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A. Daniel Boese, Ph.D. - Publications

Affiliations: 
2012- Chemistry Karl-Franzens-Universität Graz, Graz, Stmk, Austria 
Area:
Quantum chemistry, noncovalent interactions
Website:
https://chemie.uni-graz.at/de/quantum-chemistry/
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44 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Hoja J, List A, Boese AD. Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties. Journal of Chemical Theory and Computation. 20: 357-367. PMID 38109226 DOI: 10.1021/acs.jctc.3c01082  0.33
2020 Hartmann PE, Lazzarotto M, Pletz J, Tanda S, Neu P, Goessler W, Kroutil W, Boese AD, Fuchs M. Mechanistic Studies of the TRIP Catalyzed Allylation with Organozinc Reagents. The Journal of Organic Chemistry. PMID 32648755 DOI: 10.1021/Acs.Joc.0C00992  0.3
2019 Dolgonos GA, Hoja J, Boese AD. Revised values for the X23 benchmark set of molecular crystals. Physical Chemistry Chemical Physics : Pccp. PMID 31675024 DOI: 10.1039/C9Cp04488D  0.4
2019 Boese AD, Jansen G. ZMP-SAPT: DFT-SAPT using ab initio densities. The Journal of Chemical Physics. 150: 154101. PMID 31005094 DOI: 10.1063/1.5087208  0.438
2019 Dolgonos GA, Boese AD. Adjusting dispersion parameters for the density-functional tight-binding description of molecular crystals Chemical Physics Letters. 718: 7-11. DOI: 10.1016/J.Cplett.2019.01.027  0.336
2018 Loboda OA, Dolgonos GA, Boese AD. Towards hybrid density functional calculations of molecular crystals via fragment-based methods. The Journal of Chemical Physics. 149: 124104. PMID 30278654 DOI: 10.1063/1.5046908  0.418
2018 Tüchler M, Gärtner L, Fischer S, Boese AD, Belaj F, Mösch-Zanetti NC. Efficient CO Insertion and Reduction Catalyzed by a Terminal Zinc Hydride Complex. Angewandte Chemie (International Ed. in English). 57: 6906-6909. PMID 29660799 DOI: 10.1002/Anie.201801800  0.324
2018 Dolgonos GA, Loboda OA, Boese AD. Development of Embedded and Performance of Density Functional Methods for Molecular Crystals. The Journal of Physical Chemistry. A. 122: 708-713. PMID 29265819 DOI: 10.1021/Acs.Jpca.7B12467  0.372
2018 Berger C, Bucher E, Windischbacher A, Boese AD, Sitte W. Strontium-free rare earth perovskite ferrites with fast oxygen exchange kinetics: Experiment and theory Journal of Solid State Chemistry. 259: 57-66. DOI: 10.1016/J.Jssc.2017.12.019  0.308
2017 Tüchler M, Holler S, Huber E, Fischer S, Boese AD, Belaj F, Mösch-Zanetti NC. Synthesis and Characterization of a Thiopyridazinylmethane-Based Scorpionate Ligand: Formation of Zinc Complexes and Rearrangement Reaction Organometallics. 36: 3790-3798. DOI: 10.1021/Acs.Organomet.7B00568  0.301
2017 Boese AD, Sauer J. Embedded and DFT Calculations on the Crystal Structures of Small Alkanes, Notably Propane Crystal Growth & Design. 17: 1636-1646. DOI: 10.1021/Acs.Cgd.6B01654  0.427
2016 Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447  0.334
2016 Boese AD, Sauer J. Accurate adsorption energies for small molecules on oxide surfaces: CH4 /MgO(001) and C2 H6 /MgO(001). Journal of Computational Chemistry. 37: 2374-85. PMID 27481441 DOI: 10.1002/Jcc.24462  0.383
2016 Boese AD, Saalfrank P. CO Molecules on a NaCl(100) Surface: Structures, Energetics, and Vibrational Davydov Splittings at Various Coverages The Journal of Physical Chemistry C. 120: 12637-12653. DOI: 10.1021/Acs.Jpcc.6B03726  0.349
2015 Codorniu-Hernández E, Hall KW, Boese AD, Ziemianowicz D, Carpendale S, Kusalik PG. Mechanism of O((3)P) Formation from a Hydroxyl Radical Pair in Aqueous Solution. Journal of Chemical Theory and Computation. 11: 4740-8. PMID 26574263 DOI: 10.1021/Acs.Jctc.5B00783  0.351
2015 Mavrandonakis A, Vogiatzis KD, Boese AD, Fink K, Heine T, Klopper W. 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. Inorganic Chemistry. 54: 8251-63. PMID 26252363 DOI: 10.1021/Acs.Inorgchem.5B00689  0.35
2015 Boese AD. Density functional theory and hydrogen bonds: are we there yet? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 978-85. PMID 25688988 DOI: 10.1002/Cphc.201402786  0.403
2015 Boese AD. Basis set limit coupled-cluster studies of hydrogen-bonded systems Molecular Physics. 113: 1618-1629. DOI: 10.1080/00268976.2014.1001806  0.39
2014 Maier TM, Boese AD, Sauer J, Wende T, Fagiani M, Asmis KR. The vibrational spectrum of FeO2(+) isomers--theoretical benchmark and experiment. The Journal of Chemical Physics. 140: 204315. PMID 24880288 DOI: 10.1063/1.4878667  0.412
2014 Tsendra O, Scott AM, Gorb L, Boese AD, Hill FC, Ilchenko MM, Leszczynska D, Leszczynski J. Adsorption of nitrogen-containing compounds on the (100) α-quartz surface: Ab initio cluster approach Journal of Physical Chemistry C. 118: 3023-3034. DOI: 10.1021/Jp406827H  0.375
2013 Boese AD. Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems. Journal of Chemical Theory and Computation. 9: 4403-13. PMID 26589157 DOI: 10.1021/Ct400558W  0.383
2013 Boese AD, Sauer J. Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001). Physical Chemistry Chemical Physics : Pccp. 15: 16481-93. PMID 23949344 DOI: 10.1039/C3Cp52321G  0.367
2013 Boese AD, Kirchner M, Echeverria GA, Boese R. Ethyl acetate: X-ray, solvent and computed structures. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 799-804. PMID 23108979 DOI: 10.1002/Cphc.201200724  0.346
2011 Boese AD, Forbert H, Masia M, Tekin A, Marx D, Jansen G. Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets. Physical Chemistry Chemical Physics : Pccp. 13: 14550-64. PMID 21687854 DOI: 10.1039/C1Cp20991D  0.373
2011 Boese AD, Jansen G, Torheyden M, Höfener S, Klopper W. Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride. Physical Chemistry Chemical Physics : Pccp. 13: 1230-8. PMID 21103475 DOI: 10.1039/C0Cp01493A  0.416
2011 Tosoni S, Boese AD, Sauer J. Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface The Journal of Physical Chemistry C. 115: 24871-24879. DOI: 10.1021/Jp2083538  0.321
2007 Boese AD, Martin JM, Klopper W. Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods. The Journal of Physical Chemistry. A. 111: 11122-33. PMID 17929777 DOI: 10.1021/Jp072431A  0.608
2006 Sertchook R, Boese AD, Martin JM. Rozen's epoxidation reagent, CH3CN.HOF: a theoretical study of its structure, vibrational spectroscopy, and reaction mechanism. The Journal of Physical Chemistry. A. 110: 8275-81. PMID 16821811 DOI: 10.1021/Jp055487I  0.602
2006 Quintal MM, Karton A, Iron MA, Boese AD, Martin JM. Benchmark study of DFT functionals for late-transition-metal reactions. The Journal of Physical Chemistry. A. 110: 709-16. PMID 16405344 DOI: 10.1021/Jp054449W  0.671
2006 Boese AD, Martin JML. Anharmonic force fields of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. An extreme case of inner polarization Journal of Molecular Structure. 780: 310-316. DOI: 10.1016/J.Molstruc.2005.07.009  0.361
2005 Schneider H, Boese AD, Weber JM. Infrared spectra of O2- x (CO2)n clusters (n=1-6): asymmetric docking at the pi* orbital. The Journal of Chemical Physics. 123: 074316. PMID 16229579 DOI: 10.1063/1.2004971  0.312
2005 Schneider H, Boese AD, Weber JM. Unusual hydrogen bonding behavior in binary complexes of coinage metal anions with water. The Journal of Chemical Physics. 123: 084307. PMID 16164291 DOI: 10.1063/1.2006092  0.353
2005 Boese AD, Schneider H, Glöss AN, Weber JM. The infrared spectrum of Au-.CO2. The Journal of Chemical Physics. 122: 154301. PMID 15945629 DOI: 10.1063/1.1875114  0.332
2005 Boese AD, Klopper W, Martin JML. Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields International Journal of Quantum Chemistry. 104: 830-845. DOI: 10.1002/Qua.20644  0.473
2004 Boese AD, Martin JM. Development of density functionals for thermochemical kinetics. The Journal of Chemical Physics. 121: 3405-16. PMID 15303903 DOI: 10.1063/1.1774975  0.601
2004 Boese AD, Oren M, Atasoylu O, Martin JM, Kallay M, Gauss J. W3 theory: robust computational thermochemistry in the kJ/mol accuracy range. The Journal of Chemical Physics. 120: 4129-41. PMID 15268579 DOI: 10.1063/1.1638736  0.557
2004 Boese AD, Martin JML. Vibrational Spectra of the Azabenzenes Revisited:  Anharmonic Force Fields† The Journal of Physical Chemistry A. 108: 3085-3096. DOI: 10.1021/Jp0369589  0.38
2003 Boese AD, Chandra A, Martin JML, Marx D. From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia The Journal of Chemical Physics. 119: 5965-5980. DOI: 10.1063/1.1599338  0.42
2003 Boese AD, Martin JML, Handy NC. The role of the basis set: Assessing density functional theory Journal of Chemical Physics. 119: 3005-3014. DOI: 10.1063/1.1589004  0.569
2002 Boese AD, Handy NC. New exchange-correlation density functionals: The role of the kinetic-energy density Journal of Chemical Physics. 116: 9559-9569. DOI: 10.1063/1.1476309  0.596
2001 Boese AD, Handy NC. A new parametrization of exchange-correlation generalized gradient approximation functionals Journal of Chemical Physics. 114: 5497-5503. DOI: 10.1063/1.1347371  0.538
1999 Tuma C, Boese AD, Handy NC. Predicting the binding energies of H-bonded complexes: A comparative DFT study Physical Chemistry Chemical Physics. 1: 3939-3947. DOI: 10.1039/A904357H  0.595
1998 Boese A, Scuseria GE. C2 fragmentation energy of C60 revisited: theory disagrees with most experiments Chemical Physics Letters. 294: 233-236. DOI: 10.1016/S0009-2614(98)00827-6  0.404
1997 Boese R, Boese AD, Bláser D, Antipin MY, Ellern A, Seppelt K. The Surprising Crystal Packing of Chlorinefluoride Angewandte Chemie International Edition in English. 36: 1489-1492. DOI: 10.1002/Anie.199714891  0.341
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