| Year |
Citation |
Score |
| 2024 |
van Bree RAB, Gerrits N, Kroes GJ. Dissociative chemisorption of O on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach. Faraday Discussions. PMID 38787655 DOI: 10.1039/d3fd00165b |
0.375 |
|
| 2024 |
Powell AD, Gerrits N, Tchakoua T, Somers MF, Busnengo HF, Meyer J, Kroes GJ, Doblhoff-Dier K. Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals. The Journal of Physical Chemistry Letters. 307-315. PMID 38169287 DOI: 10.1021/acs.jpclett.3c02972 |
0.373 |
|
| 2023 |
Tchakoua T, Powell AD, Gerrits N, Somers MF, Doblhoff-Dier K, Busnengo HF, Kroes GJ. Simulating Highly Activated Sticking of H on Al(110): Quantum versus Quasi-Classical Dynamics. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 127: 5395-5407. PMID 36998253 DOI: 10.1021/acs.jpcc.3c00426 |
0.335 |
|
| 2022 |
Gerrits N, Smeets EWF, Vuckovic S, Powell AD, Doblhoff-Dier K, Kroes GJ. Correction to "Density Functional Theory for Molecule-Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not". The Journal of Physical Chemistry Letters. 13: 10575-10576. PMID 36346621 DOI: 10.1021/acs.jpclett.2c03223 |
0.313 |
|
| 2021 |
Gerrits N, Geweke J, Auerbach DJ, Beck RD, Kroes GJ. Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation. The Journal of Physical Chemistry Letters. 7252-7260. PMID 34313445 DOI: 10.1021/acs.jpclett.1c02093 |
0.331 |
|
| 2021 |
Smeets EWF, Kroes GJ. Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H + Cu(111), D + Ag(111), H + Au(111), and D + Pt(111). The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 125: 8993-9010. PMID 34084265 DOI: 10.1021/acs.jpcc.0c11034 |
0.316 |
|
| 2021 |
Kroes GJ. Computational approaches to dissociative chemisorption on metals: towards chemical accuracy. Physical Chemistry Chemical Physics : Pccp. 23: 8962-9048. PMID 33885053 DOI: 10.1039/d1cp00044f |
0.388 |
|
| 2020 |
Powell AD, Kroes GJ, Doblhoff-Dier K. Quantum Monte Carlo calculations on dissociative chemisorption of H + Al(110): Minimum barrier heights and their comparison to DFT values. The Journal of Chemical Physics. 153: 224701. PMID 33317284 DOI: 10.1063/5.0022919 |
0.352 |
|
| 2020 |
Gerrits N, Smeets EWF, Vuckovic S, Powell AD, Doblhoff-Dier K, Kroes GJ. Density Functional Theory for Molecule-Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not. The Journal of Physical Chemistry Letters. 10552-10560. PMID 33295770 DOI: 10.1021/acs.jpclett.0c02452 |
0.352 |
|
| 2020 |
Gerrits N, Geweke J, Smeets EWF, Voss J, Wodtke AM, Kroes G. Closing the Gap Between Experiment and Theory: ReactiveScattering of HCl from Au(111) Journal of Physical Chemistry C. 124: 15944-15960. DOI: 10.1021/Acs.Jpcc.0C03756 |
0.469 |
|
| 2019 |
Smeets EWF, Füchsel G, Kroes GJ. Correction to "Quantum Dynamics of Dissociative Chemisorption of H on the Stepped Cu(211) Surface″. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 31295. PMID 31897267 DOI: 10.1021/Acs.Jpcc.9B11115 |
0.341 |
|
| 2019 |
Gerrits N, Chadwick H, Kroes GJ. Dynamical Study of the Dissociative Chemisorption of CHD on Pd(111). The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 24013-24023. PMID 31602282 DOI: 10.1021/Acs.Jpcc.9B05757 |
0.377 |
|
| 2019 |
Smeets EWF, Füchsel G, Kroes GJ. Quantum Dynamics of Dissociative Chemisorption of H on the Stepped Cu(211) Surface. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 23049-23063. PMID 31565113 DOI: 10.1021/Acs.Jpcc.9B06539 |
0.466 |
|
| 2019 |
Smeets EWF, Voss J, Kroes GJ. Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H + Cu(111) and H + Ag(111). The Journal of Physical Chemistry. A. PMID 31149824 DOI: 10.1021/Acs.Jpca.9B02914 |
0.382 |
|
| 2019 |
Spiering P, Shakouri K, Behler J, Kroes GJ, Meyer J. Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N from Ru(0001). The Journal of Physical Chemistry Letters. PMID 31088059 DOI: 10.1021/Acs.Jpclett.9B00523 |
0.442 |
|
| 2019 |
Ghassemi EN, Somers MF, Kroes GJ. Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H on Pt(111). The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 10406-10418. PMID 31049122 DOI: 10.1021/Acs.Jpcc.9B00981 |
0.46 |
|
| 2019 |
Chadwick H, Gutiérrez-González A, Beck RD, Kroes GJ. Transferability of the SRP32-vdW specific reaction parameter functional to CHD dissociation on Pt(110)-(2 × 1). The Journal of Chemical Physics. 150: 124702. PMID 30927879 DOI: 10.1063/1.5081005 |
0.477 |
|
| 2019 |
Gerrits N, Shakouri K, Behler J, Kroes GJ. Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD + Cu(111). The Journal of Physical Chemistry Letters. PMID 30922058 DOI: 10.1021/Acs.Jpclett.9B00560 |
0.496 |
|
| 2019 |
Ghassemi EN, Smeets EWF, Somers MF, Kroes GJ, Groot IMN, Juurlink LBF, Füchsel G. Transferability of the Specific Reaction Parameter Density Functional for H + Pt(111) to H + Pt(211). The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 2973-2986. PMID 30792827 DOI: 10.1021/Acs.Jpcc.8B11018 |
0.52 |
|
| 2019 |
Füchsel G, Zhou X, Jiang B, Juaristi JI, Alducin M, Guo H, Kroes GJ. Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 2287-2299. PMID 30740194 DOI: 10.1021/Acs.Jpcc.8B10686 |
0.516 |
|
| 2019 |
Migliorini D, Chadwick H, Nattino F, Gutiérrez-González A, Dombrowski E, High EA, Guo H, Utz AL, Jackson B, Beck RD, Kroes GJ. Correction to "Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces". The Journal of Physical Chemistry Letters. 661-662. PMID 30698449 DOI: 10.1021/Acs.Jpclett.9B00186 |
0.417 |
|
| 2019 |
Gerrits N, Kroes GJ. An AIMD study of dissociative chemisorption of methanol on Cu(111) with implications for formaldehyde formation. The Journal of Chemical Physics. 150: 024706. PMID 30646727 DOI: 10.1063/1.5070129 |
0.459 |
|
| 2019 |
Gerrits N, Kroes G. Curious Mechanism of the Dissociative Chemisorption of Ammonia on Ru(0001) Journal of Physical Chemistry C. 123: 28291-28300. DOI: 10.1021/Acs.Jpcc.9B09121 |
0.428 |
|
| 2019 |
Chadwick H, Gutiérrez-González A, Beck RD, Kroes G. CHD3 Dissociation on the Kinked Pt(210) Surface : A Comparison of Experiment and Theory Journal of Physical Chemistry C. 123: 14530-14539. DOI: 10.1021/Acs.Jpcc.9B03051 |
0.515 |
|
| 2018 |
Migliorini D, Nattino F, Tiwari AK, Kroes GJ. HOD on Ni(111): molecular dynamics prediction of molecular beam experiments. The Journal of Chemical Physics. 149: 244706. PMID 30599742 DOI: 10.1063/1.5059357 |
0.399 |
|
| 2018 |
Gerrits N, Migliorini D, Kroes GJ. Dissociation of CHD on Cu(111), Cu(211), and single atom alloys of Cu(111). The Journal of Chemical Physics. 149: 224701. PMID 30553257 DOI: 10.1063/1.5053990 |
0.396 |
|
| 2018 |
Shakouri K, Behler J, Meyer J, Kroes GJ. Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N on Ru(0001). The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 122: 23470-23480. PMID 30364480 DOI: 10.1021/Acs.Jpcc.8B06729 |
0.469 |
|
| 2018 |
Nour Ghassemi E, Somers M, Kroes GJ. Test of the Transferability of the Specific Reaction Parameter Functional for H + Cu(111) to D + Ag(111). The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 122: 22939-22952. PMID 30344838 DOI: 10.1021/Acs.Jpcc.8B05658 |
0.49 |
|
| 2018 |
Chadwick H, Gutiérrez-González A, Migliorini D, Beck RD, Kroes GJ. Incident Angle Dependence of CHD Dissociation on the Stepped Pt(211) Surface. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 122: 19652-19660. PMID 30197724 DOI: 10.1021/Acs.Jpcc.8B05887 |
0.483 |
|
| 2018 |
Migliorini D, Chadwick H, Kroes GJ. Methane on a stepped surface: Dynamical insights on the dissociation of CHD on Pt(111) and Pt(211). The Journal of Chemical Physics. 149: 094701. PMID 30195319 DOI: 10.1063/1.5046065 |
0.488 |
|
| 2018 |
Chadwick H, Migliorini D, Kroes GJ. CHD dissociation on Pt(111): A comparison of the reaction dynamics based on the PBE functional and on a specific reaction parameter functional. The Journal of Chemical Physics. 149: 044701. PMID 30068208 DOI: 10.1063/1.5039458 |
0.375 |
|
| 2018 |
Kroes GJ, Wijzenbroek M, Manson JR. Possible effect of static surface disorder on diffractive scattering of H from Ru(0001): Comparison between theory and experiment. The Journal of Chemical Physics. 147: 244705. PMID 29289150 DOI: 10.1063/1.5011741 |
0.357 |
|
| 2018 |
Wijzenbroek M, Kroes GJ. An ab initio molecular dynamics study of D2 dissociation on CO-precovered Ru(0001). Physical Chemistry Chemical Physics : Pccp. 18: 21190-201. PMID 27140678 DOI: 10.1039/c6cp00291a |
0.438 |
|
| 2018 |
Doblhoff-Dier K, Kroes G, Libisch F. Density functional embedding for periodic and nonperiodic diffusion Monte Carlo calculations Physical Review B. 98: 85138. DOI: 10.1103/Physrevb.98.085138 |
0.361 |
|
| 2017 |
Füchsel G, Cao K, Er S, Smeets EWF, Kleyn AW, Juurlink LBF, Kroes GJ. Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211). The Journal of Physical Chemistry Letters. 170-175. PMID 29262681 DOI: 10.1021/Acs.Jpclett.7B03097 |
0.39 |
|
| 2017 |
Zhou X, Nattino F, Zhang Y, Chen J, Kroes GJ, Guo H, Jiang B. Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 29115358 DOI: 10.1039/C7Cp05993K |
0.471 |
|
| 2017 |
Migliorini D, Chadwick HJ, Nattino F, Gutiérrez-Gonzáles A, Dombrowski E, High EA, Guo H, Utz AL, Jackson BE, Beck RD, Kroes GJ. Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition Metal Surfaces. The Journal of Physical Chemistry Letters. PMID 28817773 DOI: 10.1021/Acs.Jpclett.7B01905 |
0.494 |
|
| 2017 |
Kroes GJ, Juaristi JI, Alducin M. Vibrational Excitation of H2 Scattering from Cu(111): Effects of Surface Temperature and of Allowing Energy Exchange with the Surface. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 13617-13633. PMID 28729891 DOI: 10.1021/Acs.Jpcc.7B01096 |
0.493 |
|
| 2017 |
Doblhoff-Dier K, Meyer J, Hoggan PE, Kroes GJ. Quantum Monte Carlo Calculations on a Benchmark Molecule - Metal Surface Reaction: H2 + Cu(111). Journal of Chemical Theory and Computation. PMID 28514594 DOI: 10.1021/Acs.Jctc.7B00344 |
0.491 |
|
| 2017 |
Godsi O, Corem G, Alkoby Y, Cantin JT, Krems RV, Somers MF, Meyer J, Kroes GJ, Maniv T, Alexandrowicz G. A general method for controlling and resolving rotational orientation of molecules in molecule-surface collisions. Nature Communications. 8: 15357. PMID 28480890 DOI: 10.1038/Ncomms15357 |
0.428 |
|
| 2017 |
Shakouri K, Behler J, Meyer J, Kroes GJ. Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2+Ru(0001). The Journal of Physical Chemistry Letters. PMID 28441867 DOI: 10.1021/Acs.Jpclett.7B00784 |
0.479 |
|
| 2017 |
Mallikarjun Sharada S, Bligaard T, Luntz AC, Kroes G, Nørskov JK. SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces The Journal of Physical Chemistry C. 121: 19807-19815. DOI: 10.1021/Acs.Jpcc.7B05677 |
0.432 |
|
| 2017 |
Ghassemi EN, Wijzenbroek M, Somers MF, Kroes G. Chemically accurate simulation of dissociative chemisorption of D 2 on Pt(1 1 1) Chemical Physics Letters. 683: 329-335. DOI: 10.1016/J.Cplett.2016.12.059 |
0.421 |
|
| 2016 |
Wijzenbroek M, Helstone D, Meyer J, Kroes GJ. Dynamics of H2 dissociation on the close-packed (111) surface of the noblest metal: H2 + Au(111). The Journal of Chemical Physics. 145: 144701. PMID 27782530 DOI: 10.1063/1.4964486 |
0.518 |
|
| 2016 |
Nattino F, Galparsoro O, Costanzo F, Díez Muiño R, Alducin M, Kroes GJ. Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model. The Journal of Chemical Physics. 144: 244708. PMID 27369534 DOI: 10.1063/1.4954773 |
0.459 |
|
| 2016 |
Nattino F, Migliorini D, Kroes GJ, Dombrowski E, High EA, Killelea DR, Utz AL. Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction. The Journal of Physical Chemistry Letters. PMID 27284787 DOI: 10.1021/Acs.Jpclett.6B01022 |
0.481 |
|
| 2016 |
Migliorini D, Nattino F, Kroes GJ. Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems. The Journal of Chemical Physics. 144: 084702. PMID 26931713 DOI: 10.1063/1.4942198 |
0.492 |
|
| 2016 |
Füchsel G, Thomas PS, den Uyl J, Öztürk Y, Nattino F, Meyer HD, Kroes GJ. Rotational effects on the dissociation dynamics of CHD3 on Pt(111). Physical Chemistry Chemical Physics : Pccp. PMID 26925965 DOI: 10.1039/C5Cp07898A |
0.669 |
|
| 2016 |
Nattino F, Migliorini D, Bonfanti M, Kroes GJ. Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional. The Journal of Chemical Physics. 144: 044702. PMID 26827223 DOI: 10.1063/1.4939520 |
0.499 |
|
| 2016 |
Füchsel G, Cueto Md, Díaz C, Kroes G. Enigmatic HCl + Au(111) Reaction: A Puzzle for Theory and Experiment Journal of Physical Chemistry C. 120: 25760-25779. DOI: 10.1021/Acs.Jpcc.6B07453 |
0.504 |
|
| 2015 |
Kroes GJ. Toward a Database of Chemically Accurate Barrier Heights for Reactions of Molecules with Metal Surfaces. The Journal of Physical Chemistry Letters. 6: 4106-14. PMID 26722785 DOI: 10.1021/Acs.Jpclett.5B01344 |
0.466 |
|
| 2015 |
Wijzenbroek M, Klein DM, Smits B, Somers MF, Kroes GJ. Performance of a Non-Local van der Waals Density Functional on the Dissociation of H2 on Metal Surfaces. The Journal of Physical Chemistry. A. PMID 26258988 DOI: 10.1021/Acs.Jpca.5B06008 |
0.531 |
|
| 2015 |
Kroes GJ, Díaz C. Quantum and classical dynamics of reactive scattering of H2 from metal surfaces. Chemical Society Reviews. PMID 26235525 DOI: 10.1039/C5Cs00336A |
0.554 |
|
| 2015 |
Nattino F, Costanzo F, Kroes GJ. N2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons. The Journal of Chemical Physics. 142: 104702. PMID 25770552 DOI: 10.1063/1.4913979 |
0.513 |
|
| 2015 |
Arasa C, Koning J, Kroes GJ, Walsh C, Van Dishoeck EF. Photodesorption of H2O, HDO, and D2O ice and its impact on fractionation Astronomy and Astrophysics. 575. DOI: 10.1051/0004-6361/201322695 |
0.305 |
|
| 2014 |
Nattino F, Ueta H, Chadwick H, van Reijzen ME, Beck RD, Jackson B, van Hemert MC, Kroes GJ. Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas-Surface Reaction. The Journal of Physical Chemistry Letters. 5: 1294-9. PMID 26269970 DOI: 10.1021/Jz500233N |
0.527 |
|
| 2014 |
Nattino F, Genova A, Guijt M, Muzas AS, Díaz C, Auerbach DJ, Kroes GJ. Dissociation and recombination of D₂ on Cu(111): ab initio molecular dynamics calculations and improved analysis of desorption experiments. The Journal of Chemical Physics. 141: 124705. PMID 25273459 DOI: 10.1063/1.4896058 |
0.486 |
|
| 2014 |
Kroes GJ, Pavanello M, Blanco-Rey M, Alducin M, Auerbach DJ. Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111). The Journal of Chemical Physics. 141: 054705. PMID 25106598 DOI: 10.1063/1.4891483 |
0.34 |
|
| 2014 |
Jackson B, Nattino F, Kroes GJ. Dissociative chemisorption of methane on metal surfaces: tests of dynamical assumptions using quantum models and ab initio molecular dynamics. The Journal of Chemical Physics. 141: 054102. PMID 25106565 DOI: 10.1063/1.4891327 |
0.496 |
|
| 2014 |
Wijzenbroek M, Kroes GJ. The effect of the exchange-correlation functional on H2 dissociation on Ru(0001). The Journal of Chemical Physics. 140: 084702. PMID 24588186 DOI: 10.1063/1.4865946 |
0.4 |
|
| 2014 |
Nattino F, Ueta H, Chadwick H, Van Reijzen ME, Beck RD, Jackson B, Van Hemert MC, Kroes GJ. Ab initio molecular dynamics calculations versus quantum-state-resolved experiments on CHD3 + Pt(111): New insights into a prototypical gas-surface reaction Journal of Physical Chemistry Letters. 5: 1294-1299. DOI: 10.1021/jz500233n |
0.353 |
|
| 2014 |
Costanzo F, Van Hemert MC, Kroes GJ. Promoting effect of carbon surfaces on H2 dissociation on Aln clusters by first principles calculations Journal of Physical Chemistry C. 118: 513-522. DOI: 10.1021/Jp410482X |
0.418 |
|
| 2013 |
Boereboom JM, Wijzenbroek M, Somers MF, Kroes GJ. Towards a specific reaction parameter density functional for reactive scattering of H2 from Pd(111). The Journal of Chemical Physics. 139: 244707. PMID 24387388 DOI: 10.1063/1.4851355 |
0.372 |
|
| 2013 |
Mondal A, Wijzenbroek M, Bonfanti M, Díaz C, Kroes GJ. Thermal lattice expansion effect on reactive scattering of H2 from Cu(111) at T(s) = 925 K. The Journal of Physical Chemistry. A. 117: 8770-81. PMID 23763274 DOI: 10.1021/Jp4042183 |
0.486 |
|
| 2013 |
Koning J, Kroes GJ, Arasa C. Isotope effects on the photodesorption processes of X2O (X = H,D) and HOD ice. The Journal of Chemical Physics. 138: 104701. PMID 23514507 DOI: 10.1063/1.4793733 |
0.383 |
|
| 2013 |
Sementa L, Wijzenbroek M, van Kolck BJ, Somers MF, Al-Halabi A, Busnengo HF, Olsen RA, Kroes GJ, Rutkowski M, Thewes C, Kleimeier NF, Zacharias H. Reactive scattering of H2 from Cu(100): comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment. The Journal of Chemical Physics. 138: 044708. PMID 23387616 DOI: 10.1063/1.4776224 |
0.416 |
|
| 2013 |
Pavanello M, Auerbach DJ, Wodtke AM, Blanco-Rey M, Alducin M, Kroes GJ. Adiabatic energy loss in hyperthermal h atom collisions with Cu and Au: A basis for testing the importance of nonadiabatic energy loss Journal of Physical Chemistry Letters. 4: 3735-3740. DOI: 10.1021/Jz401955R |
0.455 |
|
| 2013 |
Marashdeh A, Casolo S, Sementa L, Zacharias H, Kroes GJ. Surface temperature effects on dissociative chemisorption of H2 on Cu(100) Journal of Physical Chemistry C. 117: 8851-8863. DOI: 10.1021/Jp401311K |
0.52 |
|
| 2013 |
Marashdeh A, Versluis JWI, Valdés A, Olsen RA, Løvvik OM, Kroes GJ. Effect of transition metal dopants on initial mass transport in the dehydrogenation of NaAlH4: Density functional theory study Journal of Physical Chemistry C. 117: 3-14. DOI: 10.1021/Jp301199E |
0.365 |
|
| 2012 |
Kroes GJ. Towards chemically accurate simulation of molecule-surface reactions. Physical Chemistry Chemical Physics : Pccp. 14: 14966-81. PMID 23037951 DOI: 10.1039/C2Cp42471A |
0.517 |
|
| 2012 |
Nattino F, Díaz C, Jackson B, Kroes GJ. Effect of surface motion on the rotational quadrupole alignment parameter of D2 reacting on Cu(111). Physical Review Letters. 108: 236104. PMID 23003976 DOI: 10.1103/Physrevlett.108.236104 |
0.371 |
|
| 2012 |
Muzas AS, Juaristi JI, Alducin M, Díez Muiño R, Kroes GJ, Díaz C. Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): adiabatic versus non-adiabatic dynamics. The Journal of Chemical Physics. 137: 064707. PMID 22897302 DOI: 10.1063/1.4742907 |
0.357 |
|
| 2012 |
Thomas PS, Somers MF, Hoekstra AW, Kroes GJ. Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces. Physical Chemistry Chemical Physics : Pccp. 14: 8628-43. PMID 22596090 DOI: 10.1039/C2Cp40173H |
0.655 |
|
| 2012 |
Chen JC, Ramos M, Arasa C, Juanes-Marcos JC, Somers MF, Martínez AE, Díaz C, Olsen RA, Kroes GJ. Dynamics of H2 dissociation on the 1/2 ML c(2 × 2)-Ti/Al(100) surface. Physical Chemistry Chemical Physics : Pccp. 14: 3234-47. PMID 22294155 DOI: 10.1039/C2Cp23693A |
0.499 |
|
| 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 |
0.331 |
|
| 2012 |
Valdés A, Kroes GJ. Theoretical investigation of two H 2 molecules inside the cages of the structure H clathrate hydrate Journal of Physical Chemistry C. 116: 21664-21672. DOI: 10.1021/Jp305742E |
0.449 |
|
| 2011 |
Churchard AJ, Banach E, Borgschulte A, Caputo R, Chen JC, Clary D, Fijalkowski KJ, Geerlings H, Genova RV, Grochala W, Jaro? T, Juanes-Marcos JC, Kasemo B, Kroes GJ, Ljubi? I, et al. A multifaceted approach to hydrogen storage. Physical Chemistry Chemical Physics : Pccp. 13: 16955-72. PMID 21887432 DOI: 10.1039/C1Cp22312G |
0.496 |
|
| 2011 |
Frankcombe TJ, Kroes GJ. A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials. Physical Chemistry Chemical Physics : Pccp. 13: 13410-20. PMID 21709922 DOI: 10.1039/C0Cp02702B |
0.353 |
|
| 2011 |
Nieto P, Farías D, Miranda R, Luppi M, Baerends EJ, Somers MF, van der Niet MJ, Olsen RA, Kroes GJ. Diffractive and reactive scattering of H2 from Ru(0001): experimental and theoretical study. Physical Chemistry Chemical Physics : Pccp. 13: 8583-97. PMID 21487588 DOI: 10.1039/C0Cp02425B |
0.402 |
|
| 2011 |
Chen JC, Juanes-Marcos JC, Woittequand S, Somers MF, Díaz C, Olsen RA, Kroes GJ. Six-dimensional quasiclassical and quantum dynamics of H2 dissociation on the c(2 × 2)-Ti/Al(100) surface. The Journal of Chemical Physics. 134: 114708. PMID 21428657 DOI: 10.1063/1.3567397 |
0.507 |
|
| 2011 |
Bonfanti M, Díaz C, Somers MF, Kroes GJ. Hydrogen dissociation on Cu(111): the influence of lattice motion. Part I. Physical Chemistry Chemical Physics : Pccp. 13: 4552-61. PMID 21279192 DOI: 10.1039/C0Cp01746A |
0.442 |
|
| 2011 |
Valdés Á, Kroes GJ. Translation-rotation energy levels of one H2 molecule inside the small, medium and large cages of the structure H clathrate hydrate. Physical Chemistry Chemical Physics : Pccp. 13: 2935-44. PMID 21165482 DOI: 10.1039/C0Cp01804J |
0.43 |
|
| 2010 |
Kroes GJ, Díaz C, Pijper E, Olsen RA, Auerbach DJ. Apparent failure of the Born-Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copper. Proceedings of the National Academy of Sciences of the United States of America. 107: 20881-6. PMID 21078960 DOI: 10.1073/Pnas.1001098107 |
0.504 |
|
| 2010 |
Krishnamohan GP, Olsen RA, Kroes GJ, Gatti F, Woittequand S. Quantum dynamics of dissociative chemisorption of CH(4) on Ni(111): Influence of the bending vibration. The Journal of Chemical Physics. 133: 144308. PMID 20950001 DOI: 10.1063/1.3491031 |
0.376 |
|
| 2010 |
Prasanna KG, Olsen RA, Valdés A, Kroes GJ. Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH(4) on Ni(111): a 15 dimensional study. Physical Chemistry Chemical Physics : Pccp. 12: 7654-61. PMID 20532358 DOI: 10.1039/B924669J |
0.4 |
|
| 2010 |
Díaz C, Olsen RA, Auerbach DJ, Kroes GJ. Six-dimensional dynamics study of reactive and non reactive scattering of H(2) from Cu(111) using a chemically accurate potential energy surface. Physical Chemistry Chemical Physics : Pccp. 12: 6499-519. PMID 20473432 DOI: 10.1039/c001956a |
0.461 |
|
| 2010 |
Groot IM, Juanes-Marcos JC, Olsen RA, Kroes GJ. A theoretical study of H(2) dissociation on (sq.rt(3) x sq.rt(3))R30 degrees CO/Ru(0001). The Journal of Chemical Physics. 132: 144704. PMID 20406007 DOI: 10.1063/1.3378278 |
0.395 |
|
| 2010 |
Groot IM, Juanes-Marcos JC, Díaz C, Somers MF, Olsen RA, Kroes GJ. Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results. Physical Chemistry Chemical Physics : Pccp. 12: 1331-40. PMID 20119611 DOI: 10.1039/B919419C |
0.476 |
|
| 2010 |
Díaz C, Olsen RA, Busnengo HF, Kroes GJ. Dynamics on six-dimensional potential energy surfaces for H 2/Cu(111): Corrugation reducing procedure versus modified shepard interpolation method and PW91 versus RPBE Journal of Physical Chemistry C. 114: 11192-11201. DOI: 10.1021/jp1027096 |
0.32 |
|
| 2009 |
Díaz C, Pijper E, Olsen RA, Busnengo HF, Auerbach DJ, Kroes GJ. Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111). Science (New York, N.Y.). 326: 832-4. PMID 19892978 DOI: 10.1126/science.1178722 |
0.46 |
|
| 2009 |
Valdés A, Kroes GJ. First principles study of the photo-oxidation of water on tungsten trioxide (WO3). The Journal of Chemical Physics. 130: 114701. PMID 19317549 DOI: 10.1063/1.3088845 |
0.303 |
|
| 2009 |
Chen JG, Juanes-Marcos JC, Al-Halabi A, Olsen RA, Kroes GJ. A Theoretical study of H2 reacting on Ti/Al(100) surfaces Journal of Physical Chemistry C. 113: 11027-11034. DOI: 10.1021/Jp809636J |
0.428 |
|
| 2008 |
Kroes GJ. Frontiers in surface scattering simulations. Science (New York, N.Y.). 321: 794-7. PMID 18687953 DOI: 10.1126/Science.1157717 |
0.487 |
|
| 2008 |
Marashdeh A, Olsen RA, Løvvik OM, Kroes GJ. Density functional theory study of the TiH2 interaction with a NaAlH4 cluster Journal of Physical Chemistry C. 112: 15759-15764. DOI: 10.1021/Jp074797T |
0.382 |
|
| 2007 |
Kroes GJ, Pijper E, Salin A. Dissociative chemisorption of H2 on the Cu(110) surface: a quantum and quasiclassical dynamical study. The Journal of Chemical Physics. 127: 164722. PMID 17979386 DOI: 10.1063/1.2798112 |
0.371 |
|
| 2007 |
Frankcombe TJ, Kroes GJ. Molecular dynamics simulations of type-sII hydrogen clathrate hydrate close to equilibrium conditions Journal of Physical Chemistry C. 111: 13044-13052. DOI: 10.1021/Jp071006E |
0.306 |
|
| 2007 |
Marashdeh A, Olsen RA, Løvvik OM, Kroes GJ. NaAlH4 clusters with two titanium atoms added Journal of Physical Chemistry C. 111: 8206-8213. DOI: 10.1021/Jp067083B |
0.33 |
|
| 2006 |
Qu ZW, Kroes GJ. Theoretical study of adsorption of O((3)P) and H(2)O on the rutile TiO(2)(110) surface. The Journal of Physical Chemistry. B. 110: 23306-14. PMID 17107180 DOI: 10.1021/Jp065028X |
0.32 |
|
| 2006 |
Díaz C, Vincent JK, Krishnamohan GP, Olsen RA, Kroes GJ, Honkala K, Norskov JK. Reactive and nonreactive scattering of N2 from Ru(0001): a six-dimensional adiabatic study. The Journal of Chemical Physics. 125: 114706. PMID 16999500 DOI: 10.1063/1.2229197 |
0.384 |
|
| 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 |
0.511 |
|
| 2006 |
Valero R, Kroes GJ, Ekinci Y, Toennies JP. Rotational transitions and diffraction in D2 scattering from the LiF(001) surface: theory and experiment. The Journal of Chemical Physics. 124: 234707. PMID 16821941 DOI: 10.1063/1.2208361 |
0.395 |
|
| 2006 |
Díaz C, Vincent JK, Krishnamohan GP, Olsen RA, Kroes GJ, Honkala K, Nørskov JK. Multidimensional effects on dissociation of N2 on Ru(0001). Physical Review Letters. 96: 096102. PMID 16606281 DOI: 10.1103/Physrevlett.96.096102 |
0.382 |
|
| 2006 |
Crespos C, Meyer HD, Mowrey RC, Kroes GJ. Multiconfiguration time-dependent Hartree method applied to molecular dissociation on surfaces: H2 + Pt(111). The Journal of Chemical Physics. 124: 74706. PMID 16497069 DOI: 10.1063/1.2171246 |
0.382 |
|
| 2006 |
Andersson S, Al-Halabi A, Kroes GJ, van Dishoeck EF. Molecular-dynamics study of photodissociation of water in crystalline and amorphous ices. The Journal of Chemical Physics. 124: 64715. PMID 16483237 DOI: 10.1063/1.2162901 |
0.331 |
|
| 2006 |
Nieto P, Pijper E, Barredo D, Laurent G, Olsen RA, Baerends EJ, Kroes GJ, Farías D. Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabatic. Science (New York, N.Y.). 312: 86-9. PMID 16469880 DOI: 10.1126/Science.1123057 |
0.452 |
|
| 2006 |
Al-Halabi A, Sanfelix PC, Holloway S, Kroes GJ, Darling GR. Protons colliding with ice: Bouncing, sticking, splashing Surface Science. 600: 4247-4250. DOI: 10.1016/J.Susc.2006.01.151 |
0.415 |
|
| 2006 |
Marashdeh A, Olsen RA, Løvvik OM, Kroes GJ. A density functional theory study of Ti-doped NaAlH4 clusters Chemical Physics Letters. 426: 180-186. DOI: 10.1016/J.Cplett.2006.05.098 |
0.309 |
|
| 2006 |
Frankcombe TJ, Kroes GJ. The H-D isotope effect in the stability of lithium alanate Chemical Physics Letters. 423: 102-105. DOI: 10.1016/J.Cplett.2006.03.058 |
0.34 |
|
| 2006 |
Valero R, Kroes GJ. Identifying spectator bonds in modeling reactions: OH + CO → H + CO2 Chemical Physics Letters. 417: 43-47. DOI: 10.1016/J.Cplett.2005.09.121 |
0.411 |
|
| 2005 |
Frankcombe TJ, Kroes GJ, Choly NI, Kaxiras E. Orbital-free density functional theory applied to NaAlH4. The Journal of Physical Chemistry. B. 109: 16554-62. PMID 16853104 DOI: 10.1021/Jp050191Y |
0.381 |
|
| 2005 |
Valenzano L, van Hemert MC, Kroes GJ. Photodissociation of the water dimer: three-dimensional quantum dynamics studies on diabatic potential-energy surfaces. The Journal of Chemical Physics. 123: 34303. PMID 16080733 DOI: 10.1063/1.1961614 |
0.409 |
|
| 2005 |
Nave S, Lemoine D, Somers MF, Kingma SM, Kroes GJ. Six-dimensional quantum dynamics of (v=0,j=0)D2 and of (v=1,j=0)H2 scattering from Cu111. The Journal of Chemical Physics. 122: 214709. PMID 15974764 DOI: 10.1063/1.1902944 |
0.512 |
|
| 2005 |
Díaz C, Busnengo HF, Rivière P, Farías D, Nieto P, Somers MF, Kroes GJ, Salin A, Martín F. A classical dynamics method for H2 diffraction from metal surfaces. The Journal of Chemical Physics. 122: 154706. PMID 15945655 DOI: 10.1063/1.1878613 |
0.395 |
|
| 2005 |
Sanfelix PC, Al-Halabi A, Darling GR, Holloway S, Kroes GJ. Protons colliding with crystalline ice: proton reflection and collision induced water desorption at low incidence energies. Journal of the American Chemical Society. 127: 3944-51. PMID 15771531 DOI: 10.1021/Ja040171U |
0.383 |
|
| 2005 |
Vincent JK, Olsen RA, Kroes GJ, Luppi M, Luppi M, Baerends EJ. Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Ru(0001). The Journal of Chemical Physics. 122: 44701. PMID 15740277 DOI: 10.1063/1.1834914 |
0.505 |
|
| 2005 |
Kroes GJ, Somers MF. Six-dimensional dynamics of dissociative chemisorption of H2 on metal surfaces Journal of Theoretical and Computational Chemistry. 4: 493-581. DOI: 10.1142/S0219633605001647 |
0.526 |
|
| 2005 |
Nave S, Lemoine D, Somers MF, Kingma SM, Kroes G. Publisher’s Note: “Six-dimensional quantum dynamics of (v=0,j=0)D2 and of (v=1,j=0)H2 scattering from Cu(111)” [J. Chem. Phys. 122, 214709 (2005)] Journal of Chemical Physics. 123: 79901-79901. DOI: 10.1063/1.2033787 |
0.363 |
|
| 2005 |
Vincent JK, Olsen RA, Kroes G, Luppi M, Baerends E. Publisher’s Note: “Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Ru(0001)” [J. Chem. Phys. 122, 044701 (2005)] The Journal of Chemical Physics. 123: 069901. DOI: 10.1063/1.2006668 |
0.368 |
|
| 2005 |
Andersson S, Kroes GJ, Van Dishoeck EF. Photodissociation of water in crystalline ice: A molecular dynamics study Chemical Physics Letters. 408: 415-421. DOI: 10.1016/J.Cplett.2005.04.073 |
0.377 |
|
| 2005 |
Frankcombe TJ, Kroes GJ, Züttel A. Theoretical calculation of the energy of formation of LiBH4 Chemical Physics Letters. 405: 73-78. DOI: 10.1016/J.Cplett.2005.02.017 |
0.396 |
|
| 2004 |
Farías D, Díaz C, Rivière P, Busnengo HF, Nieto P, Somers MF, Kroes GJ, Salin A, Martín F. In-plane and out-of-plane diffraction of H(2) from metal surfaces. Physical Review Letters. 93: 246104. PMID 15697832 |
0.384 |
|
| 2004 |
Somers MF, Olsen RA, Busnengo HF, Baerends EJ, Kroes GJ. Reactive scattering of H2 from Cu(100): six-dimensional quantum dynamics results for reaction and scattering obtained with a new, accurately fitted potential-energy surface. The Journal of Chemical Physics. 121: 11379-87. PMID 15634096 DOI: 10.1063/1.1812743 |
0.415 |
|
| 2004 |
Valero R, McCormack DA, Kroes GJ. New results for the OH (nu = 0,j = 0) + CO (nu = 0,j = 0) --> H + CO2 reaction: Five- and full-dimensional quantum dynamical study on several potential energy surfaces. The Journal of Chemical Physics. 120: 4263-72. PMID 15268595 DOI: 10.1063/1.1644101 |
0.456 |
|
| 2004 |
Crespos C, Collins MA, Pijper E, Kroes GJ. Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H2 + Pt(111). The Journal of Chemical Physics. 120: 2392-404. PMID 15268379 DOI: 10.1063/1.1637337 |
0.448 |
|
| 2004 |
Gardner DO, Al-Halabi A, Kroes GJ. Efficient penetration of the basal plane (0001) face of ice Ih by HF at Ts=150 K: dependence on incidence energy, incidence angle, and rotational energy. The Journal of Chemical Physics. 120: 11796-803. PMID 15268214 DOI: 10.1063/1.1753259 |
0.368 |
|
| 2004 |
Valero R, Kroes GJ. Role of CO vibration in the complex-forming OH+CO→H+CO2 reaction Physical Review a - Atomic, Molecular, and Optical Physics. 70: 040701-1-040701-4. DOI: 10.1103/Physreva.70.040701 |
0.415 |
|
| 2004 |
Valero R, Kroes GJ. Theoretical reaction dynamics study of the effect of vibrational excitation of CO on the OH + CO → H + CO2 reaction Journal of Physical Chemistry A. 108: 8672-8681. DOI: 10.1021/Jp048855B |
0.459 |
|
| 2004 |
Niel Gardner DO, Al-Halabi A, Kroes GJ. The effect of initial rotational energy on the adsorption of CO to the (0001) face of crystalline ice Ih at hyperthermal energies Journal of Physical Chemistry B. 108: 3540-3547. DOI: 10.1021/Jp031013C |
0.42 |
|
| 2004 |
Vincent JK, Olsen RA, Kroes GJ, Baerends EJ. Dissociative chemisorption of H2 on Pt(111): Isotope effect and effects of the rotational distribution and energy dispersion Surface Science. 573: 433-445. DOI: 10.1016/J.Susc.2004.10.010 |
0.371 |
|
| 2004 |
Valero R, Van Hemert MC, Kroes GJ. Classical trajectory study of the HOCO system using a new interpolated ab initio potential energy surface Chemical Physics Letters. 393: 236-244. DOI: 10.1016/J.Cplett.2004.06.036 |
0.489 |
|
| 2004 |
Crespos C, Collins MA, Pijper E, Kroes GJ. Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H2+Pt(111) Journal of Chemical Physics. 120: 2392-2404. |
0.385 |
|
| 2003 |
Kingma SM, Somers MF, Pijper E, Kroes GJ, Olsen RA, Baerends EJ. Diffractive and reactive scattering of (v=0, j=0) HD from Pt(111): Six-dimensional quantum dynamics compared with experiment Journal of Chemical Physics. 118: 4190-4197. DOI: 10.1063/1.1540981 |
0.455 |
|
| 2003 |
Gardner DON, Al-Halabi A, Kroes GJ. Predictions on the effect of initial molecular orientation and rotation on penetration of the (0 0 0 1) face of hexagonal ice by HCl Chemical Physics Letters. 376: 581-587. DOI: 10.1016/S0009-2614(03)01037-6 |
0.358 |
|
| 2003 |
Crespos C, Collins MA, Pijper E, Kroes GJ. Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction: H2 + Pt(1 1 1) Chemical Physics Letters. 376: 566-575. DOI: 10.1016/S0009-2614(03)01033-9 |
0.504 |
|
| 2003 |
McCormack DA, Kroes G. Erratum to: ‘Full-dimensional quantal initial state-selected reaction probabilities (J=0) for the reaction OH(v=0,j=0)+CO(v=0,j=0)→CO2+H’ [Chem. Phys. Lett. 352 (2002) 281–287] Chemical Physics Letters. 373: 648-649. DOI: 10.1016/S0009-2614(03)00635-3 |
0.341 |
|
| 2002 |
Kroes GJ, Gross A, Baerends EJ, Scheffler M, McCormack DA. Quantum theory of dissociative chemisorption on metal surfaces. Accounts of Chemical Research. 35: 193-200. PMID 11900523 DOI: 10.1021/Ar010104U |
0.499 |
|
| 2002 |
Valero R, Kroes GJ. Theoretical rate constants for the OH+CO→H+CO2 reaction using variational transition state theory on analytical potential energy surfaces Journal of Chemical Physics. 117: 8736-8744. DOI: 10.1063/1.1513467 |
0.413 |
|
| 2002 |
McCormack DA, Kroes GJ. Converged five-dimensional quantum calculations for OH+CO→H+CO2 Journal of Chemical Physics. 116: 4184-4191. DOI: 10.1063/1.1449871 |
0.505 |
|
| 2002 |
Olsen RA, Busnengo HF, Salin A, Somers MF, Kroes GJ, Baerends EJ. Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H2 + Pt(111) and H2 + Cu(100) Journal of Chemical Physics. 116: 3841-3855. DOI: 10.1063/1.1446852 |
0.347 |
|
| 2002 |
Bonn M, Kleyn AW, Kroes GJ. Real time chemical dynamics at surfaces Surface Science. 500: 475-499. DOI: 10.1016/S0039-6028(01)01550-3 |
0.358 |
|
| 2002 |
Somers MF, Kingma SM, Pijper E, Kroes GJ, Lemoine D. Six-dimensional quantum dynamics of scattering of (v = 0, j = 0) H2 and D2 from Cu(1 1 1): Test of two LEPS potential energy surfaces Chemical Physics Letters. 360: 390-399. DOI: 10.1016/S0009-2614(02)00869-2 |
0.332 |
|
| 2002 |
McCormack DA, Kroes GJ. Full-dimensional quantal initial state-selected reaction probabilities (J = 0) for the reaction OH(v = 0, j = 0) + CO(v = 0, j = 0) → CO2 + H Chemical Physics Letters. 352: 281-287. DOI: 10.1016/S0009-2614(01)01458-0 |
0.425 |
|
| 2001 |
McCormack DA, Kroes G, Olsen RA, Groeneveld JA, van Stralen JN, Jan Baerends E, Mowrey RC. Erratum to “Molecular knife throwing: aiming for dissociation at specific surface sites through state-selection [Chem. Phys. Lett. 328 (2000) 317]” Chemical Physics Letters. 346: 347-348. DOI: 10.1016/S0009-2614(01)00968-X |
0.332 |
|
| 2000 |
McCormack DA, Kroes GJ, Olsen RA, Groeneveld JA, van Stralen JN, Baerends EJ, Mowrey RC. Quantum dynamics of the dissociation of H2 on Cu(100): dependence of the site-reactivity on initial rovibrational state. Faraday Discussions. 109-32; discussion 1. PMID 11271987 DOI: 10.1039/B002507K |
0.519 |
|
| 2000 |
McCormack DA, Kroes GJ, Olsen RA, Groeneveld JA, Van Stralen JNP, Baerends EJ, Mowrey RC. Molecular knife throwing: Aiming for dissociation at specific surface sites through state-selection Chemical Physics Letters. 328: 317-324. DOI: 10.1016/S0009-2614(00)00939-8 |
0.498 |
|
| 1999 |
McCormack DA, Kroes G, Olsen RA, Baerends E, Mowrey RC. Rotational Effects in Six-Dimensional Quantum Dynamics for Reaction of H2 on Cu (100). Journal of Chemical Physics. 110: 7008-7020. DOI: 10.1063/1.478606 |
0.518 |
|
| 1999 |
McCormack DA, Kroes G. A classical study of rotational effects in dissociation of H2 on Cu(100) Physical Chemistry Chemical Physics. 1: 1359-1374. DOI: 10.1039/A808276F |
0.498 |
|
| 1999 |
Kroes G. Six-dimensional quantum dynamics of dissociative chemisorption of H2 on metal surfaces Progress in Surface Science. 60: 1-85. DOI: 10.1016/S0079-6816(99)00006-4 |
0.508 |
|
| 1998 |
Mowrey RC, Kroes GJ, Baerends EJ. Dissociative adsorption of H2 on Cu(100): Fixed-site calculations for impact at hollow and top sites The Journal of Chemical Physics. 108: 6906-6915. DOI: 10.1063/1.476105 |
0.329 |
|
| 1998 |
McCormack DA, Kroes G, Baerends E, Mowrey RC. Six-dimensional quantum dynamics of dissociation of rotationally excited H2 on Cu(100) Faraday Discussions. 110: 267-285. DOI: 10.1039/A804213F |
0.53 |
|
| 1998 |
McCormack DA, Kroes G. Accuracy of trajectory methods for activated adsorption of H2 on Cu(100) Chemical Physics Letters. 296: 515-520. DOI: 10.1016/S0009-2614(98)01103-8 |
0.488 |
|
| 1997 |
Kroes GJ, Baerends EJ, Mowrey RC. Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of (v=0,j=0)H2on Cu(100) Physical Review Letters. 78: 3583-3586. DOI: 10.1103/Physrevlett.78.3583 |
0.344 |
|
| 1997 |
Kroes G, Hemert MCv, Billing GD, Neuhauser D. Photodissociation Of Ch2. Vi. Three-Dimensional Quantum Dynamics Of The Dissociation Through The Coupled 2A And 3A States Journal of Chemical Physics. 107: 5757-5770. DOI: 10.1063/1.475130 |
0.387 |
|
| 1997 |
Kroes G, Wall MR, Pang JW, Neuhauser D. Avoiding long propagation times in wave packet calculations on scattering with resonances: A new algorithm involving filter diagonalization Journal of Chemical Physics. 106: 1800-1807. DOI: 10.1063/1.473334 |
0.307 |
|
| 1997 |
Kroes G, Hemert MCv, Billing GD, Neuhauser D. Photodissociation of CH2(13B1) through the coupled 2 A″ and 3 A″ states: quantitative branching ratios for the production of CH + H and C + H2 Chemical Physics Letters. 271: 311-319. DOI: 10.1016/S0009-2614(97)00472-7 |
0.401 |
|
| 1996 |
Kroes G, Neuhauser D. Performance of a time‐independent scattering wave packet technique using real operators and wave functions The Journal of Chemical Physics. 105: 8690-8698. DOI: 10.1063/1.472650 |
0.309 |
|
| 1996 |
Kroes GJ, Wiesenekker G, Baerends EJ, Mowrey RC, Neuhauser D. Dissociative chemisorption of H2 on Cu(100): A four‐dimensional study of the effect of parallel translational motion on the reaction dynamics The Journal of Chemical Physics. 105: 5979-5998. DOI: 10.1063/1.472450 |
0.426 |
|
| 1995 |
Wiesenekker G, Kroes GJ, Baerends EJ, Mowrey RC. Erratum: Dissociation of H2 on Cu(100): Dynamics on a new two‐dimensional potential energy surface [J. Chem. Phys. 102, 3873 (1995)] The Journal of Chemical Physics. 103: 5168-5169. DOI: 10.1063/1.470736 |
0.331 |
|
| 1995 |
Kroes G, Mowrey RC. Scattering of H2by LiF(001) studied using a new model potential. I. Prediction of large differences in diffraction of cold beams of para‐H2and normal‐H2 The Journal of Chemical Physics. 103: 2186-2201. DOI: 10.1063/1.469694 |
0.394 |
|
| 1995 |
Doublet ML, Kroes GJ, Baerends EJ, Rosa A. H2O photodissociation dynamics based on potential energy surfaces from density functional calculations The Journal of Chemical Physics. 103: 2538-2547. DOI: 10.1063/1.469675 |
0.371 |
|
| 1994 |
Kroes G. Photodissociation of CH2: A test case for the light–heavy–light approximation The Journal of Chemical Physics. 101: 5792-5803. DOI: 10.1063/1.467294 |
0.329 |
|
| 1994 |
Beärda RA, Kroes G, Hemert MCv, Heumann B, Schinke R, Dishoeck EFv. Photodissociation of CH2. III. Two‐dimensional dynamics of the dissociation of CH2, CD2, and CHD through the first excited triplet state Journal of Chemical Physics. 100: 1113-1127. DOI: 10.1063/1.466643 |
0.331 |
|
| 1993 |
Kroes G, Dishoeck EFv, Beärda RA, Hemert MCv. Photodissociation of CH2. II. Three‐dimensional wave packet calculations on dissociation through the first excited triplet state Journal of Chemical Physics. 99: 228-236. DOI: 10.1063/1.465800 |
0.404 |
|
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