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Edina Rosta
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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
28352006
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
26382015
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
14432016
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
2242006
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
1942005
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
1872006
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
1782011
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
1422015
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
1222008
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
1212006
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity
DJ Huggins, PC Biggin, MA Dämgen, JW Essex, SA Harris, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (3), e1393, 2019
1142019
Extending the mirror neuron system model, I
J Bonaiuto, E Rosta, M Arbib
Biological cybernetics 96 (1), 9-38, 2007
1142007
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
1092002
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
1012009
Room-Temperature Optical Picocavities below 1 nm3 Accessing Single-Atom Geometries
C Carnegie, J Griffiths, B De Nijs, C Readman, R Chikkaraddy, ...
The Journal of Physical Chemistry Letters 9 (24), 7146-7151, 2018
942018
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
942009
Error and efficiency of replica exchange molecular dynamics simulations
E Rosta, G Hummer
The Journal of chemical physics 131 (16), 10B615, 2009
912009
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
892014
Advances in methods and algorithms in a modern quantum chemistry program package
JM Herbert, C Yeh Lin, T Van Voorhis, S Hung Chien, A Sodt, RP Steele, ...
Phys. Chem. Chem. Phys 8, 3172, 2006
882006
Cucurbit [7] uril as a supramolecular artificial enzyme for Diels–Alder reactions
A Palma, M Artelsmair, G Wu, X Lu, SJ Barrow, N Uddin, E Rosta, ...
Angewandte Chemie 129 (49), 15894-15898, 2017
762017
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