How to control single-molecule rotation
Simpson, Grant J., García-López, Víctor, Daniel Boese, A., Tour, James M., Grill, Leonhard
Published in Nature communications (11.10.2019)
Published in Nature communications (11.10.2019)
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Journal Article
Revised values for the X23 benchmark set of molecular crystals
Dolgonos, Grygoriy A, Hoja, Johannes, Boese, A. Daniel
Published in Physical chemistry chemical physics : PCCP (28.11.2019)
Published in Physical chemistry chemical physics : PCCP (28.11.2019)
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Journal Article
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
Hoja, Johannes, List, Alexander, Boese, A. Daniel
Published in Journal of chemical theory and computation (09.01.2024)
Published in Journal of chemical theory and computation (09.01.2024)
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Journal Article
Accurate adsorption energies of small molecules on oxide surfaces: CO―MgO(001)
BOESE, A. Daniel, SAUER, Joachim
Published in Physical chemistry chemical physics : PCCP (21.10.2013)
Published in Physical chemistry chemical physics : PCCP (21.10.2013)
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Journal Article
W3 theory: robust computational thermochemistry in the kJ/mol accuracy range
Boese, A Daniel, Oren, Mikhal, Atasoylu, Onur, Martin, Jan M L, Kallay, Mihaly, Gauss, Jurgen
Published in The Journal of chemical physics (01.03.2004)
Published in The Journal of chemical physics (01.03.2004)
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Journal Article
Dissociation Energies via Embedding Techniques
Feyersinger, Florian, Hartmann, Peter E., Hoja, Johannes, Reinholdt, Peter, Libisch, Florian, Kongsted, Jacob, Puschnig, Peter, Boese, A. Daniel
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.10.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.10.2024)
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Journal Article
Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion
Mavrandonakis, Andreas, Vogiatzis, Konstantinos D, Boese, A. Daniel, Fink, Karin, Heine, Thomas, Klopper, Wim
Published in Inorganic chemistry (08.09.2015)
Published in Inorganic chemistry (08.09.2015)
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Journal Article
Development of Embedded and Performance of Density Functional Methods for Molecular Crystals
Dolgonos, Grygoriy A, Loboda, Oleksandr A, Boese, A. Daniel
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.01.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.01.2018)
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Journal Article
Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions
Quintal, Miriam M, Karton, Amir, Iron, Mark A, Boese, A. Daniel, Martin, Jan M. L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.01.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.01.2006)
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Journal Article
Non‐Planar Structures of Sterically Overcrowded Trialkylamines
Banert, Klaus, Heck, Manuel, Ihle, Andreas, Shoker, Tharallah, Wörle, Michael, Boese, A. Daniel
Published in Chemistry : a European journal (19.02.2021)
Published in Chemistry : a European journal (19.02.2021)
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