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Marika Savarese
Marika Savarese
Department of Drug Discovery and Development, Istituto Italiano di Tecnologia IIT
E-mailová adresa ověřena na: iit.it
Název
Citace
Citace
Rok
Benchmarking density functionals on structural parameters of small-/medium-sized organic molecules
É Brémond, M Savarese, NQ Su, ÁJ Pérez-Jiménez, X Xu, ...
Journal of chemical theory and computation 12 (2), 459-465, 2016
1962016
Fluorescence lifetimes and quantum yields of rhodamine derivatives: new insights from theory and experiment
M Savarese, A Aliberti, I De Santo, E Battista, F Causa, PA Netti, N Rega
The Journal of Physical Chemistry A 116 (28), 7491-7497, 2012
1392012
Exploring excited states using time dependent density functional theory and density-based indexes
C Adamo, T Le Bahers, M Savarese, L Wilbraham, G García, R Fukuda, ...
Coordination Chemistry Reviews 304, 166-178, 2015
1352015
Functionalized graphene as an electron‐cascade acceptor for air‐processed organic ternary solar cells
F Bonaccorso, N Balis, MM Stylianakis, M Savarese, C Adamo, M Gemmi, ...
Advanced Functional Materials 25 (25), 3870-3880, 2015
952015
Accuracy of TD-DFT geometries: a fresh look
E Bremond, M Savarese, C Adamo, D Jacquemin
Journal of chemical theory and computation 14 (7), 3715-3727, 2018
932018
Exploring the metric of excited state proton transfer reactions
M Savarese, PA Netti, C Adamo, N Rega, I Ciofini
The Journal of Physical Chemistry B 117 (50), 16165-16173, 2013
612013
Studies on the enantioselective iminium ion trapping of radicals triggered by an electron-relay mechanism
A Bahamonde, JJ Murphy, M Savarese, E Brémond, A Cavalli, ...
Journal of the American Chemical Society 139 (12), 4559-4567, 2017
602017
Range-separated double-hybrid functional from nonempirical constraints
E Bremond, M Savarese, ÁJ Pérez-Jiménez, JC Sancho-García, C Adamo
Journal of Chemical Theory and Computation 14 (8), 4052-4062, 2018
582018
Non-radiative decay paths in rhodamines: new theoretical insights
M Savarese, U Raucci, C Adamo, PA Netti, I Ciofini, N Rega
Physical Chemistry Chemical Physics 16 (38), 20681-20688, 2014
512014
Describing excited state intramolecular proton transfer in dual emissive systems: A density functional theory based analysis
L Wilbraham, M Savarese, N Rega, C Adamo, I Ciofini
The Journal of Physical Chemistry B 119 (6), 2459-2466, 2015
502015
Metrics for molecular electronic excitations: A comparison between orbital-and density-based descriptors
M Savarese, CA Guido, E Bremond, I Ciofini, C Adamo
The Journal of Physical Chemistry A 121 (40), 7543-7549, 2017
432017
Systematic improvement of density functionals through parameter-free hybridization schemes
E Bremond, M Savarese, ÁJ Pérez-Jiménez, JC Sancho-García, C Adamo
The journal of physical chemistry letters 6 (18), 3540-3545, 2015
412015
Intrinsic and dynamical reaction pathways of an excited state proton transfer
U Raucci, M Savarese, C Adamo, I Ciofini, N Rega
The Journal of Physical Chemistry B 119 (6), 2650-2657, 2015
402015
Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory
M Savarese, PA Netti, N Rega, C Adamo, I Ciofini
Physical Chemistry Chemical Physics 16 (18), 8661-8666, 2014
402014
Importance of orbital optimization for double-hybrid density functionals: Application of the OO-PBE-QIDH model for closed-and open-shell systems
JC Sancho-Garcia, AJ Pérez-Jiménez, M Savarese, E Brémond, C Adamo
The Journal of Physical Chemistry A 120 (10), 1756-1762, 2016
382016
Speed-up of the excited-state benchmarking: Double-hybrid density functionals as test cases
É Brémond, M Savarese, ÁJ Pérez-Jiménez, JC Sancho-Garcia, C Adamo
Journal of Chemical Theory and Computation 13 (11), 5539-5551, 2017
372017
Partnering dispersion corrections with modern parameter-free double-hybrid density functionals
JC Sancho-Garcia, É Brémond, M Savarese, AJ Pérez-Jiménez, C Adamo
Physical Chemistry Chemical Physics 19 (21), 13481-13487, 2017
352017
Quadratic integrand double-hybrid made spin-component-scaled
É Brémond, M Savarese, JC Sancho-García, ÁJ Pérez-Jiménez, C Adamo
The Journal of chemical physics 144 (12), 2016
342016
Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction
M Savarese, E Bremond, C Adamo
Theoretical Chemistry Accounts 135, 1-11, 2016
322016
A qualitative model to identify non-radiative decay channels: the spiropyran as case study
M Savarese, U Raucci, PA Netti, C Adamo, N Rega, I Ciofini
Theoretical Chemistry Accounts 135, 1-7, 2016
262016
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Články 1–20