Benedetta Mennucci, Ph.D. - Publications

Affiliations: 
Chemistry University of Pisa, Pisa, Toscana, Italy 
Area:
Theoretical Chemistry
Website:
https://www1.dcci.unipi.it/molecolab/people/prof-benedetta-mennucci/

310 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Nottoli M, Nifosì R, Mennucci B, Lipparini F. Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation. Journal of Chemical Theory and Computation. PMID 34476941 DOI: 10.1021/acs.jctc.1c00555  1
2021 Macaluso V, Hashem S, Nottoli M, Lipparini F, Cupellini L, Mennucci B. Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics. The Journal of Physical Chemistry. B. PMID 34476939 DOI: 10.1021/acs.jpcb.1c05753  1
2021 Bondanza M, Jacquemin D, Mennucci B. Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems. The Journal of Physical Chemistry Letters. 6604-6612. PMID 34251826 DOI: 10.1021/acs.jpclett.1c01929  1
2021 Nottoli M, Bondanza M, Lipparini F, Mennucci B. An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone. The Journal of Chemical Physics. 154: 184107. PMID 34241028 DOI: 10.1063/5.0046844  1
2021 Guido CA, Chrayteh A, Scalmani G, Mennucci B, Jacquemin D. Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models. Journal of Chemical Theory and Computation. PMID 34224244 DOI: 10.1021/acs.jctc.1c00490  1
2021 Macaluso V, Salvadori G, Cupellini L, Mennucci B. The structural changes in the signaling mechanism of bacteriophytochromes in solution revealed by a multiscale computational investigation. Chemical Science. 12: 5555-5565. PMID 34168792 DOI: 10.1039/d1sc00186h  1
2021 Mascoli V, Liguori N, Cupellini L, Elias E, Mennucci B, Croce R. Uncovering the interactions driving carotenoid binding in light-harvesting complexes. Chemical Science. 12: 5113-5122. PMID 34163750 DOI: 10.1039/d1sc00071c  1
2021 Cardoso Ramos F, Cupellini L, Mennucci B. Computational Investigation of Structural and Spectroscopic Properties of LOV-Based Proteins with Improved Fluorescence. The Journal of Physical Chemistry. B. PMID 33566620 DOI: 10.1021/acs.jpcb.0c10834  1
2021 Nottoli M, Cupellini L, Lipparini F, Granucci G, Mennucci B. Multiscale Models for Light-Driven Processes. Annual Review of Physical Chemistry. PMID 33561359 DOI: 10.1146/annurev-physchem-090419-104031  1
2020 Persano L, Szukalski A, Gaio M, Moffa M, Salvadori G, Sznitko L, Camposeo A, Mysliwiec J, Sapienza R, Mennucci B, Pisignano D. Dye Stabilization and Wavelength Tunability in Lasing Fibers Based on DNA. Advanced Optical Materials. 8: 2001039. PMID 33365226 DOI: 10.1002/adom.202001039  1
2020 Bondanza M, Cupellini L, Faccioli P, Mennucci B. Molecular Mechanisms of Activation in the Orange Carotenoid Protein Revealed by Molecular Dynamics. Journal of the American Chemical Society. PMID 33332967 DOI: 10.1021/jacs.0c10461  1
2020 Tölle J, Cupellini L, Mennucci B, Neugebauer J. Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization. The Journal of Chemical Physics. 153: 184113. PMID 33187428 DOI: 10.1063/5.0022677  1
2020 Nottoli M, Mennucci B, Lipparini F. Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA. Physical Chemistry Chemical Physics : Pccp. PMID 32844823 DOI: 10.1039/D0Cp03688A  1
2020 Lapillo M, Cignoni E, Cupellini L, Mennucci B. The energy transfer model of nonphotochemical quenching: Lessons from the minor CP29 antenna complex of plants. Biochimica Et Biophysica Acta. Bioenergetics. 148282. PMID 32721398 DOI: 10.1016/J.Bbabio.2020.148282  1
2020 Sláma V, Cupellini L, Mennucci B. Exciton properties and optical spectra of light harvesting complex II from a fully atomistic description. Physical Chemistry Chemical Physics : Pccp. 22: 16783-16795. PMID 32662461 DOI: 10.1039/D0Cp02492A  1
2020 Bondanza M, Nottoli M, Cupellini L, Lipparini F, Mennucci B. Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? Physical Chemistry Chemical Physics : Pccp. PMID 32588851 DOI: 10.1039/D0Cp02119A  1
2020 Macaluso V, Cupellini L, Salvadori G, Lipparini F, Mennucci B. Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome. Physical Chemistry Chemical Physics : Pccp. PMID 32255458 DOI: 10.1039/D0Cp00372G  1
2020 Cupellini L, Calvani D, Jacquemin D, Mennucci B. Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants. Nature Communications. 11: 662. PMID 32005811 DOI: 10.1038/S41467-020-14488-6  1
2020 Hashem S, Cupellini L, Lipparini F, Mennucci B. A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein Molecular Physics. DOI: 10.1080/00268976.2020.1771449  1
2020 Bondanza M, Cupellini L, Lipparini F, Mennucci B. The Multiple Roles of the Protein in the Photoactivation of Orange Carotenoid Protein Chem. 6: 187-203. DOI: 10.1016/J.Chempr.2019.10.014  1
2019 Cardoso Ramos F, Nottoli M, Cupellini L, Mennucci B. The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling. Chemical Science. 10: 9650-9662. PMID 32055335 DOI: 10.1039/C9Sc02886B  1
2019 Loco D, Lagardère L, Cisneros GA, Scalmani G, Frisch M, Lipparini F, Mennucci B, Piquemal JP. Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings. Chemical Science. 10: 7200-7211. PMID 31588288 DOI: 10.1039/C9Sc01745C  1
2019 Aydinoglu S, Pasti A, Biver T, Mennucci B. Auramine O interaction with DNA: a combined spectroscopic and TD-DFT analysis. Physical Chemistry Chemical Physics : Pccp. PMID 31528919 DOI: 10.1039/C9Cp03071A  1
2019 Nifosì R, Mennucci B, Filippi C. The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation. Physical Chemistry Chemical Physics : Pccp. PMID 31464320 DOI: 10.1039/C9Cp03722E  1
2019 Cupellini L, Bondanza M, Nottoli M, Mennucci B. Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation. Biochimica Et Biophysica Acta. Bioenergetics. PMID 31386831 DOI: 10.1016/J.Bbabio.2019.07.004  1
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Mennucci B, et al. The Periodic Table. The Journal of Physical Chemistry Letters. 10: 4051-4062. PMID 31315403 DOI: 10.1021/acs.jpclett.9b01057  1
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Mennucci B, et al. The Periodic Table. The Journal of Physical Chemistry. A. 123: 5837-5848. PMID 31315402 DOI: 10.1021/Acs.Jpca.9B03461  1
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Mennucci B, et al. The Periodic Table. The Journal of Physical Chemistry. B. 123: 5973-5984. PMID 31315401 DOI: 10.1021/Acs.Jpcb.9B03463  1
2019 Macii F, Salvadori G, Bonini R, Giannarelli S, Mennucci B, Biver T. Binding of model polycyclic aromatic hydrocarbons and carbamate-pesticides to DNA, BSA, micelles and liposomes. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 223: 117313. PMID 31277031 DOI: 10.1016/J.Saa.2019.117313  1
2019 Segatta F, Cupellini L, Garavelli M, Mennucci B. Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems. Chemical Reviews. PMID 31276384 DOI: 10.1021/Acs.Chemrev.9B00135  1
2019 Ren S, Lipparini F, Mennucci B, Caricato M. Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States. Journal of Chemical Theory and Computation. PMID 31265278 DOI: 10.1021/Acs.Jctc.9B00468  1
2019 Scholes GD, Schatz GC, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Zhang J. JPCL: A Dynamic Journal with a Global Reach. The Journal of Physical Chemistry Letters. 10: 113-114. PMID 30985143 DOI: 10.1021/Acs.Jpclett.8B03623  1
2019 Iuliano V, Talotta C, Gaeta C, Soriente A, De Rosa M, Geremia S, Hickey N, Mennucci B, Neri P. Negative Solvatochromism in a N-Linked p-Pyridiniumcalix[4]arene Derivative. Organic Letters. PMID 30938161 DOI: 10.1021/Acs.Orglett.9B00683  0.01
2019 Cupellini L, Wityk P, Mennucci B, Rak J. Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories. Physical Chemistry Chemical Physics : Pccp. PMID 30729242 DOI: 10.1039/C8Cp07700B  1
2019 Liu H, Jenkins AJ, Wildman A, Frisch MJ, Lipparini F, Mennucci B, Li X. Time-dependent Complete Active Space Embedded in Polarizable Force Field. Journal of Chemical Theory and Computation. PMID 30689381 DOI: 10.1021/Acs.Jctc.8B01152  1
2018 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. Editorial: 2017 in Perspective. The Journal of Physical Chemistry Letters. 9: 138-140. PMID 30985123 DOI: 10.1021/Acs.Jpclett.7B03309  1
2018 Wildman A, Donati G, Lipparini F, Mennucci B, Li X. Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model. Journal of Chemical Theory and Computation. PMID 30512961 DOI: 10.1021/Acs.Jctc.8B00836  1
2018 Iacopino S, Jurinovich S, Cupellini L, Piccinini L, Cardarelli F, Perata P, Mennucci B, Giuntoli B, Licausi F. A synthetic oxygen sensor for plants based on animal hypoxia signalling. Plant Physiology. PMID 30459266 DOI: 10.1104/Pp.18.01003  1
2018 Cupellini L, Caprasecca S, Guido CA, Müh F, Renger T, Mennucci B. Coupling to Charge Transfer States Is the Key to Modulate the Optical Bands for Efficient Light-Harvesting in Purple Bacteria. The Journal of Physical Chemistry Letters. PMID 30449098 DOI: 10.1021/Acs.Jpclett.8B03233  1
2018 Menger MFSJ, Plasser F, Mennucci B, Gonzalez L. Surface hopping within an exciton picture - An electrostatic embedding scheme. Journal of Chemical Theory and Computation. PMID 30299941 DOI: 10.1021/Acs.Jctc.8B00763  1
2018 Doria S, Lapini A, Di Donato M, Righini R, Azzaroli N, Iagatti A, Caram JR, Sinclair TS, Cupellini L, Jurinovich S, Mennucci B, Zanotti G, Paoletti AM, Pennesi G, Foggi P. Understanding the influence of disorder on the exciton dynamics and energy transfer in Zn-phthalocyanine H-aggregates. Physical Chemistry Chemical Physics : Pccp. 20: 22331-22341. PMID 30124697 DOI: 10.1039/C8Cp02172D  1
2018 Caprasecca S, Corni S, Mennucci B. Shaping excitons in light-harvesting proteins through nanoplasmonics. Chemical Science. 9: 6219-6227. PMID 30090309 DOI: 10.1039/C8Sc01162A  1
2018 Meneghin E, Volpato A, Cupellini L, Bolzonello L, Jurinovich S, Mascoli V, Carbonera D, Mennucci B, Collini E. Coherence in carotenoid-to-chlorophyll energy transfer. Nature Communications. 9: 3160. PMID 30089871 DOI: 10.1038/S41467-018-05596-5  1
2018 Loco D, Buda F, Lugtenburg J, Mennucci B. The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment. The Journal of Physical Chemistry Letters. 2404-2410. PMID 29683674 DOI: 10.1021/Acs.Jpclett.8B00763  1
2018 Loco D, Jurinovich S, Cupellini L, Menger MFSJ, Mennucci B. The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 29577138 DOI: 10.1039/C8Pp00033F  1
2018 Nottoli M, Jurinovich S, Cupellini L, Gardiner AT, Cogdell R, Mennucci B. The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria. Photosynthesis Research. PMID 29502240 DOI: 10.1007/S11120-018-0492-1  1
2018 Ianeselli A, Orioli S, Spagnolli G, Faccioli P, Cupellini L, Jurinovich S, Mennucci B. The atomic detail of protein folding revealed by an ab initio reappraisal of circular dichroism. Journal of the American Chemical Society. PMID 29473417 DOI: 10.1021/Jacs.7B12399  1
2018 Curutchet C, Cupellini L, Kongsted J, Corni S, Frediani L, Steindal AH, Guido CA, Scalmani G, Mennucci B. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models. Journal of Chemical Theory and Computation. PMID 29439575 DOI: 10.1021/Acs.Jctc.7B00912  1
2018 Guido CA, Mennucci B, Scalmani G, Jacquemin D. Excited State Dipole Moments in Solution: Comparison Between State-Specific and Linear-Response TD-DFT Values. Journal of Chemical Theory and Computation. PMID 29385339 DOI: 10.1021/Acs.Jctc.7B01230  1
2018 Shiraogawa T, Ehara M, Jurinovich S, Cupellini L, Mennucci B. Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems. Journal of Computational Chemistry. PMID 29384204 DOI: 10.1002/Jcc.25169  1
2018 Azarias C, Cupellini L, Belhboub A, Mennucci B, Jacquemin D. Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle. Physical Chemistry Chemical Physics : Pccp. PMID 29299558 DOI: 10.1039/C7Cp06814J  1
2018 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. Editorial: 2017 in Perspective. The Journal of Physical Chemistry Letters. 9: 138-140. PMID 29298490 DOI: 10.1021/acs.jpclett.7b03309  1
2017 Loco D, Gelfand N, Jurinovich S, Protti S, Mezzetti A, Mennucci B. Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy. The Journal of Physical Chemistry. A. PMID 29236493 DOI: 10.1021/Acs.Jpca.7B10463  1
2017 Cupellini L, Giannini S, Mennucci B. Electron and excitation energy transfers in covalently linked donor-acceptor dyads: mechanisms and dynamics revealed using quantum chemistry. Physical Chemistry Chemical Physics : Pccp. 20: 395-403. PMID 29210394 DOI: 10.1039/C7Cp07002K  1
2017 Jurinovich S, Cupellini L, Guido CA, Mennucci B. EXAT: EXcitonic analysis tool. Journal of Computational Chemistry. PMID 29151259 DOI: 10.1002/Jcc.25118  1
2017 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. In the Limelight: Perspective Collections on Perovskites. The Journal of Physical Chemistry Letters. 8: 5688. PMID 29141411 DOI: 10.1021/Acs.Jpclett.7B02970  1
2017 Balevičius V, Fox KF, Bricker WP, Jurinovich S, Prandi IG, Mennucci B, Duffy CDP. Fine control of chlorophyll-carotenoid interactions defines the functionality of light-harvesting proteins in plants. Scientific Reports. 7: 13956. PMID 29066753 DOI: 10.1038/S41598-017-13720-6  1
2017 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. Perspective Collections in the Limelight. The Journal of Physical Chemistry Letters. 8: 5239. PMID 29046064 DOI: 10.1021/Acs.Jpclett.7B02682  1
2017 Donati G, Wildman A, Caprasecca S, Lingerfelt DB, Lipparini F, Mennucci B, Li X. Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field. The Journal of Physical Chemistry Letters. 5283-5289. PMID 28994290 DOI: 10.1021/Acs.Jpclett.7B02320  1
2017 Pouyandeh S, Iubini S, Jurinovich S, Omar Y, Mennucci B, Piazza F. Exciton transport in the PE545 complex: insight from atomistic QM/MM-based quantum master equations and elastic network models. Physical Biology. PMID 28976354 DOI: 10.1088/1478-3975/Aa90Ea  1
2017 Andreussi O, Prandi IG, Campetella M, Prampolini G, Mennucci B. CLASSICAL FORCE FIELDS TAILORED FOR QM APPLICATIONS: IS IT REALLY A FEASIBLE STRATEGY? Journal of Chemical Theory and Computation. PMID 28910099 DOI: 10.1021/Acs.Jctc.7B00777  1
2017 Mayer R, Tokuyasu T, Mayer P, Gomar J, Sabelle S, Mennucci B, Mayr H, Ofial AR. Solvation Accounts for the Counter-Intuitive Nucleophilicity Ordering of Peroxide Anions. Angewandte Chemie (International Ed. in English). PMID 28815833 DOI: 10.1002/Anie.201707086  0.01
2017 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. In the Limelight. The Journal of Physical Chemistry Letters. 8: 3925. PMID 28814084 DOI: 10.1021/Acs.Jpclett.7B02071  1
2017 Scholes GD, Bisquert J, Forsyth M, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. In the Limelight. The Journal of Physical Chemistry Letters. 8: 3718-3719. PMID 28768417 DOI: 10.1021/acs.jpclett.7b01914  1
2017 Loco D, Lagardère L, Caprasecca S, Lipparini F, Mennucci B, Piquemal JP. Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding. Journal of Chemical Theory and Computation. 13: 4025-4033. PMID 28759205 DOI: 10.1021/Acs.Jctc.7B00572  1
2017 Menger MFSJ, Caprasecca S, Mennucci B. Excited state gradients in polarizable QM/MM models: an induced dipole formulation. Journal of Chemical Theory and Computation. PMID 28700233 DOI: 10.1021/Acs.Jctc.7B00475  1
2017 Spezia R, Knecht S, Mennucci B. Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions. Physical Chemistry Chemical Physics : Pccp. PMID 28636682 DOI: 10.1039/C7Cp02941A  1
2017 Guido CA, Scalmani G, Mennucci B, Jacquemin D. Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation. The Journal of Chemical Physics. 146: 204106. PMID 28571373 DOI: 10.1063/1.4983696  1
2017 Segatta F, Cupellini L, Jurinovich S, Mukamel S, Dapor M, Taioli S, Garavelli M, Mennucci B. A quantum chemical interpretation of two-dimensional electronic spectroscopy of Light-Harvesting complexes. Journal of the American Chemical Society. PMID 28513172 DOI: 10.1021/Jacs.7B02130  1
2017 Azarias C, Russo R, Cupellini L, Mennucci B, Jacquemin D. Modeling excitation energy transfer in multi-BODIPY architectures. Physical Chemistry Chemical Physics : Pccp. PMID 28197587 DOI: 10.1039/C7Cp00427C  1
2017 Aghtar M, Kleinekathöfer U, Curutchet C, Mennucci B. Impact of electronic fluctuations and their description on the exciton dynamics in the light-harvesting complex PE545. The Journal of Physical Chemistry. B. PMID 28112938 DOI: 10.1021/Acs.Jpcb.6B10772  1
2017 Scholes GD, Bisquert J, Mennucci B, Prezhdo O, Zaera F, Zwier T, Schatz GC. The JPCL New Year's Editorial. The Journal of Physical Chemistry Letters. 8: 41. PMID 28052678 DOI: 10.1021/Acs.Jpclett.6B02781  1
2016 Fihey A, Russo R, Cupellini L, Jacquemin D, Mennucci B. Is energy transfer limiting multiphotochromism? answers from ab initio quantifications. Physical Chemistry Chemical Physics : Pccp. PMID 28009859 DOI: 10.1039/C6Cp07458H  1
2016 Cupellini L, Jurinovich S, Campetella M, Caprasecca S, Guido CA, Kelly SM, Gardiner AT, Cogdell R, Mennucci B. An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence. The Journal of Physical Chemistry. B. PMID 27791372 DOI: 10.1021/Acs.Jpcb.6B06585  1
2016 Guareschi R, Valsson O, Curutchet C, Mennucci B, Filippi C. Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin. The Journal of Physical Chemistry Letters. 4547-4553. PMID 27786481 DOI: 10.1021/Acs.Jpclett.6B02043  1
2016 Suhina T, Amirjalayer S, Mennucci B, Woutersen S, Hilbers M, Bonn D, Brouwer AM. Excited State Decay Pathways of Molecular Rotors: Twisted Intermediate or Conical Intersection? The Journal of Physical Chemistry Letters. PMID 27736089 DOI: 10.1021/Acs.Jpclett.6B02277  1
2016 Padula D, Jurinovich S, Di Bari L, Mennucci B. Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27699878 DOI: 10.1002/Chem.201602777  1
2016 Loco D, Polack É, Caprasecca S, Lagardère L, Lipparini F, Piquemal JP, Mennucci B. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations. Journal of Chemical Theory and Computation. 12: 3654-61. PMID 27340904 DOI: 10.1021/Acs.Jctc.6B00385  1
2016 Caprasecca S, Guido CA, Mennucci B. The Control of Coherences and Optical Responses of Pigment-Protein Complexes by Plasmonic Nanoantennae. The Journal of Physical Chemistry Letters. PMID 27223268 DOI: 10.1021/Acs.Jpclett.6B00828  1
2016 Lipparini F, Mennucci B. Perspective: Polarizable continuum models for quantum-mechanical descriptions. The Journal of Chemical Physics. 144: 160901. PMID 27131518 DOI: 10.1063/1.4947236  1
2016 Cupellini L, Jurinovich S, Prandi IG, Caprasecca S, Mennucci B. Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations. Physical Chemistry Chemical Physics : Pccp. PMID 27052105 DOI: 10.1039/C6Cp01437B  1
2016 Guareschi R, Zulfikri H, Daday C, Floris FM, Amovilli C, Mennucci B, Filippi C. Introducing QMC/MMpol: Quantum Monte Carlo in polarizable force fields for excited states. Journal of Chemical Theory and Computation. PMID 26959751 DOI: 10.1021/Acs.Jctc.6B00044  1
2016 Curutchet C, Mennucci B. Quantum Chemical Studies of Light Harvesting. Chemical Reviews. PMID 26958698 DOI: 10.1021/Acs.Chemrev.5B00700  1
2016 Prandi IG, Viani L, Andreussi O, Mennucci B. Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids. Journal of Computational Chemistry. PMID 26748488 DOI: 10.1002/Jcc.24286  1
2016 Kamat PV, Mennucci B, Prezhdo O, Scholes G, Zaera F, Zwier T, Schatz GC. Reaching Out with Physical Chemistry. The Journal of Physical Chemistry Letters. 7: 103-4. PMID 26740142 DOI: 10.1021/Acs.Jpclett.5B02734  1
2016 Mennucci B, Caprasecca S, Guido CA. Computational Studies of Environmental Effects and Their Interplay With Experiment Advances in Physical Organic Chemistry. 50: 203-241. DOI: 10.1016/Bs.Apoc.2016.04.001  1
2015 Loco D, Jurinovich S, Bari LD, Mennucci B. A fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved? Physical Chemistry Chemical Physics : Pccp. PMID 26646952 DOI: 10.1039/C5Cp06341H  1
2015 Guido CA, Jacquemin D, Adamo C, Mennucci B. Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description. Journal of Chemical Theory and Computation. 11: 5782-90. PMID 26642990 DOI: 10.1021/Acs.Jctc.5B00679  1
2015 Mennucci B, Scalmani G, Jacquemin D. Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model. Journal of Chemical Theory and Computation. 11: 847-50. PMID 26579738 DOI: 10.1021/acs.jctc.5b00108  1
2015 Andreussi O, Knecht S, Marian CM, Kongsted J, Mennucci B. Carotenoids and Light-Harvesting: From DFT/MRCI to the Tamm-Dancoff Approximation. Journal of Chemical Theory and Computation. 11: 655-666. PMID 26579601 DOI: 10.1021/Ct5011246  1
2015 Li Q, Mennucci B, Robb MA, Blancafort L, Curutchet C. Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum. Journal of Chemical Theory and Computation. 11: 1674-82. PMID 26574377 DOI: 10.1021/Ct5010388  1
2015 Caricato M, Curutchet C, Mennucci B, Scalmani G. Electronic Couplings for Resonance Energy Transfer from CCSD Calculations: From Isolated to Solvated Systems. Journal of Chemical Theory and Computation. 11: 5219-28. PMID 26574317 DOI: 10.1021/Acs.Jctc.5B00720  1
2015 Daday C, Curutchet C, Sinicropi A, Mennucci B, Filippi C. Chromophore-Protein Coupling beyond Nonpolarizable Models: Understanding Absorption in Green Fluorescent Protein. Journal of Chemical Theory and Computation. 11: 4825-39. PMID 26574271 DOI: 10.1021/Acs.Jctc.5B00650  1
2015 Lipparini F, Lagardère L, Raynaud C, Stamm B, Cancès E, Mennucci B, Schnieders M, Ren P, Maday Y, Piquemal JP. Polarizable molecular dynamics in a polarizable continuum solvent. Journal of Chemical Theory and Computation. 11: 623-34. PMID 26516318 DOI: 10.1021/Ct500998Q  1
2015 Kamat PV, Mennucci B, Prezhdo O, Scholes G, Zaera F, Zwier T, Schatz GC. A Prolific First Five Years. The Journal of Physical Chemistry Letters. 6: 180-2. PMID 26263109 DOI: 10.1021/Jz502524S  1
2015 Jurinovich S, Guido CA, Bruhn T, Pescitelli G, Mennucci B. The role of magnetic-electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes. Chemical Communications (Cambridge, England). 51: 10498-501. PMID 26033039 DOI: 10.1039/C5Cc03167B  1
2015 Jurinovich S, Viani L, Prandi IG, Renger T, Mennucci B. Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II. Physical Chemistry Chemical Physics : Pccp. 17: 14405-16. PMID 25872495 DOI: 10.1039/C4Cp05647G  1
2015 Jurinovich S, Viani L, Curutchet C, Mennucci B. Limits and potentials of quantum chemical methods in modelling photosynthetic antennae. Physical Chemistry Chemical Physics : Pccp. PMID 25865958 DOI: 10.1039/C5Cp00986C  1
2015 Ding F, Lingerfelt DB, Mennucci B, Li X. Time-dependent non-equilibrium dielectric response in QM/continuum approaches. The Journal of Chemical Physics. 142: 034120. PMID 25612702 DOI: 10.1063/1.4906083  1
2015 Andreussi O, Caprasecca S, Cupellini L, Guarnetti-Prandi I, Guido CA, Jurinovich S, Viani L, Mennucci B. Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles. The Journal of Physical Chemistry. A. 119: 5197-206. PMID 25419640 DOI: 10.1021/Jp509870B  1
2015 Andreussi O, Knecht S, Marian CM, Kongsted J, Mennucci B. Carotenoids and light-harvesting: From DFT/MRCI to the Tamm-Dancoff approximation Journal of Chemical Theory and Computation. 11: 655-666. DOI: 10.1021/ct5011246  1
2015 Li Q, Mennucci B, Robb MA, Blancafort L, Curutchet C. Polarizable QM/MM multiconfiguration self-consistent field approach with state-specific corrections: Environment effects on cytosine absorption spectrum Journal of Chemical Theory and Computation. 11: 1674-1682. DOI: 10.1021/ct5010388  1
2015 Lipparini F, Lagardère L, Raynaud C, Stamm B, Cancès E, Mennucci B, Schnieders M, Ren P, Maday Y, Piquemal JP. Polarizable molecular dynamics in a polarizable continuum solvent Journal of Chemical Theory and Computation. 11: 623-634. DOI: 10.1021/ct500998q  1
2015 Mennucci B, Scalmani G, Jacquemin D. Excited-state vibrations of solvated molecules: Going beyond the linear-response polarizable continuum model Journal of Chemical Theory and Computation. 11: 847-850. DOI: 10.1021/acs.jctc.5b00108  1
2015 Meng S, Caprasecca S, Guido CA, Jurinovich S, Mennucci B. Negative solvatochromism of push–pull biphenyl compounds: a theoretical study Theoretical Chemistry Accounts. 134: 1-10. DOI: 10.1007/S00214-015-1754-Z  1
2015 Mennucci B. Qm/mm approaches for the modeling of photoinduced processes in biological systems Quantum Modeling of Complex Molecular Systems. 325-342. DOI: 10.1007/978-3-319-21626-3_12  1
2015 Mennucci B, Eisenstein O, Fliegl H, Hopmann KH, Helgaker T, Ruud K. FemEx - Female excellence in theoretical and computational chemistry International Journal of Quantum Chemistry. 115: 1195-1196. DOI: 10.1002/Qua.24961  1
2015 Mennucci B. Modeling absorption and fluorescence solvatochromism with QM/Classical approaches International Journal of Quantum Chemistry. DOI: 10.1002/Qua.24889  1
2014 Chibani S, Laurent AD, Blondel A, Mennucci B, Jacquemin D. Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model. Journal of Chemical Theory and Computation. 10: 1848-51. PMID 26580516 DOI: 10.1021/Ct5001507  1
2014 Caprasecca S, Jurinovich S, Viani L, Curutchet C, Mennucci B. Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation. Journal of Chemical Theory and Computation. 10: 1588-98. PMID 26580371 DOI: 10.1021/Ct500021D  1
2014 Chibani S, Charaf-Eddin A, Mennucci B, Le Guennic B, Jacquemin D. Optical Signatures of OBO Fluorophores: A Theoretical Analysis. Journal of Chemical Theory and Computation. 10: 805-15. PMID 26580054 DOI: 10.1021/Ct4009848  1
2014 Concistrè M, Carignani E, Borsacchi S, Johannessen OG, Mennucci B, Yang Y, Geppi M, Levitt MH. Freezing of Molecular Motions Probed by Cryogenic Magic Angle Spinning NMR. The Journal of Physical Chemistry Letters. 5: 512-6. PMID 26276602 DOI: 10.1021/Jz4026276  1
2014 Lipparini F, Lagardère L, Scalmani G, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. The Journal of Physical Chemistry Letters. 5: 953-8. PMID 26270973 DOI: 10.1021/Jz5002506  1
2014 Lipparini F, Scalmani G, Lagardère L, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy. The Journal of Chemical Physics. 141: 184108. PMID 25399133 DOI: 10.1063/1.4901304  1
2014 Chibani S, Budzák Š, Medved' M, Mennucci B, Jacquemin D. Full cLR-PCM calculations of the solvatochromic effects on emission energies. Physical Chemistry Chemical Physics : Pccp. 16: 26024-9. PMID 25358902 DOI: 10.1039/C4Cp03919J  1
2014 Cupellini L, Amovilli C, Mennucci B. Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects? The Journal of Physical Chemistry. B. PMID 25302770 DOI: 10.1021/Jp507962N  1
2014 Jurinovich S, Curutchet C, Mennucci B. The Fenna-Matthews-Olson protein revisited: a fully polarizable (TD)DFT/MM description. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3194-204. PMID 25080315 DOI: 10.1002/Cphc.201402244  1
2014 Budzák S, Medved M, Mennucci B, Jacquemin D. Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model. The Journal of Physical Chemistry. A. 118: 5652-6. PMID 25014651 DOI: 10.1021/Jp5057623  1
2014 Viani L, Corbella M, Curutchet C, O'Reilly EJ, Olaya-Castro A, Mennucci B. Molecular basis of the exciton-phonon interactions in the PE545 light-harvesting complex. Physical Chemistry Chemical Physics : Pccp. 16: 16302-11. PMID 24978840 DOI: 10.1039/C4Cp01477D  1
2014 Jacquemin D, Chibani S, Le Guennic B, Mennucci B. Solvent effects on cyanine derivatives: a PCM investigation. The Journal of Physical Chemistry. A. 118: 5343-8. PMID 24959873 DOI: 10.1021/Jp504591T  1
2014 Biancardi A, Burgalassi A, Terenzi A, Spinello A, Barone G, Biver T, Mennucci B. A theoretical and experimental investigation of the spectroscopic properties of a DNA-intercalator salphen-type Zn(II) complex. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 7439-47. PMID 24828069 DOI: 10.1002/Chem.201304876  1
2014 Caprasecca S, Mennucci B. Excitation energy transfer in donor-bridge-acceptor systems: a combined quantum-mechanical/classical analysis of the role of the bridge and the solvent. The Journal of Physical Chemistry. A. 118: 6484-91. PMID 24766609 DOI: 10.1021/Jp502815R  1
2014 Calucci L, Carignani E, Geppi M, Macchi S, Mennucci B, Urban S. Orientational order of two fluoro- and isothiocyanate-substituted nematogens by combination of 13C NMR spectroscopy and DFT calculations. The Journal of Physical Chemistry. B. 118: 3469-77. PMID 24605890 DOI: 10.1021/Jp412565S  1
2014 Jurinovich S, Pescitelli G, Di Bari L, Mennucci B. A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra. Physical Chemistry Chemical Physics : Pccp. 16: 16407-18. PMID 24603889 DOI: 10.1039/C3Cp55428G  1
2014 Lipparini F, Lagardère L, Scalmani G, Stamm B, Cancès E, Maday Y, Piquemal JP, Frisch MJ, Mennucci B. Quantum calculations in solution for large to very large molecules: A new linear scaling QM/continuum approach Journal of Physical Chemistry Letters. 5: 953-958. DOI: 10.1021/jz5002506  1
2014 Concistrè M, Carignani E, Borsacchi S, Johannessen OG, Mennucci B, Yang Y, Geppi M, Levitt MH. Freezing of molecular motions probed by cryogenic magic angle spinning NMR Journal of Physical Chemistry Letters. 5: 512-516. DOI: 10.1021/jz4026276  1
2014 Di Donato M, Iagatti A, Lapini A, Foggi P, Cicchi S, Lascialfari L, Fedeli S, Caprasecca S, Mennucci B. Combined experimental and theoretical study of efficient and ultrafast energy transfer in a molecular dyad Journal of Physical Chemistry C. 118: 23476-23486. DOI: 10.1021/Jp505957Q  1
2014 Mozgawa K, Mennucci B, Frediani L. Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions Journal of Physical Chemistry C. 118: 4715-4725. DOI: 10.1021/Jp4117276  1
2014 Chibani S, Laurent AD, Blondel A, Mennucci B, Jacquemin D. Excited-state geometries of solvated molecules: Going beyond the linear-response polarizable continuum model Journal of Chemical Theory and Computation. 10: 1848-1851. DOI: 10.1021/ct5001507  1
2014 Caprasecca S, Jurinovich S, Viani L, Curutchet C, Mennucci B. Geometry optimization in polarizable QM/MM models: The induced dipole formulation Journal of Chemical Theory and Computation. 10: 1588-1598. DOI: 10.1021/ct500021d  1
2014 Chibani S, Charaf-Eddin A, Mennucci B, Le Guennic B, Jacquemin D. Optical signatures of OBO fluorophores: A theoretical analysis Journal of Chemical Theory and Computation. 10: 805-815. DOI: 10.1021/ct4009848  1
2014 Corral I, González L, Mennucci B. Preface Computational and Theoretical Chemistry. 1040: v. DOI: 10.1016/S2210-271X(14)00276-X  1
2013 Lipparini F, Stamm B, Cancès E, Maday Y, Mennucci B. Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives. Journal of Chemical Theory and Computation. 9: 3637-48. PMID 26584117 DOI: 10.1021/Ct400280B  1
2013 Guido CA, Cortona P, Mennucci B, Adamo C. On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor. Journal of Chemical Theory and Computation. 9: 3118-26. PMID 26583991 DOI: 10.1021/Ct400337E  1
2013 Charaf-Eddin A, Planchat A, Mennucci B, Adamo C, Jacquemin D. Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT. Journal of Chemical Theory and Computation. 9: 2749-60. PMID 26583866 DOI: 10.1021/Ct4000795  1
2013 Guido CA, Knecht S, Kongsted J, Mennucci B. Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution. Journal of Chemical Theory and Computation. 9: 2209-20. PMID 26583715 DOI: 10.1021/Ct400021C  1
2013 List NH, Curutchet C, Knecht S, Mennucci B, Kongsted J. Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex. Journal of Chemical Theory and Computation. 9: 4928-38. PMID 26583411 DOI: 10.1021/Ct400560M  1
2013 Viani L, Curutchet C, Mennucci B. Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex. The Journal of Physical Chemistry Letters. 4: 372-7. PMID 26281726 DOI: 10.1021/Jz301987U  1
2013 Candelaresi M, Ragnoni E, Cappelli C, Corozzi A, Lima M, Monti S, Mennucci B, Nuti F, Papini AM, Foggi P. Conformational analysis of Gly-Ala-NHMe in D(2)O and DMSO solutions: a two-dimensional infrared spectroscopy study. The Journal of Physical Chemistry. B. 117: 14226-37. PMID 24164089 DOI: 10.1021/Jp406139T  1
2013 Knecht S, Marian CM, Kongsted J, Mennucci B. On the photophysics of carotenoids: a multireference DFT study of peridinin. The Journal of Physical Chemistry. B. 117: 13808-15. PMID 24090414 DOI: 10.1021/Jp4078739  1
2013 Andreussi O, Biancardi A, Corni S, Mennucci B. Plasmon-controlled light-harvesting: design rules for biohybrid devices via multiscale modeling. Nano Letters. 13: 4475-84. PMID 23981059 DOI: 10.1021/Nl402403V  1
2013 Cavazza M, Cifelli M, Domenici V, Funaioli T, Mennucci B, Veracini CA, Zandomeneghi M. Synthesis, chiroptical properties and density functional theory calculations of 3,3'-biphenyl-2,2'-bitropone. Chirality. 25: 648-55. PMID 23828068 DOI: 10.1002/Chir.22191  1
2013 Biancardi A, Biver T, Secco F, Mennucci B. An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools. Physical Chemistry Chemical Physics : Pccp. 15: 4596-603. PMID 23423468 DOI: 10.1039/C3Cp44058C  1
2013 Mennucci B. Modeling environment effects on spectroscopies through QM/classical models. Physical Chemistry Chemical Physics : Pccp. 15: 6583-94. PMID 23385350 DOI: 10.1039/C3Cp44417A  1
2013 Angioni A, Corni S, Mennucci B. Can we control the electronic energy transfer in molecular dyads through metal nanoparticles? A QM/continuum investigation. Physical Chemistry Chemical Physics : Pccp. 15: 3294-303. PMID 23361439 DOI: 10.1039/C2Cp44010E  1
2013 Curutchet C, Novoderezhkin VI, Kongsted J, Muñoz-Losa A, van Grondelle R, Scholes GD, Mennucci B. Energy flow in the cryptophyte PE545 antenna is directed by bilin pigment conformation. The Journal of Physical Chemistry. B. 117: 4263-73. PMID 22992117 DOI: 10.1021/Jp305033D  1
2013 Viani L, Curutchet C, Mennucci B. Spatial and electronic correlations in the PE545 light-harvesting complex Journal of Physical Chemistry Letters. 4: 372-377. DOI: 10.1021/jz301987u  1
2013 Caprasecca S, Curutchet C, Mennucci B. Dissecting the nature of exciton interactions in ethyne-linked tetraarylporphyrin arrays Journal of Physical Chemistry C. 117: 12423-12431. DOI: 10.1021/Jp4020433  1
2013 List NH, Curutchet C, Knecht S, Mennucci B, Kongsted J. Toward reliable prediction of the energy ladder in multichromophoric systems: A benchmark study on the FMO light-harvesting complex Journal of Chemical Theory and Computation. 9: 4928-4938. DOI: 10.1021/ct400560m  1
2013 Guido CA, Cortona P, Mennucci B, Adamo C. On the metric of charge transfer molecular excitations: A simple chemical descriptor Journal of Chemical Theory and Computation. 9: 3118-3126. DOI: 10.1021/ct400337e  1
2013 Lipparini F, Stamm B, Cancès E, Maday Y, Mennucci B. Fast domain decomposition algorithm for continuum solvation models: Energy and first derivatives Journal of Chemical Theory and Computation. 9: 3637-3648. DOI: 10.1021/ct400280b  1
2013 Charaf-Eddin A, Planchat A, Mennucci B, Adamo C, Jacquemin D. Choosing a functional for computing absorption and fluorescence band shapes with TD-DFT Journal of Chemical Theory and Computation. 9: 2749-2760. DOI: 10.1021/ct4000795  1
2013 Guido CA, Knecht S, Kongsted J, Mennucci B. Benchmarking time-dependent density functional theory for excited state geometries of organic molecules in gas-phase and in solution Journal of Chemical Theory and Computation. 9: 2209-2220. DOI: 10.1021/ct400021c  1
2013 Mennucci B. Continuum Solvent Approaches Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. DOI: 10.1016/B978-0-12-409547-2.10848-0  1
2012 Caprasecca S, Curutchet C, Mennucci B. Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach. Journal of Chemical Theory and Computation. 8: 4462-4473. PMID 26605606 DOI: 10.1021/Ct300620W  1
2012 Jacquemin D, Planchat A, Adamo C, Mennucci B. TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes. Journal of Chemical Theory and Computation. 8: 2359-72. PMID 26588969 DOI: 10.1021/Ct300326F  1
2012 Jurinovich S, Degano I, Mennucci B. A strategy for the study of the interactions between metal-dyes and proteins with QM/MM approaches: the case of iron-gall dye. The Journal of Physical Chemistry. B. 116: 13344-52. PMID 23098270 DOI: 10.1021/Jp3083002  1
2012 Cammi R, Cappelli C, Mennucci B, Tomasi J. Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: methodology and diborane as a test case. The Journal of Chemical Physics. 137: 154112. PMID 23083153 DOI: 10.1063/1.4757285  1
2012 Marini A, Zupan?i? B, Domenici V, Mennucci B, Zalar B, Veracini CA. A photosensitive liquid crystal studied by 14N NMR, 2H NMR, and DFT calculations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 3958-65. PMID 23001812 DOI: 10.1002/Cphc.201200546  1
2012 Caprasecca S, Curutchet C, Mennucci B. Toward a unified modeling of environment and bridge-mediated contributions to electronic energy transfer: A fully polarizable QM/MM/PCM approach Journal of Chemical Theory and Computation. 8: 4462-4473. DOI: 10.1021/ct300620w  1
2012 Jacquemin D, Planchat A, Adamo C, Mennucci B. TD-DFT assessment of functionals for optical 0-0 transitions in solvated dyes Journal of Chemical Theory and Computation. 8: 2359-2372. DOI: 10.1021/ct300326f  1
2012 Biancardi A, Cammi R, Cappelli C, Mennucci B, Tomasi J. Modelling vibrational coupling in DNA oligomers: A computational strategy combining QM and continuum solvation models Theoretical Chemistry Accounts. 131: 1-10. DOI: 10.1007/S00214-012-1157-3  1
2012 Mennucci B. Polarizable continuum model Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 386-404. DOI: 10.1002/Wcms.1086  1
2011 Lipparini F, Scalmani G, Mennucci B, Frisch MJ. Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations. Journal of Chemical Theory and Computation. 7: 610-7. PMID 26596295 DOI: 10.1021/Ct1005906  1
2011 Mennucci B, Cappelli C, Cammi R, Tomasi J. Modeling solvent effects on chiroptical properties. Chirality. 23: 717-29. PMID 22135801 DOI: 10.1002/Chir.20984  1
2011 Jacquemin D, Mennucci B, Adamo C. Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments. Physical Chemistry Chemical Physics : Pccp. 13: 16987-98. PMID 21881657 DOI: 10.1039/C1Cp22144B  1
2011 Marini A, Macchi S, Jurinovich S, Catalano D, Mennucci B. Integrated NMR and computational study of push-pull NLO probes: interplay of solvent and structural effects. The Journal of Physical Chemistry. A. 115: 10035-44. PMID 21797250 DOI: 10.1021/Jp203864A  1
2011 Caprasecca S, Curutchet C, Mennucci B. Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 10: 1602-9. PMID 21776509 DOI: 10.1039/C1Pp05141E  1
2011 Parisio G, Marini A, Biancardi A, Ferrarini A, Mennucci B. Polarity-sensitive fluorescent probes in lipid bilayers: bridging spectroscopic behavior and microenvironment properties. The Journal of Physical Chemistry. B. 115: 9980-9. PMID 21770447 DOI: 10.1021/Jp205163W  1
2011 Biancardi A, Biver T, Marini A, Mennucci B, Secco F. Thiazole orange (TO) as a light-switch probe: a combined quantum-mechanical and spectroscopic study. Physical Chemistry Chemical Physics : Pccp. 13: 12595-602. PMID 21660321 DOI: 10.1039/C1Cp20812H  1
2011 Mennucci B, Curutchet C. The role of the environment in electronic energy transfer: a molecular modeling perspective. Physical Chemistry Chemical Physics : Pccp. 13: 11538-50. PMID 21597605 DOI: 10.1039/C1Cp20601J  1
2011 Speelman AL, Muñoz-Losa A, Hinkle KL, VanBeek DB, Mennucci B, Krueger BP. Using molecular dynamics and quantum mechanics calculations to model fluorescence observables. The Journal of Physical Chemistry. A. 115: 3997-4008. PMID 21417498 DOI: 10.1021/Jp1095344  1
2011 Curutchet C, Kongsted J, Muñoz-Losa A, Hossein-Nejad H, Scholes GD, Mennucci B. Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein. Journal of the American Chemical Society. 133: 3078-84. PMID 21322565 DOI: 10.1021/Ja110053Y  1
2011 Arunan E, Desiraju GR, Klein RA, Sadlej J, Scheiner S, Alkorta I, Clary DC, Crabtree RH, Dannenberg JJ, Hobza P, Kjaergaard HG, Legon AC, Mennucci B, Nesbitt DJ. Defining the hydrogen bond: An account (IUPAC Technical Report) Pure and Applied Chemistry. 83: 1619-1636. DOI: 10.1351/Pac-Rep-10-01-01  1
2011 Arunan E, Desiraju GR, Klein RA, Sadlej J, Scheiner S, Alkorta I, Clary DC, Crabtree RH, Dannenber JJ, Hobza P, Kjaergaard HG, Legon AC, Mennucci B, Nesbitt DJ. Definition of the hydrogen bond (IUPAC Recommendations 2011) Pure and Applied Chemistry. 83: 1637-1641. DOI: 10.1351/Pac-Rec-10-01-02  1
2011 Geppi M, Marini A, Mennucci B, Kula P, Spad?lo A, Kuczy?ski W, Urban S. Determination of order parameters in laterally fluorosubstituted terphenyls by 19F-NMR, optical and dielectric anisotropies Molecular Crystals and Liquid Crystals. 541: 104-117. DOI: 10.1080/15421406.2011.570171  1
2011 Marenich AV, Cramer CJ, Truhlar DG, Guido CA, Mennucci B, Scalmani G, Frisch MJ. Practical computation of electronic excitation in solution: Vertical excitation model Chemical Science. 2: 2143-2161. DOI: 10.1039/C1Sc00313E  1
2011 Carignani E, Borsacchi S, Marini A, Mennucci B, Geppi M. 13C chemical shielding tensors: A combined solid-state NMR and DFT study of the role of small-amplitude motions Journal of Physical Chemistry C. 115: 25023-25029. DOI: 10.1021/Jp2067556  1
2011 Sánchez-González A, Corni S, Mennucci B. Surface-enhanced fluorescence within a metal nanoparticle array: The role of solvent and plasmon couplings Journal of Physical Chemistry C. 115: 5450-5460. DOI: 10.1021/Jp111196F  1
2011 Lipparini F, Scalmani G, Mennucci B, Frisch MJ. Self-consistent field and polarizable continuum model: A new strategy of solution for the coupled equations Journal of Chemical Theory and Computation. 7: 610-617. DOI: 10.1021/ct1005906  1
2011 Seltmann J, Marini A, Mennucci B, Dey S, Kumar S, Lehmann M. Nonsymmetric bent-core liquid crystals based on a 1,3,4-thiadiazole core unit and their nematic mesomorphism Chemistry of Materials. 23: 2630-2636. DOI: 10.1021/Cm200643U  1
2011 Pipolo S, Cammi R, Rizzo A, Cappelli C, Mennucci B, Tomasi J. Cavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone International Journal of Quantum Chemistry. 111: 826-838. DOI: 10.1002/Qua.22804  1
2011 Aidas K, Mikkelsen KV, Mennucci B, Kongsted J. Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches International Journal of Quantum Chemistry. 111: 1511-1520. DOI: 10.1002/Qua.22624  1
2010 Weijo V, Mennucci B, Frediani L. Toward a General Formulation of Dispersion Effects for Solvation Continuum Models. Journal of Chemical Theory and Computation. 6: 3358-64. PMID 26617090 DOI: 10.1021/Ct1004565  1
2010 Neugebauer J, Curutchet C, Muñoz-Losa A, Mennucci B. A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings. Journal of Chemical Theory and Computation. 6: 1843-51. PMID 26615844 DOI: 10.1021/Ct100138K  1
2010 Marini A, Muñoz-Losa A, Biancardi A, Mennucci B. What is solvatochromism? The Journal of Physical Chemistry. B. 114: 17128-35. PMID 21128657 DOI: 10.1021/Jp1097487  1
2010 Guido CA, Jacquemin D, Adamo C, Mennucci B. On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules. The Journal of Physical Chemistry. A. 114: 13402-10. PMID 21126028 DOI: 10.1021/Jp109218Z  1
2010 Yang L, Caprasecca S, Mennucci B, Jang S. Theoretical investigation of the mechanism and dynamics of intramolecular coherent resonance energy transfer in soft molecules: a case study of dithia-anthracenophane. Journal of the American Chemical Society. 132: 16911-21. PMID 21050006 DOI: 10.1021/Ja103303U  1
2010 Lipparini F, Scalmani G, Mennucci B, Cancès E, Caricato M, Frisch MJ. A variational formulation of the polarizable continuum model. The Journal of Chemical Physics. 133: 014106. PMID 20614958 DOI: 10.1063/1.3454683  1
2010 Curutchet C, Feist FA, Van Averbeke B, Mennucci B, Jacob J, Müllen K, Basché T, Beljonne D. Superexchange-mediated electronic energy transfer in a model dyad. Physical Chemistry Chemical Physics : Pccp. 12: 7378-85. PMID 20544101 DOI: 10.1039/C003496G  1
2010 Marini A, Muñoz-Losa A, Pucci A, Ruggeri G, Mennucci B. Which strategy for molecular probe design? An answer from the integration of spectroscopy and QM modeling. Physical Chemistry Chemical Physics : Pccp. 12: 8999-9010. PMID 20532298 DOI: 10.1039/C003298K  1
2010 Guido CA, Mennucci B, Jacquemin D, Adamo C. Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory. Physical Chemistry Chemical Physics : Pccp. 12: 8016-23. PMID 20520913 DOI: 10.1039/B927489H  1
2010 Navarro JR, Plugge M, Loumaigne M, Sanchez-Gonzalez A, Mennucci B, Débarre A, Brouwer AM, Werts MH. Probing the interactions between disulfide-based ligands and gold nanoparticles using a functionalised fluorescent perylene-monoimide dye. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 9: 1042-54. PMID 20514373 DOI: 10.1039/C0Pp00063A  1
2010 Pavanello M, Adamowicz L, Volobuyev M, Mennucci B. Modeling hole transport in wet and dry DNA. The Journal of Physical Chemistry. B. 114: 4416-23. PMID 20235597 DOI: 10.1021/Jp9099094  1
2010 Caricato M, Mennucci B, Scalmani G, Trucks GW, Frisch MJ. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. The Journal of Chemical Physics. 132: 084102. PMID 20192285 DOI: 10.1063/1.3314221  1
2010 Dahlberg M, Marini A, Mennucci B, Maliniak A. Quantum chemical modeling of the cardiolipin headgroup. The Journal of Physical Chemistry. A. 114: 4375-87. PMID 20187622 DOI: 10.1021/Jp9110019  1
2010 Chiappe C, Mennucci B, Pomelli CS, Sanzone A, Marra A. A theoretical study of the copper(I)-catalyzed 1,3-dipolar cycloaddition reaction in dabco-based ionic liquids: the anion effect on regioselectivity. Physical Chemistry Chemical Physics : Pccp. 12: 1958-62. PMID 20145865 DOI: 10.1039/B921204C  1
2010 Mennucci B. Continuum solvation models: What else can we learn from them? Journal of Physical Chemistry Letters. 1: 1666-1674. DOI: 10.1021/Jz100506S  1
2010 Sánchez-González A, Muñoz-Losa A, Vukovic S, Corni S, Mennucci B. Quantum mechanical approach to solvent effects on the optical properties of metal nanoparticles and their efficiency as excitation energy transfer acceptors Journal of Physical Chemistry C. 114: 1553-1561. DOI: 10.1021/Jp911426F  1
2010 Biancardi A, Cappelli C, Mennucci B, Cammi R. Toward a quantum-mechanical description of 2D-IR spectra of solvated systems: The vibrational mode coupling within a polarizable continuum model Journal of Physical Chemistry B. 114: 4924-4930. DOI: 10.1021/Jp100634P  1
2010 Weijo V, Mennucci B, Frediani L. Toward a general formulation of dispersion effects for solvation continuum models Journal of Chemical Theory and Computation. 6: 3358-3364. DOI: 10.1021/ct1004565  1
2010 Neugebauer J, Curutchet C, Muñoz-Losa A, Mennucci B. A subsystem TDDFT approach for solvent screening effects on excitation energy transfer couplings Journal of Chemical Theory and Computation. 6: 1843-1851. DOI: 10.1021/ct100138k  1
2010 Kongsted J, Mennucci B, Coutinho K, Canuto S. Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches Chemical Physics Letters. 484: 185-191. DOI: 10.1016/J.Cplett.2009.11.026  1
2010 Cammi R, Cappelli C, Mennucci B, Tomasi J. Properties of excited states of molecules in solution described with continuum solvation models Practical Aspects of Computational Chemistry: Methods, Concepts and Applications. 19-36. DOI: 10.1007/978-90-481-2687-3_2  1
2010 Mennucci B. The Simulation of UV-Vis Spectroscopy with Computational Methods Computational Spectroscopy: Methods, Experiments and Applications. 151-171. DOI: 10.1002/9783527633272.ch5  1
2010 Tomasi J, Cappelli C, Mennucci B, Cammi R. From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes Quantum Biochemistry. 131-170. DOI: 10.1002/9783527629213.ch4  1
2009 Curutchet C, Muñoz-Losa A, Monti S, Kongsted J, Scholes GD, Mennucci B. Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model. Journal of Chemical Theory and Computation. 5: 1838-1848. PMID 26610008 DOI: 10.1021/Ct9001366  1
2009 Lipparini F, Scalmani G, Mennucci B. Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density. Physical Chemistry Chemical Physics : Pccp. 11: 11617-23. PMID 20024434 DOI: 10.1039/B915898G  1
2009 Borsacchi S, Calucci L, Czub J, Dabrowski R, Geppi M, Kuczy?ski W, Marini A, Mennucci B, Urban S. Orientational order of fluorinated mesogens containing the 1,3,2-dioxaborinane ring: a multidisciplinary approach. The Journal of Physical Chemistry. B. 113: 15783-94. PMID 19852505 DOI: 10.1021/Jp908241N  1
2009 Corozzi A, Mennucci B, Cammi R, Tomasi J. Structure versus solvent effects on nonlinear optical properties of push-pull systems: a quantum-mechanical study based on a polarizable continuum model. The Journal of Physical Chemistry. A. 113: 14774-84. PMID 19775142 DOI: 10.1021/Jp904906N  1
2009 Muñoz-Losa A, Curutchet C, Krueger BP, Hartsell LR, Mennucci B. Fretting about FRET: failure of the ideal dipole approximation. Biophysical Journal. 96: 4779-88. PMID 19527638 DOI: 10.1016/J.Bpj.2009.03.052  1
2009 Mennucci B, Cappelli C, Guido CA, Cammi R, Tomasi J. Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory. The Journal of Physical Chemistry. A. 113: 3009-20. PMID 19226132 DOI: 10.1021/Jp8094853  1
2009 Klamt A, Mennucci B, Tomasi J, Barone V, Curutchet C, Orozco M, Luque FJ. On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling". Accounts of Chemical Research. 42: 489-92; discussion 4. PMID 19222200 DOI: 10.1021/Ar800187P  1
2009 Aurora ML, Vukovic S, Corni S, Mennucci B. Nonplasmonic metal particles as excitation energy transfer acceptors: An unexpected efficiency revealed by quantum mechanics Journal of Physical Chemistry C. 113: 16364-16370. DOI: 10.1021/Jp904366F  1
2009 Vukovic S, Corni S, Mennucci B. Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model Journal of Physical Chemistry C. 113: 121-133. DOI: 10.1021/Jp808116Y  1
2009 Curutchet C, Muñoz-Losa A, Monti S, Kongsted J, Scholes GD, Mennucci B. Electronic energy transfer in condensed phase studied by a polarizable QM/MM model Journal of Chemical Theory and Computation. 5: 1838-1848. DOI: 10.1021/ct9001366  1
2008 Kulkarni AD, Mennucci B, Tomasi J. Response of Scalar Fields and Hydrogen Bonding to Excited-State Molecular Solvation of Carbonyl Compounds. Journal of Chemical Theory and Computation. 4: 578-85. PMID 26620932 DOI: 10.1021/Ct7002429  1
2008 Muñoz-Losa A, Curutchet C, Fdez Galván I, Mennucci B. Quantum mechanical methods applied to excitation energy transfer: a comparative analysis on excitation energies and electronic couplings. The Journal of Chemical Physics. 129: 034104. PMID 18647013 DOI: 10.1063/1.2953716  1
2008 Mennucci B, da Silva CO. A quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide, and their mixture. The Journal of Physical Chemistry. B. 112: 6803-13. PMID 18461992 DOI: 10.1021/Jp8009657  1
2008 Donati F, Pucci A, Cappelli C, Mennucci B, Ruggeri G. Modulation of the optical response of polyethylene films containing luminescent perylene chromophores. The Journal of Physical Chemistry. B. 112: 3668-79. PMID 18318533 DOI: 10.1021/Jp711193U  1
2008 Curutchet C, Mennucci B, Scholes GD, Beljonne D. Does Förster theory predict the rate of electronic energy transfer for a model dyad at low temperature? The Journal of Physical Chemistry. B. 112: 3759-66. PMID 18318527 DOI: 10.1021/Jp7106507  1
2008 Cappelli C, Mennucci B. Modeling the solvation of peptides. The case of (s)-N-acetylproline amide in liquid water. The Journal of Physical Chemistry. B. 112: 3441-50. PMID 18293964 DOI: 10.1021/Jp711006F  1
2008 Mennucci B, Caricato M, Ingrosso F, Cappelli C, Cammi R, Tomasi J, Scalmani G, Frisch MJ. How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media. The Journal of Physical Chemistry. B. 112: 414-23. PMID 18004838 DOI: 10.1021/Jp076138M  1
2008 Kulkarni AD, Mennucci B, Tomasi J. Response of scalar fields and hydrogen bonding to excited-state molecular solvation of carbonyl compounds Journal of Chemical Theory and Computation. 4: 578-585. DOI: 10.1021/ct7002429  1
2008 Cammi R, Verdolino V, Mennucci B, Tomasi J. Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure Chemical Physics. 344: 135-141. DOI: 10.1016/J.Chemphys.2007.12.010  1
2007 da Silva CO, Mennucci B. The Optical Rotation of Glucose Prototypes:  A Local or a Global Property? Journal of Chemical Theory and Computation. 3: 62-70. PMID 26627152 DOI: 10.1021/Ct600250W  1
2007 Curutchet C, Scholes GD, Mennucci B, Cammi R. How solvent controls electronic energy transfer and light harvesting: toward a quantum-mechanical description of reaction field and screening effects. The Journal of Physical Chemistry. B. 111: 13253-65. PMID 17973520 DOI: 10.1021/Jp075411H  1
2007 Lipparini F, Mennucci B. Embedding effects on charge-transport parameters in molecular organic materials. The Journal of Chemical Physics. 127: 144706. PMID 17935422 DOI: 10.1063/1.2786459  1
2007 Kongsted J, Mennucci B. How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models. The Journal of Physical Chemistry. A. 111: 9890-900. PMID 17845016 DOI: 10.1021/Jp074343W  1
2007 Mirkovic T, Doust AB, Kim J, Wilk KE, Curutchet C, Mennucci B, Cammi R, Curmi PM, Scholes GD. Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 6: 964-75. PMID 17721595 DOI: 10.1039/B704962E  1
2007 Mennucci B, Claps M, Evidente A, Rosini C. Absolute configuration of natural cyclohexene oxides by time dependent density functional theory calculation of the optical rotation: the absolute configuration of (-)-sphaeropsidone and (-)-episphaeropsidone revised. The Journal of Organic Chemistry. 72: 6680-91. PMID 17683144 DOI: 10.1021/Jo070806I  1
2007 Scholes GD, Curutchet C, Mennucci B, Cammi R, Tomasi J. How solvent controls electronic energy transfer and light harvesting. The Journal of Physical Chemistry. B. 111: 6978-82. PMID 17550286 DOI: 10.1021/Jp072540P  1
2007 Russo V, Curutchet C, Mennucci B. Towards a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. II. The through-bond contribution. The Journal of Physical Chemistry. B. 111: 853-63. PMID 17249829 DOI: 10.1021/Jp064603U  1
2007 Calucci L, Forte C, Csorba KF, Mennucci B, Pizzanelli S. Conformations of banana-shaped molecules studied by 2H NMR spectroscopy in liquid crystalline solvents. The Journal of Physical Chemistry. B. 111: 53-61. PMID 17201428 DOI: 10.1021/Jp066025N  1
2007 Mennucci B, Curutchet C, Cammi R, Scholes GD. How the molecular environment controls excitation energy transfer and light harvesting: A quantum mechanical model Aip Conference Proceedings. 963: 346-349. DOI: 10.1063/1.2836081  1
2007 Curutchet C, Russo V, Mennucci B. Through-bond versus through-space contributions on excitation energy transfer in condensed phase Aip Conference Proceedings. 963: 299-302. DOI: 10.1063/1.2836067  1
2007 Homem-De-Mello P, Mennucci B, Tomasi J, Da Silva ABF. Cationic dye dimers: A theoretical study Theoretical Chemistry Accounts. 118: 305-314. DOI: 10.1007/S00214-007-0261-2  1
2007 Mennucci B, Cappelli C, Cammi R, Tomasi J. A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase Theoretical Chemistry Accounts. 117: 1029-1039. DOI: 10.1007/S00214-006-0221-2  1
2007 Sadlej J, Pecul M, Barone V, Cimino P, Pavone M, Cappelli C, Stephens PJ, Devlin FJ, Ruud K, Hug W, Cammi R, Mennucci B, Rizzo A, Ferrarini A, Ågren H, et al. Properties and Spectroscopies Continuum Solvation Models in Chemical Physics: From Theory to Applications. 125-312. DOI: 10.1002/9780470515235.ch2  1
2007 Tomasi J, Cancès E, Pomelli CS, Caricato M, Scalmani G, Frisch MJ, Cammi R, Basilevsky MV, Chuev GN, Mennucci B. Modern Theories of Continuum Models Continuum Solvation Models in Chemical Physics: From Theory to Applications. 1-123. DOI: 10.1002/9780470515235.ch1  1
2007 Mennucci B, Cammi R. Continuum Solvation Models in Chemical Physics: From Theory to Applications Continuum Solvation Models in Chemical Physics: From Theory to Applications. 1-619. DOI: 10.1002/9780470515235  1
2006 Caricato M, Ingrosso F, Mennucci B, Sato H. Electron transfer in a radical ion pair: quantum calculations of the solvent reorganization energy. The Journal of Physical Chemistry. B. 110: 25115-21. PMID 17149937 DOI: 10.1021/Jp0632586  1
2006 Curutchet C, Cammi R, Mennucci B, Corni S. Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces. The Journal of Chemical Physics. 125: 054710. PMID 16942244 DOI: 10.1063/1.2227385  1
2006 Curutchet C, Orozco M, Luque FJ, Mennucci B, Tomasi J. Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model. Journal of Computational Chemistry. 27: 1769-80. PMID 16917857 DOI: 10.1002/Jcc.20480  1
2006 Bondesson L, Frediani L, Agren H, Mennucci B. Solvation of N3- at the water surface: the polarizable continuum model approach. The Journal of Physical Chemistry. B. 110: 11361-8. PMID 16771407 DOI: 10.1021/Jp060794P  1
2006 Caricato M, Mennucci B, Tomasi J, Ingrosso F, Cammi R, Corni S, Scalmani G. Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory. The Journal of Chemical Physics. 124: 124520. PMID 16599710 DOI: 10.1063/1.2183309  1
2006 Scalmani G, Frisch MJ, Mennucci B, Tomasi J, Cammi R, Barone V. Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model. The Journal of Chemical Physics. 124: 94107. PMID 16526845 DOI: 10.1063/1.2173258  1
2006 Ingrosso F, Ladanyi BM, Mennucci B, Scalmani G. Solvation of coumarin 153 in supercritical fluoroform. The Journal of Physical Chemistry. B. 110: 4953-62. PMID 16526736 DOI: 10.1021/Jp056226B  1
2006 Pavanello M, Mennucci B, Tomasi J. DFT calculation of deuterium quadrupolar tensor in crystal anthracene Theoretical Chemistry Accounts. 116: 711-717. DOI: 10.1007/S00214-006-0117-1  1
2006 Mennucci B. Time dependent solvation: A new frontier for quantum mechanical continuum models Theoretical Chemistry Accounts. 116: 31-42. DOI: 10.1007/S00214-005-0021-0  1
2005 Cappelli C, Mennucci B, Cammi R, Rizzo A. Quantum mechanical polarizable continuum model approach to the Kerr effect of pure liquids. The Journal of Physical Chemistry. B. 109: 18706-14. PMID 16853406 DOI: 10.1021/Jp053097Q  1
2005 Mennucci B, Martínez JM. How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. 15N and 17O nuclear shielding in water and in acetone. The Journal of Physical Chemistry. B. 109: 9830-8. PMID 16852183 DOI: 10.1021/Jp050035R  1
2005 Mennucci B, Martínez JM. How to model solvation of peptides? Insights from a quantum-mechanical and molecular dynamics study of N-methylacetamide. 1. Geometries, infrared, and ultraviolet spectra in water. The Journal of Physical Chemistry. B. 109: 9818-29. PMID 16852182 DOI: 10.1021/Jp050034Z  1
2005 Ingrosso F, Ladanyi BM, Mennucci B, Elola MD, Tomasi J. Solvation dynamics in acetonitrile: a study incorporating solute electronic response and nuclear relaxation. The Journal of Physical Chemistry. B. 109: 3553-64. PMID 16851393 DOI: 10.1021/Jp0456032  1
2005 Cappelli C, Mennucci B, Monti S. Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study. The Journal of Physical Chemistry. A. 109: 1933-43. PMID 16833527 DOI: 10.1021/jp044781s  1
2005 Curutchet C, Mennucci B. Toward a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. Journal of the American Chemical Society. 127: 16733-44. PMID 16305264 DOI: 10.1021/Ja055489G  1
2005 Corni S, Cammi R, Mennucci B, Tomasi J. Electronic excitation energies of molecules in solution within continuum solvation models: investigating the discrepancy between state-specific and linear-response methods. The Journal of Chemical Physics. 123: 134512. PMID 16223319 DOI: 10.1063/1.2039077  1
2005 Tomasi J, Mennucci B, Cammi R. Quantum mechanical continuum solvation models. Chemical Reviews. 105: 2999-3093. PMID 16092826 DOI: 10.1021/Cr9904009  1
2005 Caricato M, Ingrosso F, Mennucci B, Tomasi J. A time-dependent polarizable continuum model: theory and application. The Journal of Chemical Physics. 122: 154501. PMID 15945639 DOI: 10.1063/1.1879952  1
2005 Cammi R, Corni S, Mennucci B, Tomasi J. Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models. The Journal of Chemical Physics. 122: 104513. PMID 15836338 DOI: 10.1063/1.1867373  1
2005 Pavanello M, Mennucci B, Ferrarini A. Quantum-mechanical studies of NMR properties of solutes in liquid crystals: a new strategy to determine orientational order parameters. The Journal of Chemical Physics. 122: 064906. PMID 15740407 DOI: 10.1063/1.1843812  1
2005 Homem-de-Mello P, Mennucci B, Tomasi J, Da Silva ABF. The effects of solvation in the theoretical spectra of cationic dyes Theoretical Chemistry Accounts. 113: 274-280. DOI: 10.1007/S00214-005-0668-6  1
2005 Cappelli C, Corni S, Mennucci B, Tomasi J, Cammi R. Infrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model International Journal of Quantum Chemistry. 104: 716-726. DOI: 10.1002/Qua.20523  1
2004 Andreussi O, Corni S, Mennucci B, Tomasi J. Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape. The Journal of Chemical Physics. 121: 10190-202. PMID 15549894 DOI: 10.1063/1.1806819  1
2004 da Silva CO, Mennucci B, Vreven T. Density functional study of the optical rotation of glucose in aqueous solution. The Journal of Organic Chemistry. 69: 8161-4. PMID 15527314 DOI: 10.1021/Jo049147P  1
2004 Iozzi MF, Mennucci B, Tomasi J, Cammi R. Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the polarizable continuum model (PCM). The Journal of Chemical Physics. 120: 7029-40. PMID 15267604 DOI: 10.1063/1.1669389  1
2004 Ruud K, Mennucci B, Cammi R, Frediani L. The calculation of excited-state polarizabilities of solvated molecules Journal of Computational Methods in Sciences and Engineering. 4: 381-397. DOI: 10.3233/Jcm-2004-4314  1
2004 Mennucci B, Tomasi J, Cammi R. Excitonic splitting in conjugated molecular materials: A quantum mechanical model including interchain interactions and dielectric effects Physical Review B - Condensed Matter and Materials Physics. 70: 205212-1-205212-11. DOI: 10.1103/Physrevb.70.205212  1
2004 Caricato M, Mennucci B, Tomasi J. Solvent effects on the electronic spectra: An extension of the polarizable continuum model to the ZINDO method Journal of Physical Chemistry A. 108: 6248-6256. DOI: 10.1021/Jp048888R  1
2004 Klein RA, Mennucci B, Tomasi J. Ab initio calculations of 17O NMR-chemical shifts for water. The limits of PCM theory and the role of hydrogen-bond geometry and cooperativity Journal of Physical Chemistry A. 108: 5851-5863. DOI: 10.1021/Jp0487408  1
2004 Frediani L, Mennucci B, Cammi R. Quantum-mechanical continuum solvation study of the polarizability of halides at the water/air interface Journal of Physical Chemistry B. 108: 13796-13806. DOI: 10.1021/Jp048414S  1
2004 Nanu DE, Mennucci B, De Loos TW. Predicting infinite dilution activity coefficients with the group contribution solvation model: An extension of its applicability to aqueous systems Fluid Phase Equilibria. 221: 127-137. DOI: 10.1016/J.Fluid.2004.04.004  1
2004 Cammi R, Mennucci B, Pomelli C, Cappelli C, Corni S, Frediani L, Trucks GW, Frisch MJ. Second-order Møller-Plesset second derivatives for the polarizable continuum model: Theoretical bases and application to solvent effects in electrophilic bromination of ethylene Theoretical Chemistry Accounts. 111: 66-77. DOI: 10.1007/S00214-003-0521-8  1
2004 Mo SJ, Vreven T, Mennucci B, Morokuma K, Tomasi J. Theoretical study of the SN2 reaction of Cl- (H 2O) + CH3Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM - PCM) Theoretical Chemistry Accounts. 111: 154-161.  1
2003 Ruud K, Frediani L, Cammi R, Mennucci B. Solvent effects on the indirect spin-spin coupling constants of benzene:The DFT-PCM approach International Journal of Molecular Sciences. 4: 119-134. DOI: 10.3390/I4030119  1
2003 Cammi R, Frediani L, Mennucci B, Ruud K. Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution Journal of Chemical Physics. 119: 5818-5827. DOI: 10.1063/1.1603728  1
2003 Cappelli C, Rizzo A, Mennucci B, Tomasi J, Cammi R, Rikken GLJA, Mathevet R, Rizzo C. The Cotton-Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution Journal of Chemical Physics. 118: 10712-10724. DOI: 10.1063/1.1571813  1
2003 Da Silva CO, Mennucci B, Vreven T. Combining microsolvation and polarizable continuum studies: New insights in the rotation mechanism of amides in water Journal of Physical Chemistry A. 107: 6630-6637. DOI: 10.1021/Jp0346918  1
2003 Tomasi J, Mennucci B, Laug P. The modeling and simulation of the liquid phase Handbook of Numerical Analysis. 10: 271-375. DOI: 10.1016/S1570-8659(03)10004-X  1
2003 Ingrosso F, Mennucci B, Tomasi J. Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents Journal of Molecular Liquids. 108: 21-46. DOI: 10.1016/S0167-7322(03)00172-7  1
2003 Cammi R, Frediani L, Mennucci B, Tomasi J. Calculation of nonlinear optical susceptibilities of pure liquids within the Polarizable Continuum Model: The effect of the macroscopic nonlinear polarization at the output frequency Journal of Molecular Structure: Theochem. 633: 209-216. DOI: 10.1016/S0166-1280(03)00275-6  1
2003 Mennucci B, Cammi R. Ab initio model to predict NMR shielding tensors for solutes in liquid crystals International Journal of Quantum Chemistry. 93: 121-130. DOI: 10.1002/Qua.10541  1
2002 Mennucci B. Hydrogen bond versus polar effects: an ab initio analysis on n --> pi* absorption spectra and N nuclear shieldings of diazines in solution. Journal of the American Chemical Society. 124: 1506-15. PMID 11841322 DOI: 10.1021/Ja0118542  1
2002 Cammi R, Frediani L, Mennucci B, Tomasi J, Ruud K, Mikkelsen KV. A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation Journal of Chemical Physics. 117: 13-26. DOI: 10.1063/1.1480871  1
2002 Bandyopadhyay P, Gordon MS, Mennucci B, Tomasi J. An integrated effective fragment-polarizable continuum approach to solvation: Theory and application to glycine Journal of Chemical Physics. 116: 5023-5032. DOI: 10.1063/1.1433503  1
2002 Tomasi J, Cammi R, Mennucci B, Cappelli C, Corni S. Molecular properties in solution described with a continuum solvation model Physical Chemistry Chemical Physics. 4: 5697-5712. DOI: 10.1039/B207281P  1
2002 Cappelli C, Corni S, Mennucci B, Cammi R, Tomasi J. Vibrational circular dichroism within the polarizable continuum model: A theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution Journal of Physical Chemistry A. 106: 12331-12339. DOI: 10.1021/Jp021273E  1
2002 Mennucci B, Tomasi J, Cammi R, Cheeseman JR, Frisch MJ, Devlin FJ, Gabriel S, Stephens PJ. Polarizable continuum model (PCM) calculations of solvent effects on optical rotations of chiral molecules Journal of Physical Chemistry A. 106: 6102-6113. DOI: 10.1021/Jp020124T  1
2002 Martínez JM, Pappalardo RR, Sánchez Marcos E, Mennucci B, Tomasi J. Analysis of the opposite solvent effects caused by different solute cavities on the metal-water distance of monoatomic cation hydrates Journal of Physical Chemistry B. 106: 1118-1123. DOI: 10.1021/jp012404z  1
2001 Cancès E, Mennucci B. The escaped charge problem in solvation continuum models Journal of Chemical Physics. 115: 6130-6135. DOI: 10.1063/1.1401157  1
2001 Vreven T, Mennucci B, Da Silva CO, Morokuma K, Tomasi J. The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution Journal of Chemical Physics. 115: 62-72. DOI: 10.1063/1.1376127  1
2001 Cancès E, Mennucci B. Comment on "reaction field treatment of charge penetration" [J. Chem. Phys. 112, 5558 (2000)] Journal of Chemical Physics. 114: 4744-4745. DOI: 10.1063/1.1349091  1
2001 Mennucci B, Toniolo A, Tomasi J. Theoretical study of guanine from gas phase to aqueous solution: Role of tautomerism and its implications in absorption and emission spectra Journal of Physical Chemistry A. 105: 7126-7134. DOI: 10.1021/Jp0111362  1
2001 Mennucci B, Martínez JM, Tomasi J. Solvent effects on nuclear shieldings: Continuum or discrete solvation models to treat hydrogen bond and polarity effects? Journal of Physical Chemistry A. 105: 7287-7296. DOI: 10.1021/Jp010837W  1
2001 Mennucci B, Toniolo A, Tomasi J. Theoretical study of the photophysics of adenine in solution: Tautomerism, deactivation mechanisms, and comparison with the 2-aminopurine fluorescent isomer Journal of Physical Chemistry A. 105: 4749-4757. DOI: 10.1021/Jp0045843  1
2001 Cappelli C, Mennucci B, Tomasi J, Cammi R, Rizzo A. The Cotton-Mouton effect of gaseous N2 , CO, CO2 , N2O , OCS and CS2 : a density functional approach to high-order mixed electric and magnetic properties Chemical Physics Letters. 346: 251-258. DOI: 10.1016/S0009-2614(01)00932-0  1
2000 Cappelli C, Mennucci B, Da Silva CO, Tomasi J. Refinements on solvation continuum models: Hydrogen-bond effects on the OH stretch in liquid water and methanol Journal of Chemical Physics. 112: 5382-5392. DOI: 10.1063/1.481108  1
2000 Cappelli C, Corni S, Cammi R, Mennucci B, Tomasi J. Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model Journal of Chemical Physics. 113: 11270-11279. DOI: 10.1063/1.1328070  1
2000 Cammi R, Mennucci B, Tomasi J. An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution Journal of Physical Chemistry A. 104: 4690-4698. DOI: 10.1021/Jp994163P  1
2000 Mennucci B, Toniolo A, Tomasi J. Ab initio study of the electronic excited states in 4-(N,N-dimethylamino)benzonitrile with inclusion of solvent effects: The internal charge transfer process Journal of the American Chemical Society. 122: 10621-10630. DOI: 10.1021/Ja000814F  1
2000 Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Mennucci B, Tomasi J. Prediction of optical rotation using density functional theory: 6,8-Dioxabicyclo[3.2.1]octanes Tetrahedron Asymmetry. 11: 2443-2448. DOI: 10.1016/S0957-4166(00)00178-6  1
2000 Gontrani L, Mennucci B, Tomasi J. Glycine and alanine: A theoretical study of solvent effects upon energetics and molecular response properties Journal of Molecular Structure: Theochem. 500: 113-127. DOI: 10.1016/S0166-1280(00)00390-0  1
2000 Cammi R, Mennucci B, Tomasi J. Fast evaluation of geometries and properties of excited molecules in solution: A Tamm-Dancoff model with application to 4-dimethylaminobenzonitrile Journal of Physical Chemistry A. 104: 5631-5637.  1
1999 Amovilli C, Floris FM, Mennucci B. Theoretical Modeling of the Symmetric (C2v) Electrophilic Attachment of Chlorine to Ethylene in Aqueous Solution International Journal of Quantum Chemistry. 74: 59-67. DOI: 10.1002/(Sici)1097-461X(1999)74:1<59::Aid-Qua7>3.0.Co;2-6  1
1998 Mennucci B, Cammi R, Tomasi J. Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level Journal of Chemical Physics. 109: 2798-2807. DOI: 10.1063/1.476878  1
1998 Cancès E, Mennucci B, Tomasi J. Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications Journal of Chemical Physics. 109: 260-266. DOI: 10.1063/1.476559  1
1998 Amovilli C, Barone V, Cammi R, Cancès E, Cossi M, Mennucci B, Pomelli CS, Tomasi J. Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model Advances in Quantum Chemistry. 32: 227-261. DOI: 10.1016/S0065-3276(08)60416-5  1
1997 Cammi R, Cossi M, Mennucci B, Tomasi J. Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile Journal of Molecular Structure. 436: 567-575. DOI: 10.1016/S0022-2860(97)00209-3  1
1996 Tomasi J, Mennucci B, Cammi R. MEP: A tool for interpretation and prediction. From molecular structure to solvation effects Theoretical and Computational Chemistry. 3: 1-103. DOI: 10.1016/S1380-7323(96)80041-0  1
1994 Cossi M, Mennucci B, Tomasi J. Solute-solvent electrostatic interactions with non-homogeneous radial dielectric functions Chemical Physics Letters. 228: 165-170. DOI: 10.1016/0009-2614(94)00909-0  1
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