Articles with public access mandates - Michael GrovesLearn more
Not available anywhere: 10
An automated nudged elastic band method
EL Kolsbjerg, MN Groves, B Hammer
The Journal of Chemical Physics 145, 094107, 2016
Mandates: Danish Council for Independent Research
Remote Activation of Chemical Bonds in Heterogeneous Catalysis
AMH Rasmussen, MN Groves, B Hammer
ACS Catalysis 4 (4), 1182-1188, 2014
Mandates: Danish Council for Independent Research
Pyridine adsorption and diffusion on Pt (111) investigated with density functional theory
EL Kolsbjerg, MN Groves, B Hammer
The Journal of Chemical Physics 144 (16), 2016
Mandates: Danish Council for Independent Research
STM Study of Ketopantolactone/(R)-1-(1-Naphthyl)ethylamine Complexes on Pt(111): Comparison of Prochiral and Enantiomeric Ratios and Examination of the …
Y Dong, K Svane, JC Lemay, MN Groves, PH McBreen
ACS Catalysis 7 (3), 1757-1765, 2017
Mandates: Natural Sciences and Engineering Research Council of Canada, Danish Council …
Ligand-Assisted Carbonyl Bond Activation in Single Diastereomeric Complexes on Platinum
Y Zeng, JC Lemay, Y Dong, J Garcia, MN Groves, PH McBreen
ACS Catalysis 12 (19), 12186-12194, 2022
Mandates: US National Science Foundation, Natural Sciences and Engineering Research …
Neural network-based study of structural, chemical and electronic properties of doped
MR Neupane, J Cruz, JD Weil, MN Groves
Journal of Materials Research 36 (23), 4703-4711, 2021
Mandates: US Department of Defense
Relative Abundances of Surface Diastereomeric Complexes Formed by Two Chiral Modifiers That Differ by a Methyl Group
JC Lemay, Y Dong, V Albert, M Inouye, MN Groves, J Boukouvalas, ...
ACS Catalysis 10 (5), 3034-3041, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada, Fonds de …
Substrate Tumbling in a Chemisorbed Diastereomeric α‐Ketoester/1‐(1‐Naphthyl) ethylamine Complex
Y Dong, JC Lemay, Y Zeng, MN Groves, PH McBreen
Angewandte Chemie 134 (44), e202210076, 2022
Mandates: Natural Sciences and Engineering Research Council of Canada, Fonds de …
Impact of dimensionality and confinement on reaction dynamics and thermodynamics within 1D and 2D nanostructures
M McTaggart, X Li, M Groves, V Shah, M Jugroot, C Malardier-Jugroot
The Journal of Chemical Physics 154 (17), 2021
Mandates: Natural Sciences and Engineering Research Council of Canada
Intermediates and Bimolecular Structures Formed through Thermal and Tip-Induced Partial Dehydrogenation of 2, 2, 2-Trifluoro-1-phenylethanol on Pt (111)
Y Zeng, Y Dong, X Zhang, X Yin, T Tuai, MN Groves, PH McBreen
The Journal of Physical Chemistry C 126 (46), 19667-19675, 2022
Mandates: Natural Sciences and Engineering Research Council of Canada, Fonds de …
Available somewhere: 19
The atomic simulation environment—a Python library for working with atoms
AH Larsen, JJ Mortensen, J Blomqvist, IE Castelli, R Christensen, ...
Journal of Physics: Condensed Matter 29 (27), 273002, 2017
Mandates: German Research Foundation, Villum Foundation, UK Engineering and Physical …
Symmetry-driven band gap engineering in hydrogen functionalized graphene
JH Jørgensen, AG Cabo, R Balog, L Kyhl, MN Groves, AM Cassidy, ...
ACS nano 10 (12), 10798-10807, 2016
Mandates: Danish Council for Independent Research, Swedish Research Council, European …
Combining evolutionary algorithms with clustering toward rational global structure optimization at the atomic scale
MS Jørgensen, MN Groves, B Hammer
Journal of Chemical Theory and Computation 13 (3), 1486-1493, 2017
Mandates: Danish Council for Independent Research
Carboxyl group enhanced CO tolerant GO supported Pt catalysts: DFT and electrochemical analysis
S Sharma, MN Groves, J Fennell, N Soin, SL Horswell, ...
Chemistry of Materials 26 (21), 6142-6151, 2014
Mandates: UK Engineering and Physical Sciences Research Council
Monitoring interconversion between stereochemical states in single chirality-transfer complexes on a platinum surface
G Goubert, Y Dong, MN Groves, JC Lemay, B Hammer, PH McBreen
Nature Chemistry 9 (6), 531-536, 2017
Mandates: Natural Sciences and Engineering Research Council of Canada, Danish Council …
Structure determination of chemisorbed chirality transfer complexes: Accelerated STM analysis and exchange-correlation functional sensitivity
MN Groves, G Goubert, AMH Rasmussen, Y Dong, JC Lemay, ...
Surface science 629, 48-56, 2014
Mandates: Danish Council for Independent Research
Exciting H2 Molecules for Graphene Functionalization
L Kyhl, R Bisson, R Balog, MN Groves, EL Kolsbjerg, AM Cassidy, ...
ACS nano 12 (1), 513-520, 2017
Mandates: US Department of Energy, Danish Council for Independent Research, Villum …
Structure and dynamics of individual diastereomeric complexes on platinum: surface studies related to heterogeneous enantioselective catalysis
Y Dong, G Goubert, MN Groves, JC Lemay, B Hammer, PH McBreen
Accounts of Chemical Research 50 (5), 1163-1170, 2017
Mandates: Natural Sciences and Engineering Research Council of Canada, Danish Council …
Walking-like diffusion of two-footed asymmetric aromatic adsorbates on Pt (111)
G Goubert, AMH Rasmussen, Y Dong, MN Groves, PH McBreen, ...
Surface science 629, 123-131, 2014
Mandates: Danish Council for Independent Research
Single-chiral-catalytic-surface-sites: STM and DFT study of stereodirecting complexes formed between (R)-1-(1-naphthyl) ethylamine and ketopantolactone on Pt (111)
K Svane, Y Dong, MN Groves, V Demers-Carpentier, JC Lemay, ...
Catalysis Science & Technology 5 (2), 743-753, 2015
Mandates: Danish Council for Independent Research
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