A. Daniel Boese, Ph.D. - Publications

2012- Chemistry Karl-Franzens-Universität Graz, Graz, Stmk, Austria 
Quantum chemistry, noncovalent interactions

14 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
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  1
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  1
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  1
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  0.44
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  0.76
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  0.76
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  0.6
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  1
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  1
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  0.76
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  1
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  1
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  1
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  1
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