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A. Daniel Boese
Researcher at University of Graz
Publications - 67
Citations - 7286
A. Daniel Boese is an academic researcher from University of Graz. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 29, co-authored 61 publications receiving 6676 citations. Previous affiliations of A. Daniel Boese include Weizmann Institute of Science & University of Cambridge.
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Journal ArticleDOI
Development of density functionals for thermochemical kinetics
A. Daniel Boese,Jan M. L. Martin +1 more
TL;DR: A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed, which has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts, this improved accuracy does not come at the expense of equilibrium properties.
Journal ArticleDOI
Development of Novel Density Functionals for Thermochemical Kinetics
A. Daniel Boese,Jan M. L. Martin +1 more
TL;DR: In this article, a new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed, denoted BMK (Boese-Martin for Kinetics).
Journal ArticleDOI
A new parametrization of exchange–correlation generalized gradient approximation functionals
TL;DR: A new generalized gradient approximation (GGA) function HCTH/407 has been proposed in this paper, which has a much greater universality than previous GGA functionals, and its 15 parameters have been refined against data from a training set containing 407 atomic and molecular systems.
Journal ArticleDOI
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,J.E. Campbell,Roberto Car,David H. Case,Renu Chadha,Jason C. Cole,Katherine Cosburn,Katherine Cosburn,Herma M. Cuppen,Farren Curtis,Farren Curtis,Graeme M. Day,Robert A. DiStasio,Robert A. DiStasio,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,René de Gelder,Luca M. Ghiringhelli,Hitoshi Goto,Stefan Grimme,Rui Guo,D. W. M. Hofmann,Johannes Hoja,Rebecca K. Hylton,Luca Iuzzolino,Wojciech Jankiewicz,Daniël T. de Jong,John Kendrick,Niek J. J. de Klerk,Hsin-Yu Ko,L. N. Kuleshova,Xiayue Li,Xiayue Li,Sanjaya Lohani,Frank J. J. Leusen,Albert M. Lund,Albert M. Lund,Jian Lv,Yanming Ma,Noa Marom,Noa Marom,Artëm E. Masunov,Patrick McCabe,David P. McMahon,Hugo Meekes,Michael P. Metz,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 Ignacio Pagola,Constantinos C. Pantelides,Chris J. Pickard,Chris J. Pickard,Rafał 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,Alexandre Tkatchenko,Mark E. Tuckerman,Mark E. Tuckerman,Mark E. Tuckerman,Francesca Vacarro,Francesca Vacarro,Manolis Vasileiadis,Álvaro Vázquez-Mayagoitia,Leslie Vogt,Yanchao Wang,Rona E. Watson,Gilles A. de Wijs,Jack Yang,Qiang Zhu,Colin R. Groom +102 more
TL;DR: The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.
Journal ArticleDOI
New exchange-correlation density functionals: The role of the kinetic-energy density
TL;DR: In this article, the kinetic energy density Tau variable was introduced to enhance the performance of previous functionals, leading to highly accurate functionals with and without the use of exact exchange.