Authors: Murphy-Armando, F., Brehm, M., Steindl, P., Lusk, M. T., Fromherz, T., Schwarz, K., Blaha, P.
Superior Title: Physical Review B
Subject Terms: First-principles calculations, Interstitials, Optics, lasers, Spontaneous emission Density functional theory, Electronic structure, k dot p method
File Description: application/pdf
Relation: lucris-id: 365830815; https://hdl.handle.net/1887/3185460
Authors: Smits, B.
Contributors: Kroes, G.J., Ubbink, M. Bonnet, S.A. (Committee member), Hemert, M.C. van (Committee member), Lamberts, A.L.M. (Committee member), Alexandrowicz, G.N. (Committee member), Auerbach, D.A. (Committee member), Leiden University
Subject Terms: Density functional theory, Molecular dynamics, Classical dynamics, Computer simulation, Adsorption, Dissociation reaction, Reaction probability, Chemisorption, Quantum effects, Surface scattering
File Description: application/pdf
Relation: lucris-id: 1264556411; https://hdl.handle.net/1887/3628423
Availability: https://hdl.handle.net/1887/3628423
Authors: Boden, D.
Contributors: Groot, I.M.N., Meyer, J., Ubbink, M. (Committee member), Oosterkamp, T.H. (Committee member), Parkinson, G.S. (Committee member), Jacob, T. (Committee member), Doblhoff-Dier, K. (Committee member), Leiden University
Subject Terms: Surface Science, Catalysis, 2D Materials, Scanning Tunneling Microscopy, Density Functional Theory, Ab Initio Thermodynamics, Cobalt Sulfide, Platinum oxidation, NO reduction
File Description: application/pdf
Relation: lucris-id: 1267598403; https://hdl.handle.net/1887/3640325
Availability: https://hdl.handle.net/1887/3640325
Authors: Tchakoua, T.
Contributors: Kroes, G.J., Somers, M.F., Ubbink, M. (Committee member), Kros, A. (Committee member), Hyldgaard, P. (Committee member), Larrégaray, P. (Committee member), Groot, I.M.N. (Committee member), Leiden University
Subject Terms: Heterogeneous catalysis, Dissociative chemisorption, Density functional theory, Specific reaction parameter density functionals, Quantum dynamics, Quasi-classical trajectory method, Molecular beam Simulations, Barrier height, Benchmark
File Description: application/pdf
Relation: lucris-id: 1264562415; https://hdl.handle.net/1887/3628451
Availability: https://hdl.handle.net/1887/3628451
Superior Title: CHEMPHYSCHEM
Subject Terms: adsorbate solvation, density functional theory, near-surface alloys, oxygen reduction reaction, platinum
File Description: application/pdf
Relation: lucris-id: 120667408; https://hdl.handle.net/1887/80614
Authors: Govindarajan, N., Koper, M.T.M., Meijer, E.J., Calle-Vallejo, F.
Superior Title: ACS Catalysis
Subject Terms: scaling relations, catalyst optimization, oxygen evolution, electrochemical-step symmetry index, volcano-type activity plot, density functional theory
File Description: application/pdf
Relation: lucris-id: 120593915; https://hdl.handle.net/1887/3188862
Authors: Bouwman, J., Horst, S., Oomens, J.
Superior Title: CHEMPHYSCHEM
Subject Terms: carbocations, density functional theory, IR spectroscopy, mass spectrometry, structure elucidation
File Description: application/pdf
Relation: lucris-id: 99082563; https://hdl.handle.net/1887/69300
Authors: Briquet, L.G.V., Sarwar, M., Mugo, J., Jones, G., Calle Vallejo, F.
Contributors: Calle-Vallejo, F.
Subject Terms: adsorption energy, density functional theory, oxygen evolution reaction, scaling relations, volcano plot
Relation: lucris-id: 57515678; https://hdl.handle.net/1887/3201807
Authors: Rasti, S.
Contributors: Kroes, G.J., Meyer, J., Ubbink, M. (Committee member), Koper, M.T.M. (Committee member), Jónsson, H. (Committee member), Cuppen, H.M. (Committee member), Lamberts, A.L.M. (Committee member), Leiden University
Subject Terms: Density Functional Theory, Force Fields, Ice Phases, Nuclear Quantum Effects, Zero-point Energy, Isotopes of ice
File Description: application/pdf
Relation: lucris-id: 515057389; https://hdl.handle.net/1887/3484763
Availability: https://hdl.handle.net/1887/3484763
Authors: Hanselman, S.R.
Contributors: Koper, M.T.M., Calle-Vallejo, F., Kroes, G.J. (Committee member), Doblhoff-Dier, K. (Committee member), Filot, I. (Committee member), Rossmeisl, J. (Committee member), Ubbink, M. (Committee member), Leiden University
Subject Terms: Density functional theory, Surface chemistry, Graphene, Cathodic corrosion, CO2 reduction, Solvation modelling, Sustainable energy storage, Transition metal catalysts
File Description: application/pdf
Relation: lucris-id: 516508701; https://hdl.handle.net/1887/3503522
Availability: https://hdl.handle.net/1887/3503522
Authors: Bukas, V.J., Mitra, S., Meyer, J., Reuter, K.
Superior Title: Journal of Chemical Physics -- The Journal of Chemical Physics
Subject Terms: Adsorption, density functional theory, Dissociation energies, Molecular dissociation, Surface dynamics
File Description: application/pdf
Relation: http://scitation.aip.org/content/aip/journal/jcp/143/3/10.1063/1.4926989; lucris-id: 2576217; https://hdl.handle.net/1887/37570
Superior Title: ACS Catalysis
Subject Terms: oxygen evolution reaction, nickel double hydroxides, transition-metal doping, cyclic voltammetry, rotating-disk electrode, electrocatalysis, density functional theory, volcano plot
File Description: application/pdf
Relation: lucris-id: 12256569; https://hdl.handle.net/1887/3196743
Authors: Smeets, E.W.F.
Contributors: Kroes, G.J., Somers, M.F., Overkleeft, H.S. (Committee member), Bouwman, E. (Committee member), Hemert, M.C. van (Committee member), Auerbach, D.J. (Committee member), Voss, J. (Committee member), Leiden University
Subject Terms: Density functional theory, Specific reaction parameter density functionals, Non-local correlation, Generalized gradient approximation, Meta generalized gradient approximation, Quantum dynamics, Quasi-classical trajectory method, Molecular beam, Associative desorption, Transition metal surfaces
File Description: application/pdf
Relation: lucris-id: 403927807; https://hdl.handle.net/1887/3193529
Availability: https://hdl.handle.net/1887/3193529
Authors: Campisi, D.
Contributors: Tielens, A.G.G.M., Kate, I.L. ten, Lamberts, A.L.M., Röttgering, H.J.A. (Committee member), Viti, S. (Committee member), Cuppen, H.M. (Committee member), Horneckaer, L. (Committee member), Rimola, A. (Committee member), Lee, T. (Committee member), Wolthers, M. (Committee member), Leiden University
Subject Terms: PAH, Astrochemistry, Cosmochemistry, Catalysis, Density Functional Theory
File Description: application/pdf
Relation: lucris-id: 429374875; https://hdl.handle.net/1887/3210124
Availability: https://hdl.handle.net/1887/3210124
Authors: Granda Marulanda, L.P.
Contributors: Koper, M.T.M., Calle-Vallejo, F., McCrum, I, Doblhoff-Dier, K. (Committee member), Kroes, G.J. (Committee member), López, N. (Committee member), Meijer, E.J. (Committee member), Leiden University
Subject Terms: Density Functional Theory, Electrocatalysis, Affordable computational methods, Formic Acid Oxidation, CO2 reduction, Pd based catalysts
File Description: application/pdf
Relation: lucris-id: 430759100; https://hdl.handle.net/1887/3217519
Availability: https://hdl.handle.net/1887/3217519
Authors: Karawajczyk, A., Buda, F.
Superior Title: Journal of Biological Inorganic Chemistry
Subject Terms: Bleomycin, Density Functional Theory, Iron Complex, Structural Model
File Description: application/pdf
Relation: lucris-id: 84714851; https://hdl.handle.net/1887/3480074
Authors: Nour Ghassemi, E.
Contributors: Kroes, G.J., Somers, M.F., Overkleeft, H.S. (Committee member), Koper, M.T.M. (Committee member), GroB, A. (Committee member), Groenenboom, G.C. (Committee member), Díaz, C. (Committee member), Groot, I.M.N. (Committee member), Leiden
Subject Terms: Molecular beam, Density functional theory, Quantum dynamics, Classical dynamics, SRP
File Description: application/pdf
Relation: lucris-id: 111340052; https://hdl.handle.net/1887/76855
Availability: https://hdl.handle.net/1887/76855
Authors: Wijzenbroek, M.
Contributors: Kroes, G.J., Brouwer, J. (Committee member), Koper, M.T.M. (Committee member), Fraaije, J.G.E.M. (Committee member), Groß, A. (Committee member), Diaz, C. (Committee member), Juurlink, L.B.F. (Committee member), Meyer, J. (Committee member), Leiden University
Subject Terms: Hydrogen, Dissociation, Metal surface, Dynamics, Density functional theory
File Description: application/pdf
Relation: lucris-id: 2090099; https://hdl.handle.net/1887/39935
Availability: https://hdl.handle.net/1887/39935
Authors: Nattino, F.
Contributors: Kroes, G.J., Leiden University
Subject Terms: Bond selectivity, Mode specificity, Surface-temperature effects, Gas-surface dynamics, Density-functional-theory, Ab-initio-molecular-dynamics
File Description: application/pdf
Relation: lucris-id: 24690047; https://hdl.handle.net/1887/35980
Availability: https://hdl.handle.net/1887/35980
Authors: Groot, I.M.N.
Contributors: Kleyn, A.W., Kroes, G.J., Juurlink, L.B.F., Olsen, R.A., Leiden University
Subject Terms: CO poisoning, Density functional theory, Fundamental heterogeneous catalysis, Hydrogen dissociation, Supersonic molecular beam, Surface science
File Description: application/pdf
Relation: lucris-id: 24278689; https://hdl.handle.net/1887/14503
Availability: https://hdl.handle.net/1887/14503