2014


F. Lipparini, G. Scalmani, L. Lagardère, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M. J. Frisch, B. Mennucci, Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy J. Chem. Phys. (2014) 141 , 184108

S. Jurinovich, C. Curutchet, B. Mennucci, The Fenna-Matthews-Olson protein revisited: a fully polarizable (TD)DFT/MM description, Chem. Phys. Chem. (2014), 15, 3194

M. Di Donato, A. Iagatti, A. Lapini, P. Foggi, S. Cicchi, L. Lascialfari, S. Fedeli, S. Caprasecca, B. Mennucci, Combined Experimental and Theoretical Study of Efficient and Ultrafast Energy Transfer in a Molecular Dyad, J. Phys. Chem. C (2014) 118, 23476

S. Budzák, M. Medved, B. Mennucci, D. Jacquemin, Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model, J. Phys. Chem. A (2014) 118, 5652

S. Caprasecca, B. Mennucci, Excitation Energy Transfer in Donor-Bridge-Acceptor Systems: A Combined Quantum-Mechanical/Classical Analysis of the Role of the Bridge and the Solvent, J. Phys. Chem. A (2014) 118, 6484

A. Biancardi, A. Burgalassi, A. Terenzi, A. Spinello, G. Barone, T. Biver, B. Mennucci, A Theoretical and Experimental Investigation of the Spectroscopic Properties of a DNA-Intercalator Salphen-Type Zn(II) Complex, Chem. Eur. J. (2014) 20, 7439

D. Jacquemin, S. Chibani, B. Le Guennic, B. Mennucci, Solvent Effects on Cyanine Derivatives: A PCM Investigation, J. Phys. Chem. A (2014) 118, 5343

S. Chibani, A. D. Laurent, A. Blondel, B. Le Guennic, B. Mennucci, D. Jacquemin, Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model, J. Chem. Theory Comput. (2014) 10, 1848

L. Viani, M. Corbella, C. Curutchet, E. J. O'Reilly, A. Olaya-Castro, B. Mennucci, Molecular basis of the exciton–phonon interactions in the PE545 light-harvesting complex, Phys. Chem. Chem. Phys. (2014) 16, 16302

S. Caprasecca, S. Jurinovich, L. Viani, C. Curutchet, B. Mennucci, Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation, J. Chem. Theory Comput. (2014) 10, 1588

S. Jurinovich, G. Pescitelli, L. Di Bari, B. Mennucci, A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra, Phys. Chem. Chem. Phys. (2014) 16, 16407

F. Lipparini, L. Lagardere,G. Scalmani, B. Stamm, E. Cances, Y. Maday, J.-P. Piquemal, M. J. Frisch, B. Mennucci, Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach, J. Phys. Chem. Lett. (2014) 5, 953

K. Mozgawa, B. Mennucci, L. Frediani, Solvation at Surfaces and Interfaces: A Quantum-Mechanical Continuum Approach Including Nonelectrostatic Contributions, J. Phys. Chem. C (2014) 118, 4715

L. Calucci, E. Carignani, M. Geppi, S. Macchi, B. Mennucci, S. Urban, Orientational Order of Two Fluoro- and Isothiocyanate-Substituted Nematogens by Combination of 13C NMR Spectroscopy and DFT Calculations, J. Phys. Chem. B (2014) 118, 3469

M. Concistrè, E. Carignani, S. Borsacchi, O.G. Johannessen, B. Mennucci, Y. Yang, M. Geppi, M.H. Levitt, Freezing of Molecular Motions Probed by Cryogenic Magic Angle Spinning NMR, J. Phys. Chem. Lett. (2014) 5, 512

S. Chibani, A. Charaf-Eddin, B. Mennucci, B. Le Guennic, D. Jacquemin, Optical Signatures of OBO Fluorophores: A Theoretical Analysis, J. Chem. Theory Comput. (2014) 10, 805

 

2013


M. Candelaresi, E. Ragnoni, C. Cappelli, A. Corozzi, M. Lima, S. Monti, B. Mennucci, F. Nuti, A. M. Papini, P. Foggi, Conformational Analysis of Gly–Ala–NHMe in D2O and DMSO Solutions: A Two-Dimensional Infrared Spectroscopy Study, J. Phys. Chem. B (2013) 117, 14226

M. Cavazza, M. Cifelli, V. Domenici, T. Funaioli, B. Mennucci, C.A. Veracini, M. Zandomeneghi, Synthesis, Chiroptical Properties and Density Functional Theory Calculations of 3,3’-Biphenyl-2,2’-BiTropone, Chirality (2013) 25, 648

S. Knecht, C. M. Marian, J. Kongsted, B. Mennucci, On the Photophysics of Carotenoids: A Multireference DFT Study of Peridinin, J. Phys. Chem. B (2013) 117, 13808

N. Holmgaard List, C. Curutchet, S. Knecht, B. Mennucci, J. Kongsted, Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex, J. Chem. Theory Comput., (2013) 9, 4928

O. Andreussi, A. Biancardi, S.Corni, B. Mennucci, Plasmon-Controlled Light-Harvesting: Design Rules for Biohybrid Devices via Multiscale Modeling, Nano Lett. (2013) 13, 4475

F. Lipparini, B. Stamm, E. Cances, Y. Maday, B. Mennucci, A Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives, J. Chem. Theory Comput. (2013) 9, 3637

C. A. Guido, P. Cortona, B. Mennucci, C. Adamo, On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor, J. Chem. Theory Comput. (2013) 9, 3118

S. Caprasecca, C. Curutchet, B. Mennucci, Dissecting the Nature of Exciton Interactions in Ethyne-Linked Tetraarylporphyrin Arrays, J. Phys. Chem. C, (2013) 117, 12423

A. Charaf-Eddin, A. Planchat, B. Mennucci, C. Adamo, D. Jacquemin, Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT, J. Chem. Theory Comput., (2013) 9, 2749

B. Mennucci, Modeling environment effects on spectroscopies through QM/classical models, Phys. Chem. Chem. Phys. (2013) 15, 6583 (Perspective article)

C. A. Guido, S. Knecht, J. Kongsted, B. Mennucci, Benchmarking TD-DFT for excited state geometries of organic molecules in gas-phase and in solution, J. Chem. Theory Comput. (2013) 9, 2209

C. Curutchet; V. Novoderezhkin, J. Kongsted, A. Munoz-Losa, R. van Grondelle, G.D. Scholes, B. Mennucci, Energy Flow in the Cryptophyte PE545 Antenna is Directed by Bilin Pigment Conformation, J. Phys. Chem. B (2013) 117, 4263

L. Viani, C. Curutchet, B. Mennucci, Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex, J. Phys. Chem. Lett. (2013) 4, 372

A. Angioni, S. Corni, B. Mennucci, Can we control the electronic energy transfer in molecular dyads through metal nanoparticles? A QM/Continuum investigation, Phys. Chem. Chem. Phys. (2013) 15, 3294

A. Biancardi, T. Biver, F. Secco, B. Mennucci, An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools, Phys. Chem. Chem. Phys. (2013) 15, 4596

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