Publikationen

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

Strontium-free rare earth perovskite ferrites with fast oxygen exchange kinetics: Experiment and theory

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

Synthesis and Characterization of a Thiopyridazinylmethane-Based Scorpionate Ligand: Formation of Zinc Complexes and Rearrangement Reaction

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

Peter Puschnig, A. Daniel Boese, Martin Willenbockel, Mathias Meyer, Daniel Lüftner, Eva-M. Reinisch, Thomas Ules, Georg Koller, Sergey 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

CO Molecules on a NaCl (100) Surface: Structures, Energetics and Vibrational Davydov Splittings at Various Coverages

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

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

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, DOI: 10.1002/cphc.201402786

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: 10.1002/cphc.201200724

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

Cross-talk between Amino Acid Residues and Flavonoid Derivatives: Insights into their Chemical Recognition

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

Constructing Simple yet accurate Potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplet

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

Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water and hydrogen Fluoride

A. Daniel Boese, Martin Torheyden, Georg Jansen, Sebastian Höfener und Wim Klopper

MMH-2 as a New Approach for the Prediction of Intermoleculer Interactions: The Case of the Acetamide Dimer

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:
10.1039/B905779J

Infrared Multi-Photon electron detachment spectroscopy of C₇₆^2-

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 C₃H_X (x= 0,...4) species

J. Aguilera-Iparraguirre, A. Daniel Boese, Wim Klopper und 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 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

Rozen's Epoxidation Agent, CH₃CN-HOF: A Theoretical Study of its structure, Vibrational Spectroscopy und Reaction Mechanism

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

Anharmonic Force Fields of perchloric acid, HClO4, and perchloric anhydride, Cl₂O₇. An extreme case of inner polarization

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

Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

A. Daniel Boese, Wim Klopper und Jan M.L. Martin;

Int. J. Quant. Chem. 2005, 104, 830-845. (special issue on computational spectroscopy) DOI: 10.1002/qua.20644

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:
10.1063/1.1875114

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:
10.1063/1.1638736

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
(ed. Angela K. Wilson and Kirk A. Peterson), ACS Symposium series 958, 183-192; ISBN: 978-0-8412-3843-5.

(American Chemical Society, Washington, DC, 2008) (Monographiebeitrag).

DOI: 10.1021/bk-2007-0958.ch011

From high-level ab initio quantum chemical theory to molecular dynamics: The delicate case of ammonia

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, DOI:  10.1002/ange.19971091322

Angew. Chem. Int. Ed. Engl. 1997, 36, 1489-1492,

DOI: 10.1002/anie.199714891