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Publikationen
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Christian Berger, Edith Bucher, Andreas Windischbacher, Daniel Boese, Werner Sitte Journal of Solid State Chemistry, March 2018, Vol. 259, pp 57-66 DOI: 10.1016/j.jssc.2017.12.019 | |
Development of Embedded and Performance of Density Functional Methods for Molecular Crystals Grygoriy A. Dolgonos, Oleksandr A. Loboda, and A. Daniel Boese J. Phys. Chem. A,2018, 122 (2), pp 708–713 DOI: 10.1021/acs.jpca.7b12467 | |
Michael Tüchler, Stefan Holler, Elke Huber, Susanne Fischer, A. Daniel Boese, Ferdinand Belaj, and Nadia C. Mösch-Zanetti Organometallics, 2017, 36 (19), pp 3790–3798, DOI: 10.1021/acs.organomet.7b00568 | |
Embedded and DFT Calculations on the Crystal Structures of Small Alkanes, notably Propane | |
Energy Ordering of Molecular Orbitals P. Puschnig, A. D. Boese, M. Willenbockel, M. Meyer, D. Lüftner, E. M. Reinisch, T. Ules, G. Koller, S. Soubatch, M. G. Ramsey, and F. S. Tautz J. Phys. Chem. Lett., 2017, 8 (1), pp 208-213, DOI: 10.1021/acs.jpclett.6b02517 | |
Accurate Adsorption Energies for Small Molecules on Oxide Surfaces: CH4/MgO(001) and C2H6/MgO(001) A. Daniel Boese and Joachim Sauer J. Comput. Chem., | |
Report on the sixth blind test of organic crystal structure prediction methods
Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswata Bhattacharya, A. Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M. Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. van den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Christina-Anna Gatsiou, Thomas S. Gee, Rene´ de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W. M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniel T. de Jong, John Kendrick, Niek J. J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J. J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artem E. Masunov, Patrick McCabe, David P. McMahon,g Hugo Meekes, Michael P. Metz,jj Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafal Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szalewicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu and Colin R. Groom Acta Crystallographica B, 2016. B72, 439-459, DOI:10.1107/S2052520616007447 | |
A. Daniel Boese and Peter Saalfrank J. Phys. Chem. C, 2016, 120 (23), pp 12637–12653, DOI: 10.1021/acs.jpcc.6b03726 | |
Mechanism of O(3P) Formation from a Hydroxyl Radical Pair in Aqueous Solution Edelsys Codorniu-Hernandez, Kyle Wm. Hall, A. Daniel Boese, Daniel Ziemianowicz, Sheelagh Carpendale und Peter G. Kusalik J. Chem. Theor. Comput, 2015, 11, 4740-4748, DOI: 10.1021/acs.jctc.5b00783 | |
Andreas Mavrandonakis, Konstantinos D. Vogiatzis, A. Daniel Boese, Karin Fink, Thomas Heine und Wim Klopper Inorganic Chemistry, 2015, 54 (17), pp 8251–8263, DOI: 10.1021/acs.inorgchem.5b00689 | |
Basis Set Limit Coupled-Cluster studies of Hydrogen.Bonded Systems A. Daniel Boese Molecular Physics, 2015, 14, 1618-1629, (invited paper for the Nicholas C. Handy Memorial issue) DOI:10.1080/00268976.2014.1001806 | |
Tetrahydrothiophene and Tetrahydrofuran, Computational and X-ray Studies in the Crystalline Phase A. Daniel Boese und Roland Boese Crystal Growth and Design, 2015, 15, 1073-1081 (invited paper for the Mikhail Antipin Memorial issue) DOI: 10.1021/cg501228w | |
Density Functional Theory and Hydrogen Bonds: Are we there yet? A. Daniel Boese ChemPhysChem, 2015, 140, 978-985, | |
The vibrational spectrum of FeO2+- Theoretical Benchmark and Experiment. Toni M. Maier, A. Daniel Boese, Joachim Sauer, Torsten Wende und Knut R. Asmis J. Chem. Phys., 2014, 140, 204315, DOI: 10.1063/1.4878667 | |
Adsorption of nitroaromatic compounds on the (100) ∝-quartz surface: Ab initio cluster approach Oksana Tsendra, Andrea M. Scott, Leonid Gorb, A. Daniel Boese, Frances C. Hill, Danuta Lesczyinska und Jerzy Leszczynski J. Phys. Chem. C, 2014, 118, 3023-3034, DOI: 10.1021/jp406827h | |
Assessment of Coupled-Cluster Theory and more Approximate Methods for Hydrogen Bonded systems A. Daniel Boese J. Chem. Theory Comput., 2013, 9, 4403-4413. (A) 2014, 10, 893. DOI: 10.1021/ct400558w | |
Accurate Adsorption Energies of Small Molecules on Oxide Surfaces: CO/MgO(001) A. Daniel Boese und Joachim Sauer Phys. Chem. Chem. Phys., 2013, 15, 16481-16493, DOI: 10.1039/C3CP52321G | |
Ethyl Acetate: X-Ray, Solvent and Computed Strutures A. Daniel Boese, Michael Kirchner, Gustavo A. Echeverria und Roland Boese ChemPhysChem, 2013, 14, 799-804. (Special Issue: Aggregation of Small Molecules) DOI: | |
The hemibond as an alternative condensed phase structure for the hydroxil radical Edelsys Codorniu-Hernández , A. Daniel Boese und Peter G. Kusalik Can. J. Chem., 2013, 7, 544-551. (invited paper for the Dennis Salahub Festschrift) DOI: 10.1139/cjc-2012-0520 | |
A. Daniel Boese und Edelsys Codorniu-Hernández Phys. Chem. Chem. Phys., 2012, 14, 15682-15692, DOI: 10.1039/C2CP42174G | |
Interaction between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface Sergio Tosoni, A. Daniel Boese und Joachim Sauer J. Phys. Chem. C, 2011, 115, 24871-24879, DOI: 10.1021/jp2083538 | |
A. Daniel Boese, Harald Forbert, Marco Masia, Adem Tekin, Dominik Marx und Georg Jansen Phys. Chem. Chem. Phys. 2011, 13, 14550-14564 DOI: 10.1039/C1CP20991D | |
A. Daniel Boese, Martin Torheyden, Georg Jansen, Sebastian Höfener und Wim Klopper Phys. Chem. Chem. Phys. 2011, 13, 1230-1238, DOI:10.1039/C0CP01493A | |
Edelsys Codorniu-Hernández, A. Daniel Boese, Carsten Schauerte, Alberto Rolo-Naranjo, Ramón Miranda-Quintana, Luis A. Montero-Cabrera und Roland Boese Cryst. Eng. Comm. 2009,11, 2358-2370, DOI: | |
Infrared Multi-Photon electron detachment spectroscopy of C762- Oliver Hampe , Marco Neumaier, A. Daniel Boese, Joel Lemaire, Gereon Niedner-Schattenburg und Manfred M. Kappes J. Chem. Phys. 2009,131, 1234306, DOI: 10.1063/1.3224130 | |
Accurate ab-initio calculation of thermochemical data for C3HX (x= 0,...4) species J. Aguilera-Iparraguirre, A. Daniel Boese, Wim Klopper und Branco Ruscic; Chem. Phys. 2008, 346, 56-68, DOI: | |
Basis set limit coupled cluster study of H-bonded systems and assessment of more approximate methods A. Daniel Boese, Jan M.L. Martin und Wim Klopper; J. Phys. Chem. A 2007, 111, 11122-11133, DOI: 10.1021/jp072431a | |
Ab inito molecular dynamics study of sdissolved SiO2 in supercritical water Nikos L. Doltsinis, Michael Burchard, Walter V. Maresch, A. Daniel Boese und Thomas Fockenberg; J. Theor. Comp. Chem., 2007, 6, 49, DOI: 10.1142/S0219633607002848 | |
Rotem Sertchook, A. Daniel Boese, and Jan M. L. Martin; J. Phys. Chem. A 2006,110, 8275-8281. (invited paper for the Chava Lifshitz memorial issue) DOI: 10.1021/jp055487i | |
Benchmark study of DFT functionals for late transition metal reactions Miriam M. Quintal, Amir Karton, Mark A. Iron, A. Daniel Boese und Jan M. L. Martin; J. Phys. Chem. A 2006,110, 709-716. (invited paper for the Donald G. Truhlar Festschrift) DOI: 10.1021/jp054449w | |
A. Daniel Boese und Jan M.L. Martin; J. Mol. Struct 2006,780-781, 310-316. (invited paper for the Jean Demaison Festschrift) DOI: 10.1016/j.molstruc.2005.07.009 | |
Unusual Hydrogen Bonding Behaviour in Binary Complexes of Coinage Metal Anions with Water Holger Schneider, A. Daniel Boese und J. Mathias Weber; J. Chem. Phys 2005, 123, 084307, DOI: 10.1063/1.2006092 | |
Infrared Spectra of O2-(CO2)n Clusters (n=1-6): Asymmetric Docking at the pi* Orbital Holger Schneider, A. Daniel Boese und J. Mathias Weber; J. Chem. Phys 2005, 123, 074316, DOI: 10.1063/1.2004971 | |
A. Daniel Boese, Wim Klopper und Jan M.L. Martin; Int. J. Quant. Chem. 2005, 104, 830-845. (special issue on computational spectroscopy) | |
The Infrared Spectrum of Au--CO2 A. Daniel Boese, Holger Schneider, Alexia N. Gloess und J. Mathias Weber; J. Chem. Phys 2005, 122, 154301, DOI: | |
Anharmonic Force Fields and Thermodynamic Functions using Density Functional Theory A. Daniel Boese, Wim Klopper und Jan M.L. Martin; Mol. Phys 2005, 103, 863-876. (invited paper for the N.C. Handy Festschrift) DOI: 10.1080/00268970512331339369 | |
Development of Density Functionals for Thermochemical Kinetics A. Daniel Boese und Jan M.L. Martin; J. Chem. Phys 2004, 121, 3405. - Highlighted by Nachr. Chem. Jahresrückblick 2004 DOI: 10.1063/1.1774975 | |
W3 theory: Robust Computational Thermochemistry in the kJ/mol accuracy range A. Daniel Boese, Mikhal Oren, Onur Atasoylu, Jan M.L. Martin, Mihaly Kallay und Jürgen Gauss; J. Chem. Phys. 2004, 120, 4129, DOI: | |
Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields A. Daniel Boese und Jan M.L. Martin; J. Phys. Chem. A 2004, 108, 3085-3096 (invited paper for the H. F. Schaefer III Festschrift) - Highlighted by Nachr. Chem. Jahresrückblick 2004, DOI: 10.1021/jp0369589 | |
The protonation site of aniline revisited: A 'torture test' for electron correlation methods A. Daniel Boese, Jan M. L. Martin, Frank De Proft und Paul Geerlings; in Recent Advances in Electron Correlation Methodology (American Chemical Society, Washington, DC, 2008) (Monographiebeitrag). DOI: 10.1021/bk-2007-0958.ch011 | |
A. Daniel Boese, Amalendu Chandra, Jan M.L. Martin und Dominik Marx J. Chem. Phys., 2003, 119, 5965-5981, Also selected for the Virtual Journal of Biological Physics Research, 2003, 6, Issue 6. DOI: 10.1063/1.1599338 | |
The Role of the Basis Set: Assessing Density Functional Theory A. Daniel Boese, Jan M.L. Martin und Nicholas C. Handy J. Chem. Phys., 2003, 119, 3005-3014, DOI: 10.1063/1.1589004 | |
New Exchange- Correlation Density Functionals: The Role of the Kinetic Energy Density A. Daniel Boese und Nicholas C. Handy J. Chem. Phys., 2002, 116, 9559-9569. - Highlighted by Nachr. Chem. Jahresrückblick 2002, DOI: 10.1063/1.1476309 | |
A New Parametrisation of Exchange-Correlation Generalised Gradient Approximation Functionals A. Daniel Boese und Nicholas C. Handy J. Chem. Phys., 2001, 114, 5497-5503. - Highlighted by Nachr. Chem. Jahresrückblick 2001, DOI: 10.1063/1.1347371 | |
New Generalised Gradient Approximation Functionals A. Daniel Boese, Nikos L. Doltsinis, Nicholas C. Handy und Michiel Sprik J. Chem. Phys., 2000, 112, 1670-1678, DOI: 10.1063/1.480732 | |
Predicting the Binding Energies of H- bonded complexes: A comparative DFT study Christian Tuma, A. Daniel Boese und Nicholas C. Handy Phys. Chem. Chem. Phys. 1999, 1, 3939-3947, DOI: 10.1039/A904357H | |
The C2 Fragmentation Energy of C60 revisited: Theory disagrees with most experiments A. Daniel Boese und Gustavo E. Scuseria Chem. Phys. Lett. 1998, 294, 233-236, DOI: 10.1016/S0009-2614(98)00827-6 | |
The surprising crystal packing of chlorineflouride Roland Boese, A. Daniel Boese, Dieter Bläser, Michail Yu. Antipin, Arcadi Ellern und Konrad Seppelt Angewandte Chemie 1997, 109, 1538-1541, Angew. Chem. Int. Ed. Engl. 1997, 36, 1489-1492, |
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Univ. Prof. Dr. Adrian Daniel Boese
+43 (0)316 380 - 5328
+43 (0)316 380 - 9850
adrian_daniel.boese(at)uni-graz.at
Sprechstunde: Dienstag 14.00 - 15.30
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