| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 2556 | 2006 |
| 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 | 1545 | 2015 |
| Single-molecule strong coupling at room temperature in plasmonic nanocavities R Chikkaraddy, B De Nijs, F Benz, SJ Barrow, OA Scherman, E Rosta, ... Nature 535 (7610), 127-130, 2016 | 780 | 2016 |
| On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins M Klähn, E Rosta, A Warshel Journal of the American Chemical Society 128 (47), 15310-15323, 2006 | 202 | 2006 |
| On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions M Klähn, S Braun-Sand, E Rosta, A Warshel The Journal of Physical Chemistry B 109 (32), 15645-15650, 2005 | 181 | 2005 |
| Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions E Rosta, M Klähn, A Warshel The Journal of Physical Chemistry B 110 (6), 2934-2941, 2006 | 170 | 2006 |
| Catalytic mechanism of RNA backbone cleavage by ribonuclease H from quantum mechanics/molecular mechanics simulations E Rosta, M Nowotny, W Yang, G Hummer Journal of the American Chemical Society 133 (23), 8934-8941, 2011 | 147 | 2011 |
| On the interpretation of the observed linear free energy relationship in phosphate hydrolysis: a thorough computational study of phosphate diester hydrolysis in solution E Rosta, SCL Kamerlin, A Warshel Biochemistry 47 (12), 3725-3735, 2008 | 117 | 2008 |
| Extending the mirror neuron system model, I J Bonaiuto, E Rosta, M Arbib Biological cybernetics 96 (1), 9-38, 2007 | 108 | 2007 |
| Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases G Hong, E Rosta, A Warshel The Journal of Physical Chemistry B 110 (39), 19570-19574, 2006 | 103 | 2006 |
| Free energies from dynamic weighted histogram analysis using unbiased Markov state model E Rosta, G Hummer Journal of chemical theory and computation 11 (1), 276-285, 2015 | 100 | 2015 |
| Two-body zeroth order Hamiltonians in multireference perturbation theory: The APSG reference state E Rosta, PR Surján The Journal of chemical physics 116 (3), 878-890, 2002 | 94 | 2002 |
| Thermostat artifacts in replica exchange molecular dynamics simulations E Rosta, NV Buchete, G Hummer Journal of chemical theory and computation 5 (5), 1393-1399, 2009 | 87 | 2009 |
| Artificial reaction coordinate “tunneling” in free‐energy calculations: The catalytic reaction of RNase H E Rosta, HL Woodcock, BR Brooks, G Hummer Journal of computational chemistry 30 (11), 1634-1641, 2009 | 81 | 2009 |
| Error and efficiency of replica exchange molecular dynamics simulations E Rosta, G Hummer The Journal of chemical physics 131 (16), 10B615, 2009 | 78 | 2009 |
| Statistically optimal analysis of state-discretized trajectory data from multiple thermodynamic states H Wu, ASJS Mey, E Rosta, F Noé The Journal of Chemical Physics 141 (21), 12B629_1, 2014 | 67 | 2014 |
| Covalent bond orders and atomic valences from correlated wavefunctions JG Ángyán, E Rosta, PR Surján Chemical physics letters 299 (1), 1-8, 1999 | 67 | 1999 |
| Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution E Rosta, M Haranczyk, ZT Chu, A Warshel The Journal of Physical Chemistry B 112 (18), 5680-5692, 2008 | 58 | 2008 |
| Quantum mechanical/molecular mechanical free energy simulations of the self-cleavage reaction in the hepatitis delta virus ribozyme A Ganguly, P Thaplyal, E Rosta, PC Bevilacqua, S Hammes-Schiffer Journal of the American Chemical Society 136 (4), 1483-1496, 2014 | 51 | 2014 |
| Light-regulated molecular trafficking in a synthetic water-soluble host J del Barrio, STJ Ryan, PG Jambrina, E Rosta, OA Scherman Journal of the American Chemical Society 138 (18), 5745-5748, 2016 | 46 | 2016 |
Oren A. SchermanDirector of the Melville Laboratory for Polymer Synthesis, Department of Chemistry, University ofVerified email at cam.ac.uk
