Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3210 | 2015 |
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge … MA Rohrdanz, KM Martins, JM Herbert The Journal of chemical physics 130 (5), 2009 | 747 | 2009 |
Simultaneous benchmarking of ground-and excited-state properties with long-range-corrected density functional theory MA Rohrdanz, JM Herbert The Journal of chemical physics 129 (3), 2008 | 369 | 2008 |
Determination of reaction coordinates via locally scaled diffusion map MA Rohrdanz, W Zheng, M Maggioni, C Clementi The Journal of chemical physics 134 (12), 2011 | 323 | 2011 |
Discovering mountain passes via torchlight: methods for the definition of reaction coordinates and pathways in complex macromolecular reactions MA Rohrdanz, W Zheng, C Clementi Annual review of physical chemistry 64 (1), 295-316, 2013 | 242 | 2013 |
Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory AW Lange, MA Rohrdanz, JM Herbert The journal of physical chemistry B 112 (20), 6304-6308, 2008 | 203 | 2008 |
Rapid exploration of configuration space with diffusion-map-directed molecular dynamics W Zheng, MA Rohrdanz, C Clementi The journal of physical chemistry B 117 (42), 12769-12776, 2013 | 93 | 2013 |
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory JM Herbert, KU Lao Physical Chemistry Chemical Physics, 2012 | 72 | 2012 |
Polymer reversal rate calculated via locally scaled diffusion map W Zheng, MA Rohrdanz, M Maggioni, C Clementi The Journal of chemical physics 134 (14), 2011 | 65 | 2011 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Rhee Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... N. Engl. J. Med 363, 1693-1703, 2010 | 62* | 2010 |
Delineation of folding pathways of a β-sheet miniprotein W Zheng, B Qi, MA Rohrdanz, A Caflisch, AR Dinner, C Clementi The Journal of Physical Chemistry B 115 (44), 13065-13074, 2011 | 49 | 2011 |
Q-Chem, version 3.0. Q-chem Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Inc.: Pittsburgh, PA, 2007 | 49 | 2007 |
Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile W Zheng, AV Vargiu, MA Rohrdanz, P Carloni, C Clementi The Journal of chemical physics 139 (14), 2013 | 24 | 2013 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package F Liu, E Livshits, RC Lochan, A Luenser, P Manohar, SF Manzer, SP Mao, ... Molecular Physics 113 (2), 184-215, 2015 | 19 | 2015 |
Probing intermolecular communication via lattice phonons with time-resolved coherent anti-Stokes Raman scattering MA Rohrdanz, JA Cina Molecular Physics 104 (08), 1161-1178, 2006 | 18 | 2006 |
Multiscale approach to the determination of the photoactive yellow protein signaling state ensemble M A. Rohrdanz, W Zheng, B Lambeth, J Vreede, C Clementi PLoS computational biology 10 (10), e1003797, 2014 | 7 | 2014 |
Multiscale characterization of macromolecular dynamics: application to photoacitve yellow protein MA Rohrdanz, W Zheng, B Lambeth, C Clementi Proceedings of the Conference on Extreme Science and Engineering Discovery …, 2013 | 1 | 2013 |
Controlled spontaneous emission JS Lee, MA Rohrdanz, AK Khitrin Journal of Physics B: Atomic, Molecular and Optical Physics 41 (4), 045504, 2008 | 1 | 2008 |
Accurate treatment of charge-transfer excitations in time-dependent density functional theory AW Lange, CF Williams, MA Rohrdanz, JM Herbert ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 239, 2010 | | 2010 |
Balanced Description of Ground-State Properties, Valence Excitations, and Charge-Transfer Excitations with Long-Range Corrected Density Functionals MA Rohrdanz, JM Herbert 64th International Symposium On Molecular Spectroscopy 64, RJ10", 2009 | | 2009 |