Publications
Closed-loop recyclability of a biomass-derived epoxy-amine thermoset by methanolysis Xianyuan Wu , Peter Hartmann, Dimitri Berne , Mario De bruyn , Florian Cuminet , Zhiwen Wang , Johannes Matthias Zechner, Adrian Daniel Boese , Vincent Placet, Sylvain Caillol, and Katalin Barta Science 2024, Vol 384, Issue 6692 DOI: 10.1126/science.adj9989 | |
| Andreas Russegger, Susanne M. Fischer, Angela C. Debruyne, Helmar Wiltsche, A. Daniel Boese, Ruslan I. Dmitrief, and Segey M. Borisov ACS Appl. Mater. Interfaces 2024, 16, 9, 11930–11943 DOI: 10.1021/acsami.3c19226 | |
A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties Hoja, Johannes ; List, Alexander ; Boese, A.Daniel J Chem Theory Comput, 2024, 20, 1, 357-367 DOI: 10.1021/acs.jctc.3c01082 | |
| Masumian, Ehsan; Boese, A. Daniel J Chem Theory Comput, 2024, 20,1, 30-48 DOI: 10.1021/acs.jctc.3c00801 | |
Directing and Understanding the Translation of a Single Molecule Dipole Simpson, G ; García-López, V ; Boese, AD ; Tour, JM ; Grill, L J. Phys. Chem. Lett., 2023, 14, 2487-2492 DOI: 10.1021/acs.jpclett.2c03472 | |
Intramolecular resonance-assisted hydrogen bonds: Insights from symmetry adapted perturbation theory Masumian, Ehsan and Boese, A. Daniel Chemical Physics, 2022, 557 DOI: 10.1016/j.chemphys.2022.111474 | |
Water as a monomer: synthesis of an aliphatic polyethersulfone from divinyl sulfone and water Karin Ratzenböck, Mir Mehraj Ud Din, Susanne M. Fischer, Ema Žagar, David Pahovnik, A. Daniel Boese, Daniel Rettenwander and Christian Slugovc Chem. Sci., 2022, 13, 6920-6928 DOI: 10.1039/D2SC02124B | |
Electron rich triarylphosphines as nucleophilic catalysts for oxa-Michael reactions S Fischer, S Renner, AD Boese, C Slugovc Beilstein J. Org. Chem. 2021, 17, 1689–1697 DOI: 10.26434/chemrxiv.14241953.v1 | |
Catalytic reduction of nitrate by an oxidorhenium (V) complex JA Schachner, F Wiedemaier, N Zwettler, LM Peschel, AD Boese, F Belaj, NC Mösch-Zanetti Journal of Catalysis, 2021, 397, Pages 108-115 DOI: 10.1016/j.jcat.2021.03.028 | |
Non-Planar Structures of Sterically Overcrowdet Trialkylamines Klaus Banert, Manuel Heck, Andreas Ihle, Tharallah Shoker, Michael Wörle, A Daniel Boese Chemistry, 2021; 27(11), 3700–3707. DOI: 10.1002/chem.202003933 | |
On the Regioselectivity of the Gould–Jacobs Reaction: Gas‐Phase Versus Solution‐Phase Thermolysis Michaela Wernik, Peter E Hartmann, Gellért Sipos, Ferenc Darvas, A Daniel Boese, Doris Dallinger, C Oliver Kappe EurJOC, 2020, 45, 7051-7061 DOI: 10.1002/ejoc.202001110 | |
Mechanistic Studies of the TRIP-Catalyzed Allylation with Organozinc Reagents Peter E. Hartmann, Mattia Lazzarotto, Jakob Pletz, Stefan Tanda, Philipp Neu, Walter Goessler, Wolfgang Kroutil, A. Daniel Boese, and Michael Fuchs J. Org. Chem. 2020, 85, 15, 9672–9679 DOI: 10.1021/acs.joc.0c00992 | |
Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces Oksana Tsendra, A. Daniel Boese, Olexandr Isayev, Leonid Gorb, Andrea Michalkova Scott, Frances C. Hill, Mykola M. Ilchenko, Victor Lobanov, Danuta Leszczynska and Jerzy Leszczynski RSC Adv., 2019, 9, 36066-36074 DOI: 10.1039/C9RA07130J | |
Revised Values for the X23 Benchmark Set of Molecular Crystals Grygoriy A. Dolgonos, Johannes Hoja, Adrian Daniel Boese Phys.Chem.Chem.Phys., 2019, 21, 24333 - 24344 DOI: 10.1039/C9CP04488D | |
How to control single-molecule rotation Nature Communications, 2019, Vol.10, Article number: 4631 DOI: 10.1038/s41467-019-12605-8 | |
ZMP-SAPT: DFT-SAPT using ab initio densities A. Daniel Boese and Georg Jansen J. Chem. Phys.; 2019,150, 154101 DOI: 10.1063/1.5087208 | |
| Grygoriy A. Dolgonos, A. Daniel Boese Chem.Phys.Lett., 2019, Vol. 718, pp 7-11 DOI: 10.1016/j.cplett.2019.01.027 | |
Towards hybrid density functional calculations of molecular crystals via fragment-based methods Oleksandr A. Loboda, Grygoriy A. Dolgonos, A. Daniel Boese The Journal of Chemical Physics, 2018, 149, 124104 DOI: 10.1063/1.5046908 | |
Efficient CO2 Insertion and Reduction Catalyzed by a Terminal Zinc Hydride Complex Michael Tüchler, Lisa Gärtner, Susanne Fischer, A. Daniel Boese, Ferdinand Belaj, Nadia C.Mösch-Zanetti Angew. Chem. Int. Ed., June 2018, Vol. 57, Issue 23, pp 6906-6909 DOI: 10.1002/anie.201801800 | |
| Christian Berger, Edith Bucher, Andreas Windischbacher, A. 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 A. Daniel Boese and Joachim Sauer Cryst. Growth Des., 2017, 17 (4), pp 1636-1646, DOI: 10.1021/acs.cgd.6b01654 | |
Energy Ordering of Molecular Orbitals Peter Puschnig, A. Daniel Boese, Martin Willenbockel, Mathias Meyer, Daniel Lüftner, Eva-M. Reinisch, Thomas Ules, Georg Koller, Sergy Soubatch, Michael G. Ramsey, and F. Stefan 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., 2016, Vol 37, Issue 26, 2374–2385, DOI: 10.1002/jcc.24462 | |
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 and 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 and 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 and 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, DOI: 10.1002/cphc.201402786 | |
The vibrational spectrum of FeO2+- Theoretical Benchmark and Experiment. Toni M. Maier, A. Daniel Boese, Joachim Sauer, Torsten Wende and 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 and 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 and 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 and Roland Boese ChemPhysChem, 2013, 14, 799-804. (Special Issue: Aggregation of Small Molecules) DOI: 10.1002/cphc.201200724 | |
The hemibond as an alternative condensed phase structure for the hydroxil radical Edelsys Codorniu-Hernández , A. Daniel Boese and 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 and 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 and 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 and Georg Jansen Phys. Chem. Chem. Phys. 2011, 13, 14550-14564, DOI: 10.1039/C1CP20991D | |
| A. Daniel Boese, Martin Torheyden, Georg Jansen, Sebastian Höfener and 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 and Roland Boese Cryst. Eng. Comm. 2009,11, 2358-2370, DOI: 10.1039/B905779J | |
Infrared Multi-Photon electron detachment spectroscopy of C762- Oliver Hampe , Marco Neumaier, A. Daniel Boese, Joel Lemaire, Gereon Niedner-Schattenburg and 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 and Branco Ruscic; Chem. Phys. 2008, 346, 56-68, DOI: 10.1016/j.chemphys.2008.01.057 | |
Basis set limit coupled cluster study of H-bonded systems and assessment of more approximate methods A. Daniel Boese, Jan M.L. Martin and 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 and 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 and 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 and 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 and 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 and J. Mathias Weber; J. Chem. Phys 2005, 123, 074316, DOI: 10.1063/1.2004971 | |
| A. Daniel Boese, Wim Klopper and Jan M.L. Martin; Int. J. Quant. Chem. 2005, 104, 830. (special issue on computational spectroscopy) DOI: 10.1002/qua.20644 | |
The Infrared Spectrum of Au--CO2 A. Daniel Boese, Holger Schneider, Alexia N. Gloess and J. Mathias Weber; J. Chem. Phys 2005, 122, 154301, DOI: 10.1063/1.1875114 | |
Anharmonic Force Fields and Thermodynamic Functions using Density Functional Theory A. Daniel Boese, Wim Klopper and 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 and 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 and Jürgen Gauss; J. Chem. Phys. 2004, 120, 4129, DOI: 10.1063/1.1638736 | |
Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields A. Daniel Boese and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and Konrad Seppelt Angewandte Chemie 1997, 109, 1538-1541, DOI: 10.1002/ange.19971091322 Angew. Chem. Int. Ed. Engl. 1997, 36, 1489-1492, DOI: 10.1002/anie.199714891 |