COMPASS: Double-ended saddle point search as a constrained optimization problem
Sommer-Jörgensen, Martin, Goedecker, Stefan
Published in The Journal of chemical physics (14.02.2024)
Published in The Journal of chemical physics (14.02.2024)
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General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer
Ko, Tsz Wai, Finkler, Jonas A, Goedecker, Stefan, Behler, Jörg
Published in Accounts of chemical research (16.02.2021)
Published in Accounts of chemical research (16.02.2021)
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A fingerprint based metric for measuring similarities of crystalline structures
Zhu, Li, Amsler, Maximilian, Fuhrer, Tobias, Schaefer, Bastian, Faraji, Somayeh, Rostami, Samare, Ghasemi, S Alireza, Sadeghi, Ali, Grauzinyte, Migle, Wolverton, Chris, Goedecker, Stefan
Published in The Journal of chemical physics (21.01.2016)
Published in The Journal of chemical physics (21.01.2016)
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Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
Ratcliff, Laura E, Dawson, William, Fisicaro, Giuseppe, Caliste, Damien, Mohr, Stephan, Degomme, Augustin, Videau, Brice, Cristiglio, Viviana, Stella, Martina, D'Alessandro, Marco, Goedecker, Stefan, Nakajima, Takahito, Deutsch, Thierry, Genovese, Luigi
Published in The Journal of chemical physics (21.05.2020)
Published in The Journal of chemical physics (21.05.2020)
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Metrics for measuring distances in configuration spaces
Sadeghi, Ali, Ghasemi, S Alireza, Schaefer, Bastian, Mohr, Stephan, Lill, Markus A, Goedecker, Stefan
Published in The Journal of chemical physics (14.11.2013)
Published in The Journal of chemical physics (14.11.2013)
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Ultralow Thermal Conductivity in Full Heusler Semiconductors
He, Jiangang, Amsler, Maximilian, Xia, Yi, Naghavi, S Shahab, Hegde, Vinay I, Hao, Shiqiang, Goedecker, Stefan, Ozoliņš, Vidvuds, Wolverton, Chris
Published in Physical review letters (21.07.2016)
Published in Physical review letters (21.07.2016)
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Daubechies wavelets for linear scaling density functional theory
Mohr, Stephan, Ratcliff, Laura E, Boulanger, Paul, Genovese, Luigi, Caliste, Damien, Deutsch, Thierry, Goedecker, Stefan
Published in The Journal of chemical physics (28.05.2014)
Published in The Journal of chemical physics (28.05.2014)
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Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces
Fisicaro, Giuseppe, Filice, Simona, Scalese, Silvia, Compagnini, Giuseppe, Reitano, Riccardo, Genovese, Luigi, Goedecker, Stefan, Deretzis, Ioannis, La Magna, Antonino
Published in Journal of physical chemistry. C (30.01.2020)
Published in Journal of physical chemistry. C (30.01.2020)
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Crystal structure of cold compressed graphite
Amsler, Maximilian, Flores-Livas, José A, Lehtovaara, Lauri, Balima, Felix, Ghasemi, S Alireza, Machon, Denis, Pailhès, Stéphane, Willand, Alexander, Caliste, Damien, Botti, Silvana, San Miguel, Alfonso, Goedecker, Stefan, Marques, Miguel A L
Published in Physical review letters (07.02.2012)
Published in Physical review letters (07.02.2012)
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Organometallic Bonding in an Ullmann-Type On-Surface Chemical Reaction Studied by High-Resolution Atomic Force Microscopy
Kawai, Shigeki, Sadeghi, Ali, Okamoto, Toshihiro, Mitsui, Chikahiko, Pawlak, Rémy, Meier, Tobias, Takeya, Jun, Goedecker, Stefan, Meyer, Ernst
Published in Small (Weinheim an der Bergstrasse, Germany) (01.10.2016)
Published in Small (Weinheim an der Bergstrasse, Germany) (01.10.2016)
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