics Letters. 129: 139-143. DOI: 10.1016/0009-2614(86)80185-3 |
0.379 |
|
| 1985 |
Jónsson H, Weare JH. Elastic scattering of light atoms from physisorbed overlayers: What are the non-additive many-body corrections? Faraday Discussions of the Chemical Society. 80: 29-45. DOI: 10.1039/Dc9858000029 |
0.611 |
|
| 1985 |
Ellis TH, Scoles G, Valbusa U, Jónsson H, Weare JH. Hydrogen atom scattering from physisorbed overlayers. I. Diffraction Surface Science. 155: 499-534. DOI: 10.1016/0167-2584(85)91044-8 |
0.61 |
|
| 1985 |
Ellis T, Scoles G, Valbusa U, Jónsson H, Weare J. Hydrogen atom scattering from physisorbed overlayers I. Diffraction Surface Science Letters. 155: A272. DOI: 10.1016/0167-2584(85)91044-8 |
0.525 |
|
| 1984 |
Jónsson H, Weare JH, Levi AC. Structure and molecular properties of adsorbates at low coverage: Light-atom scattering from adsorbed Xe and CO Physical Review B. 30: 2241-2244. DOI: 10.1103/Physrevb.30.2241 |
0.589 |
|
| 1984 |
Jónsson H, Weare JH, Levi AC. Light atom scattering from adsorbates at low coverage Surface Science. 148: 126-138. DOI: 10.1016/0039-6028(84)90037-2 |
0.585 |
|
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