| Development of density functionals for thermochemical kinetics AD Boese, JML Martin The Journal of chemical physics 121 (8), 3405-3416, 2004 | 1686 | 2004 |
| A new parametrization of exchange–correlation generalized gradient approximation functionals AD Boese, NC Handy The Journal of Chemical Physics 114 (13), 5497-5503, 2001 | 867 | 2001 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 605 | 2016 |
| W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range AD Boese, M Oren, O Atasoylu, JML Martin, M Kállay, J Gauss The Journal of chemical physics 120 (9), 4129-4141, 2004 | 552 | 2004 |
| New exchange-correlation density functionals: The role of the kinetic-energy density AD Boese, NC Handy The Journal of chemical physics 116 (22), 9559-9569, 2002 | 550 | 2002 |
| New generalized gradient approximation functionals AD Boese, NL Doltsinis, NC Handy, M Sprik The Journal of Chemical Physics 112 (4), 1670-1678, 2000 | 457 | 2000 |
| Predicting the binding energies of H-bonded complexes: A comparative DFT study C Tuma, AD Boese, NC Handy Physical Chemistry Chemical Physics 1 (17), 3939-3947, 1999 | 290 | 1999 |
| Benchmark study of DFT functionals for late-transition-metal reactions MM Quintal, A Karton, MA Iron, AD Boese, JML Martin The Journal of Physical Chemistry A 110 (2), 709-716, 2006 | 275 | 2006 |
| The role of the basis set: Assessing density functional theory AD Boese, JML Martin, NC Handy The Journal of chemical physics 119 (6), 3005-3014, 2003 | 257 | 2003 |
| From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia AD Boese, A Chandra, JML Martin, D Marx The Journal of chemical physics 119 (12), 5965-5980, 2003 | 189 | 2003 |
| Density functional theory and hydrogen bonds: are we there yet? AD Boese ChemPhysChem 16 (5), 978-985, 2015 | 175 | 2015 |
| Vibrational spectra of the azabenzenes revisited: anharmonic force fields AD Boese, JML Martin The Journal of Physical Chemistry A 108 (15), 3085-3096, 2004 | 167 | 2004 |
| Basis set limit coupled cluster study of H-bonded systems and assessment of more approximate methods AD Boese, JML Martin, W Klopper The Journal of Physical Chemistry A 111 (43), 11122-11133, 2007 | 103 | 2007 |
| C2 fragmentation energy of C60 revisited: theory disagrees with most experiments AD Boese, GE Scuseria Chemical physics letters 294 (1-3), 233-236, 1998 | 95 | 1998 |
| Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO (001) AD Boese, J Sauer Physical chemistry chemical physics 15 (39), 16481-16493, 2013 | 81 | 2013 |
| How to control single-molecule rotation GJ Simpson, V García-López, A Daniel Boese, JM Tour, L Grill Nature communications 10 (1), 4631, 2019 | 79 | 2019 |
| Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields AD Boese, W Klopper, JML Martin International journal of quantum chemistry 104 (5), 830-845, 2005 | 76 | 2005 |
| Anharmonic force fields and thermodynamic functions using density functional theory A Daniel Boese, W Klopper, JML Martin* Molecular Physics 103 (6-8), 863-876, 2005 | 70 | 2005 |
| Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated … A Mavrandonakis, KD Vogiatzis, AD Boese, K Fink, T Heine, W Klopper Inorganic Chemistry 54 (17), 8251-8263, 2015 | 65 | 2015 |
| The infrared spectrum of Au−∙ CO2 AD Boese, H Schneider, AN Glöß, JM Weber The Journal of chemical physics 122 (15), 2005 | 65 | 2005 |
