Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following
Ásgeirsson, Vilhjálmur, Birgisson, Benedikt Orri, Bjornsson, Ragnar, Becker, Ute, Neese, Frank, Riplinger, Christoph, Jónsson, Hannes
Published in Journal of chemical theory and computation (10.08.2021)
Published in Journal of chemical theory and computation (10.08.2021)
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Efficient evaluation of atom tunneling combined with electronic structure calculations
Ásgeirsson, Vilhjálmur, Arnaldsson, Andri, Jónsson, Hannes
Published in The Journal of chemical physics (14.03.2018)
Published in The Journal of chemical physics (14.03.2018)
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Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic moleculesElectronic supplementary information (ESI) available: GFN-xTB calculated potential energy surfaces for example coordinates. Additional calculated mass spectra. Computational timing statistics. See DOI: 10.1039/c7sc00601b
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Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules† †Electronic supplementary information (ESI) available: GFN-xTB calculated potential energy surfaces for example coordinates. Additional calculated mass spectra. Computational timing statistics. See DOI: 10.1039/c7sc00601b Click here for additional data file
Ásgeirsson, Vilhjálmur, Bauer, Christoph A., Grimme, Stefan
Published in Chemical science (Cambridge) (05.05.2017)
Published in Chemical science (Cambridge) (05.05.2017)
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Nudged elastic band calculations accelerated with Gaussian process regression
Koistinen, Olli-Pekka, Dagbjartsdóttir, Freyja B, Ásgeirsson, Vilhjálmur, Vehtari, Aki, Jónsson, Hannes
Published in arXiv.org (12.09.2017)
Published in arXiv.org (12.09.2017)
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