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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/
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314 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
2024 Sheppard D, Espinoza-Corral R, Lechno-Yossef S, Sutter M, Arcidiacono A, Cignoni E, Cupellini L, Mennucci B, Kerfeld CA. N-terminal domain homologs of the orange carotenoid protein increase quenching of cyanobacterial phycobilisomes. Plant Physiology. PMID 39365917 DOI: 10.1093/plphys/kiae531  0.608
2024 Salvadori G, Mennucci B. Analogies and Differences in the Photoactivation Mechanism of Bathy and Canonical Bacteriophytochromes Revealed by Multiscale Modeling. The Journal of Physical Chemistry Letters. 15: 8078-8084. PMID 39087732 DOI: 10.1021/acs.jpclett.4c01823  0.307
2024 Saraceno P, Sardar S, Caferri R, Camargo FVA, Dall'Osto L, D'Andrea C, Bassi R, Cupellini L, Cerullo G, Mennucci B. Probing the Effect of Mutations on Light Harvesting in CP29 by Transient Absorption and First-Principles Simulations. The Journal of Physical Chemistry Letters. 6398-6408. PMID 38861672 DOI: 10.1021/acs.jpclett.4c01040  0.657
2024 Betti E, Saraceno P, Cignoni E, Cupellini L, Mennucci B. Insights into Energy Transfer in Light-Harvesting Complex II Through Machine-Learning Assisted Simulations. The Journal of Physical Chemistry. B. 128: 5188-5200. PMID 38761151 DOI: 10.1021/acs.jpcb.4c01494  0.654
2024 Arcidiacono A, Cignoni E, Mazzeo P, Cupellini L, Mennucci B. Predicting Solvatochromism of Chromophores in Proteins through QM/MM and Machine Learning. The Journal of Physical Chemistry. A. 128: 3646-3658. PMID 38683801 DOI: 10.1021/acs.jpca.4c00249  0.646
2024 Sauer PV, Cupellini L, Sutter M, Bondanza M, Domínguez Martin MA, Kirst H, Bína D, Koh AF, Kotecha A, Greber BJ, Nogales E, Polívka T, Mennucci B, Kerfeld CA. Structural and quantum chemical basis for OCP-mediated quenching of phycobilisomes. Science Advances. 10: eadk7535. PMID 38578996 DOI: 10.1126/sciadv.adk7535  0.67
2024 Cignoni E, Suman D, Nigam J, Cupellini L, Mennucci B, Ceriotti M. Electronic Excited States from Physically Constrained Machine Learning. Acs Central Science. 10: 637-648. PMID 38559300 DOI: 10.1021/acscentsci.3c01480  0.653
2024 Bondanza M, Nottoli T, Nottoli M, Cupellini L, Lipparini F, Mennucci B. The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics. The Journal of Chemical Physics. 160. PMID 38557842 DOI: 10.1063/5.0198251  0.81
2024 Moscato D, Mandelli G, Bondanza M, Lipparini F, Conte R, Mennucci B, Ceotto M. Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine. Journal of the American Chemical Society. PMID 38470354 DOI: 10.1021/jacs.3c12700  0.745
2024 Accomasso D, Londi G, Cupellini L, Mennucci B. The nature of carotenoid S* state and its role in the nonphotochemical quenching of plants. Nature Communications. 15: 847. PMID 38286840 DOI: 10.1038/s41467-024-45090-9  0.648
2023 Pedraza-González L, Accomasso D, Cupellini L, Granucci G, Mennucci B. Ultrafast excited-state dynamics of Luteins in the major light-harvesting complex LHCII. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 38151602 DOI: 10.1007/s43630-023-00518-x  0.7
2023 Salvadori G, Mazzeo P, Accomasso D, Cupellini L, Mennucci B. Deciphering Photoreceptors Through Atomistic Modeling from Light Absorption to Conformational Response. Journal of Molecular Biology. 168358. PMID 37944793 DOI: 10.1016/j.jmb.2023.168358  0.663
2023 Arcidiacono A, Accomasso D, Cupellini L, Mennucci B. How orange carotenoid protein controls the excited state dynamics of canthaxanthin. Chemical Science. 14: 11158-11169. PMID 37860660 DOI: 10.1039/d3sc02662k  0.626
2023 Sláma V, Cupellini L, Mascoli V, Liguori N, Croce R, Mennucci B. Origin of Low-Lying Red States in the Lhca4 Light-Harvesting Complex of Photosystem I. The Journal of Physical Chemistry Letters. 14: 8345-8352. PMID 37702053 DOI: 10.1021/acs.jpclett.3c02091  0.813
2023 Hashem S, Alteri GB, Cupellini L, Mennucci B. Integrated Computational Study of the Light-Activated Structure of the AppA BLUF Domain and Its Spectral Signatures. The Journal of Physical Chemistry. A. 127: 5065-5074. PMID 37280191 DOI: 10.1021/acs.jpca.3c02385  0.663
2023 Pedraza-González L, Cignoni E, D'Ascenzi J, Cupellini L, Mennucci B. How the pH Controls Photoprotection in the Light-Harvesting Complex of Mosses. Journal of the American Chemical Society. PMID 36961522 DOI: 10.1021/jacs.3c00377  0.65
2023 Mazzeo P, Hashem S, Lipparini F, Cupellini L, Mennucci B. Fast Method for Excited-State Dynamics in Complex Systems and Its Application to the Photoactivation of a Blue Light Using Flavin Photoreceptor. The Journal of Physical Chemistry Letters. 1222-1229. PMID 36716231 DOI: 10.1021/acs.jpclett.2c03797  0.833
2023 Cignoni E, Cupellini L, Mennucci B. Machine Learning Exciton Hamiltonians in Light-Harvesting Complexes. Journal of Chemical Theory and Computation. PMID 36701385 DOI: 10.1021/acs.jctc.2c01044  0.65
2022 Salvadori G, Macaluso V, Pellicci G, Cupellini L, Granucci G, Mennucci B. Protein control of photochemistry and transient intermediates in phytochromes. Nature Communications. 13: 6838. PMID 36369284 DOI: 10.1038/s41467-022-34640-8  0.815
2022 Bondanza M, Demoulin B, Lipparini F, Barbatti M, Mennucci B. Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation. The Journal of Physical Chemistry. A. 126: 6780-6789. PMID 36107729 DOI: 10.1021/acs.jpca.2c04756  0.736
2022 Accomasso D, Arslancan S, Cupellini L, Granucci G, Mennucci B. Ultrafast Excited-State Dynamics of Carotenoids and the Role of the S State. The Journal of Physical Chemistry Letters. 6762-6769. PMID 35852936 DOI: 10.1021/acs.jpclett.2c01555  0.651
2022 Sláma V, Cupellini L, Mennucci B. Excitonic Nature of Carotenoid-Phthalocyanine Dyads and Its Role in Transient Absorption Spectra. Acs Physical Chemistry Au. 2: 206-215. PMID 35637783 DOI: 10.1021/acsphyschemau.1c00049  0.829
2022 Cignoni E, Cupellini L, Mennucci B. A fast method for electronic couplings in embedded multichromophoric systems. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 35552268 DOI: 10.1088/1361-648X/ac6f3c  0.683
2022 Cignoni E, Slama V, Cupellini L, Mennucci B. The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol. The Journal of Chemical Physics. 156: 120901. PMID 35364859 DOI: 10.1063/5.0086275  0.808
2022 Gopakumar G, Muchová E, Unger I, Malerz S, Trinter F, Öhrwall G, Lipparini F, Mennucci B, Céolin D, Caleman C, Wilkinson I, Winter B, Slavíček P, Hergenhahn U, Björneholm O. Probing aqueous ions with non-local Auger relaxation. Physical Chemistry Chemical Physics : Pccp. 24: 8661-8671. PMID 35356960 DOI: 10.1039/d2cp00227b  0.784
2022 Guarnetti Prandi I, Sláma V, Pecorilla C, Cupellini L, Mennucci B. Structure of the stress-related LHCSR1 complex determined by an integrated computational strategy. Communications Biology. 5: 145. PMID 35177775 DOI: 10.1038/s42003-022-03083-8  0.815
2021 Cignoni E, Lapillo M, Cupellini L, Acosta-Gutiérrez S, Gervasio FL, Mennucci B. A different perspective for nonphotochemical quenching in plant antenna complexes. Nature Communications. 12: 7152. PMID 34887401 DOI: 10.1038/s41467-021-27526-8  0.659
2021 Hashem S, Macaluso V, Nottoli M, Lipparini F, Cupellini L, Mennucci B. From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain. Chemical Science. 12: 13331-13342. PMID 34777752 DOI: 10.1039/d1sc03000k  0.794
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  0.808
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  0.804
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  0.312
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  0.815
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  0.811
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  0.642
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  0.648
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  0.816
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  0.666
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  0.658
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  0.823
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  0.707
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  0.827
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  0.813
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  0.814
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  0.712
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  0.789
2020 Domenichini E, Doria S, Di Donato M, Cupellini L, Biagiotti G, Iagatti A, Bussotti L, Mennucci B, Cicchi S, Foggi P. Steric hindrances and spectral distributions affecting energy transfer rate: A comparative study on specifically designed donor-acceptor pairs Dyes and Pigments. 174: 108010. DOI: 10.1016/J.Dyepig.2019.108010  0.69
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  0.809
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  0.816
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  0.827
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  0.341
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  0.417
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  0.82
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  0.314
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  0.702
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  0.773
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  0.33
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  0.653
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  0.768
2019 Guazzelli E, Martinelli E, Galli G, Cupellini L, Jurinovich S, Mennucci B. Single-chain self-folding in an amphiphilic copolymer: An integrated experimental and computational study Polymer. 161: 33-40. DOI: 10.1016/J.Polymer.2018.12.004  0.649
2019 Loco D, Protti S, Mennucci B, Mezzetti A. Critical assessment of solvent effects on absorption and fluorescence of 3HF in acetonitrile in the QM/PCM framework: A synergic computational and experimental study Journal of Molecular Structure. 1182: 283-291. DOI: 10.1016/J.Molstruc.2018.12.085  0.818
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  0.774
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  0.589
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  0.675
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  0.493
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  0.688
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  0.436
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  0.699
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  0.817
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  0.817
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  0.813
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  0.667
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  0.712
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  0.417
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  0.664
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  0.716
2018 Jang SJ, Mennucci B. Delocalized excitons in natural light-harvesting complexes Reviews of Modern Physics. 90. DOI: 10.1103/Revmodphys.90.035003  0.437
2018 Caprasecca S, Cupellini L, Jurinovich S, Loco D, Lipparini F, Mennucci B. A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2264-6  0.806
2018 Cupellini L, Corbella M, Mennucci B, Curutchet C. Electronic energy transfer in biomacromolecules Wires Computational Molecular Science. 9. DOI: 10.1002/Wcms.1392  0.629
2018 Stamm B, Lagardère L, Scalmani G, Gatto P, Cancès E, Piquemal J, Maday Y, Mennucci B, Lipparini F. How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model International Journal of Quantum Chemistry. 119: e25669. DOI: 10.1002/Qua.25669  0.77
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  0.826
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  0.695
2017 Jurinovich S, Cupellini L, Guido CA, Mennucci B. EXAT: EXcitonic analysis tool. Journal of Computational Chemistry. PMID 29151259 DOI: 10.1002/Jcc.25118  0.688
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  0.385
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  0.771
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  0.436
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  0.489
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  0.818
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  0.438
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  0.653
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  0.432
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  0.714
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  0.697
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  0.453
2017 Bettanin F, Jurinovich S, Caprasecca S, Mennucci B, Homem-de-Mello P. A quantum chemical investigation of the solvatochromism of a phthalocyanine within a lipid bilayer: Comparison between continuum and atomistic models Journal of Photochemistry and Photobiology a: Chemistry. 344: 42-48. DOI: 10.1016/J.Jphotochem.2017.04.033  0.81
2017 Biancardi A, Biver T, Mennucci B. Fluorescent dyes in the context of DNA-binding: The case of Thioflavin T International Journal of Quantum Chemistry. 117: e25349. DOI: 10.1002/Qua.25349  0.317
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  0.71
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  0.685
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  0.44
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  0.385
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  0.436
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  0.825
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  0.421
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  0.78
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  0.693
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  0.477
2016 Curutchet C, Mennucci B. Quantum Chemical Studies of Light Harvesting. Chemical Reviews. PMID 26958698 DOI: 10.1021/Acs.Chemrev.5B00700  0.399
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  0.501
2016 Russo R, Fihey A, Mennucci B, Jacquemin D. Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles The Journal of Physical Chemistry C. 120: 21827-21836. DOI: 10.1021/Acs.Jpcc.6B07776  0.344
2016 Iagatti A, Cupellini L, Biagiotti G, Caprasecca S, Fedeli S, Lapini A, Ussano E, Cicchi S, Foggi P, Marcaccio M, Mennucci B, Di Donato M. Efficient Photoinduced Charge Separation in a BODIPY–C60 Dyad The Journal of Physical Chemistry C. 120: 16526-16536. DOI: 10.1021/Acs.Jpcc.6B05738  0.662
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  0.384
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  0.807
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  0.439
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  0.465
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  0.448
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  0.44
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  0.482
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  0.813
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  0.38
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  0.471
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  0.439
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  0.453
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  0.668
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  0.799
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  0.376
2015 Mennucci B. Modeling absorption and fluorescence solvatochromism with QM/Classical approaches International Journal of Quantum Chemistry. DOI: 10.1002/Qua.24889  0.396
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  0.383
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  0.409
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  0.432
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  0.304
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  0.82
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  0.814
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  0.372
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  0.711
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  0.485
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  0.402
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  0.473
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  0.44
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  0.363
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  0.436
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  0.455
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  0.803
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  0.42
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  0.419
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  0.787
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  0.384
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  0.384
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  0.394
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  0.37
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  0.431
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  0.397
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  0.417
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  0.372
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  0.352
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  0.442
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  0.434
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  0.391
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  0.467
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  0.407
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  0.743
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  0.427
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  0.369
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  0.376
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  0.351
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  0.347
2012 Speelman AL, Muñoz-Losa A, Hinkle KL, VanBeek DB, Mennucci B, Krueger BP. Modeling Fluorescence Observables, Particularly for FRET Experiments, using Markov Chain Analysis of Molecular Dynamics and Quantum Mechanics Simulations Biophysical Journal. 102: 597a. DOI: 10.1016/J.Bpj.2011.11.3252  0.418
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  0.364
2012 Mennucci B. Polarizable continuum model Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 386-404. DOI: 10.1002/Wcms.1086  0.373
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  0.741
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  0.426
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  0.476
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  0.414
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  0.438
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  0.396
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  0.377
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  0.416
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  0.427
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  0.45
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  0.451
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  0.441
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  0.423
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  0.357
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  0.687
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  0.386
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  0.482
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  0.428
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  0.444
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  0.471
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  0.406
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  0.473
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  0.776
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  0.427
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  0.442
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  0.423
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  0.317
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  0.438
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  0.415
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  0.397
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  0.386
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  0.413
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  0.405
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  0.456
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  0.757
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  0.42
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  0.344
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  0.484
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  0.62
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  0.3
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  0.378
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  0.446
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  0.389
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  0.32
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  0.422
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  0.362
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  0.465
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  0.354
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  0.329
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  0.418
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  0.743
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  0.421
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  0.416
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  0.31
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  0.389
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  0.458
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  0.352
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  0.317
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  0.72
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  0.466
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  0.337
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  0.39
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  0.455
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  0.591
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  0.407
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  0.433
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  0.516
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  0.419
2006 Caricato M, Mennucci B, Tomasi J. Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30 Molecular Physics. 104: 875-887. DOI: 10.1080/00268970500417994  0.369
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  0.44
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  0.4
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  0.372
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  0.388
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  0.421
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  0.323
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  0.431
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  0.433
2005 Tomasi J, Mennucci B, Cammi R. Quantum mechanical continuum solvation models. Chemical Reviews. 105: 2999-3093. PMID 16092826 DOI: 10.1021/Cr9904009  0.393
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  0.402
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  0.439
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  0.374
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  0.72
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  0.374
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  0.373
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  0.356
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  0.45
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  0.408
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  0.382
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  0.435
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  0.368
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  0.359
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  0.353
2004 Mo SJ, Vreven T, Mennucci B, Morokuma K, Tomasi J. Theoretical study of the SN2 reaction of Cl−(H2O)+CH3Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM) Theoretical Chemistry Accounts. 111: 154-161. DOI: 10.1007/S00214-003-0519-2  0.309
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  0.363
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  0.424
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  0.375
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  0.369
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  0.447
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  0.33
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  0.391
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  0.374
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  0.408
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  0.391
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  0.444
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  0.419
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  0.329
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  0.393
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  0.391
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  0.428
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  0.437
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  0.312
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  0.356
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  0.368
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  0.364
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  0.428
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  0.315
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  0.361
1999 CANCÈS E, BRIS CL, MENNUCCI B, TOMASI J. INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE Mathematical Models and Methods in Applied Sciences. 9: 35-44. DOI: 10.1142/S021820259900004X  0.356
1999 Mennucci B, Toniolo A, Cappelli C. Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model The Journal of Chemical Physics. 111: 7197-7208. DOI: 10.1063/1.480048  0.4
1999 Cammi R, Mennucci B. Linear response theory for the polarizable continuum model The Journal of Chemical Physics. 110: 9877-9886. DOI: 10.1063/1.478861  0.381
1999 Cammi R, Mennucci B, Tomasi J. Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model The Journal of Chemical Physics. 110: 7627-7638. DOI: 10.1063/1.478674  0.371
1999 Mennucci B, Cammi R, Tomasi J. Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models The Journal of Chemical Physics. 110: 6858-6870. DOI: 10.1063/1.478591  0.427
1999 Cammi R, Mennucci B, Tomasi J. Second-Order Møller−Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density Approach The Journal of Physical Chemistry A. 103: 9100-9108. DOI: 10.1021/Jp991564W  0.39
1999 Tomasi J, Mennucci B, Cancès E. The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level Journal of Molecular Structure: Theochem. 464: 211-226. DOI: 10.1016/S0166-1280(98)00553-3  0.393
1999 Tomasi J, Cammi R, Mennucci B. Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM) International Journal of Quantum Chemistry. 75: 783-803. DOI: 10.1002/(Sici)1097-461X(1999)75:4/5<783::Aid-Qua44>3.0.Co;2-G  0.335
1999 Mennucci B, Cammi R, Tomasi J. Medium effects on the properties of chemical systems: Electric and magnetic response of donor-acceptor systems within the polarizable continuum model International Journal of Quantum Chemistry. 75: 767-781. DOI: 10.1002/(Sici)1097-461X(1999)75:4/5<767::Aid-Qua43>3.0.Co;2-L  0.397
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  0.394
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  0.368
1998 Cancès E, Mennucci B. Analytical derivatives for geometry optimization in solvation continuum models. I. Theory The Journal of Chemical Physics. 109: 249-259. DOI: 10.1063/1.476558  0.39
1998 Amovilli C, Mennucci B, Floris FM. MCSCF Study of the SN2 Menshutkin Reaction in Aqueous Solution within the Polarizable Continuum Model The Journal of Physical Chemistry B. 102: 3023-3028. DOI: 10.1021/Jp9803945  0.368
1998 Cammi R, Mennucci B, Tomasi J. On the Calculation of Local Field Factors for Microscopic Static Hyperpolarizabilities of Molecules in Solution with the Aid of Quantum-Mechanical Methods The Journal of Physical Chemistry A. 102: 870-875. DOI: 10.1021/Jp9726807  0.386
1998 Cammi R, Mennucci B, Tomasi J. Solvent Effects on Linear and Nonlinear Optical Properties of Donor−Acceptor Polyenes:  Investigation of Electronic and Vibrational Components in Terms of Structure and Charge Distribution Changes Journal of the American Chemical Society. 120: 8834-8847. DOI: 10.1021/Ja980823C  0.398
1998 Mennucci B, Cammi R, Cossi M, Tomasi J. Solvent and vibrational effects on molecular electric properties. Static and dynamic polarizability and hyperpolarizabilities of urea in water Journal of Molecular Structure: Theochem. 426: 191-198. DOI: 10.1016/S0166-1280(97)00320-5  0.405
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  0.528
1998 Cossi M, Barone V, Mennucci B, Tomasi J. Ab initio study of ionic solutions by a polarizable continuum dielectric model Chemical Physics Letters. 286: 253-260. DOI: 10.1016/S0009-2614(98)00106-7  0.496
1998 Mennucci B, Amovilli C, Tomasi J. On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution Chemical Physics Letters. 286: 221-225. DOI: 10.1016/S0009-2614(98)00105-5  0.349
1997 Cancès E, Mennucci B, Tomasi J. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics The Journal of Chemical Physics. 107: 3032-3041. DOI: 10.1063/1.474659  0.336
1997 Mennucci B, Tomasi J. Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries The Journal of Chemical Physics. 106: 5151-5158. DOI: 10.1063/1.473558  0.348
1997 Mennucci B, Cancès E, Tomasi J. Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method:  Theoretical Bases, Computational Implementation, and Numerical Applications The Journal of Physical Chemistry B. 101: 10506-10517. DOI: 10.1021/Jp971959K  0.367
1997 Amovilli C, Mennucci B. Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model The Journal of Physical Chemistry B. 101: 1051-1057. DOI: 10.1021/Jp9621991  0.387
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  0.391
1996 Cammi R, Cossi M, Mennucci B, Tomasi J. Analytical Hartree–Fock calculation of the dynamical polarizabilities α, β, and γ of molecules in solution The Journal of Chemical Physics. 105: 10556-10564. DOI: 10.1063/1.472771  0.356
1996 Mennucci B, Cossi M, Tomasi J. Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals The Journal of Physical Chemistry. 100: 1807-1813. DOI: 10.1021/Jp952095A  0.307
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  0.42
1996 Cammi R, Cossi M, Mennucci B, Pomelli CS, Tomasi J. Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods International Journal of Quantum Chemistry. 60: 1165-1178. DOI: 10.1002/(Sici)1097-461X(1996)60:6<1165::Aid-Qua5>3.0.Co;2-Y  0.376
1995 Mennucci B, Cossi M, Tomasi J. A theoretical model of solvation in continuum anisotropic dielectrics The Journal of Chemical Physics. 102: 6837-6845. DOI: 10.1063/1.469120  0.359
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  0.324
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