2016


R. Guareschi, O. Valsson, C. Curutchet, B. Mennucci, C. Filippi Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin. J. Phys. Chem. Lett., 2016, 7, 4547–4553

T. Suhina, S. Amirjalayer, B. Mennucci, S. Woutersen, M. Hilbers, D. Bonn, A. Brouwer A. M.Excited-State Decay Pathways of Molecular Rotors: Twisted Intermediate or Conical Intersection? J. Phys. Chem. Lett., 2016, 7, 4285–4290

R. Russo, A. Fihey, B. Mennucci, D. Jacquemin, Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles J. Phys. Chem. C, 2016, 120, 21827–21836

L. Cupellini, S. Jurinovich, M. Campetella, S. Caprasecca, C. A. Guido, S. M. Kelly, A. Gardiner, R. Cogdell, B. Mennucci An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence J. Phys. Chem. B, 2016, 120, 11348–11359

D. Padula, S. Jurinovich, L. Di Bari, B. Mennucci Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum Chemistry: a European Journal, 2016, 22, 17011–17019

D. Loco, É Polack, S. Caprasecca, L Lagardère, F. Lipparini, J. P. Piquemal, B. Mennucci A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations J. Chem. Theory Comput., 2016, 12, 3654–3661

S. Caprasecca, C. A. Guido, B. Mennucci The Control of Coherences and Optical Responses of Pigment-Protein Complexes by Plasmonic Nanoantennae J. Phys. Chem. Lett., 2016, 7, 2189-2196

F. Lipparini, B. Mennucci Perspective: Polarizable continuum models for quantum-mechanical descriptions J. Chem. Phys., 2016, 144, 160901–9

B. Mennucci, S. Caprasecca, C. A. Guido Computational Studies Of Environmental Effects and Their Interplay With Experiments in Advances in Physical Organic Chemistry, Vol. 50, 2016. DOI: 10.1016/bs.apoc.2016.04.001

L. Cupellini, S. Jurinovich, I. Guarnetti Prandi, S. Caprasecca, B. Mennucci Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations Phys. Chem. Chem. Phys., 2016, 18, 11288-11296

I. Guarnetti Prandi, L. Viani, O. Andreussi, B. Mennucci Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids J. Comput. Chem., 2016, 11, 981–991

R. Guareschi, H. Zulfikri, C. Daday, F. M. Floris, C. Amovilli, B. Mennucci, C. Filippi Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States J. Chem. Theory Comput., 2016, 12, 1674–1683

D. Loco, S. Jurinovich, L. Di Bari, B. Mennucci A fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved? Phys. Chem. Chem. Phys., 2016, 18, 866–877.

A. Iagatti, L. Cupellini, G. Biagiotti, S. Caprasecca, S. Fedeli, A. Lapini, E. Ussano, S. Cicchi, P. Foggi, M. Marcaccio, B. Mennucci, M. Di Donato Efficient Photoinduced Charge Separation in a BODIPY–C 60 Dyad J. Phys. Chem. C, 2016, 120, 16526–16536.

 

2015


S. Meng, S. Caprasecca, C. A. Guido, S. Jurinovich, B. Mennucci Negative solvatochromism of push–pull biphenyl compounds: a theoretical study Theor. Chem. Acc. 2015, 134, 1-9

C. A. Guido, D. Jacquemin, C. Adamo, B. Mennucci Electronic Excitations in Solution: The Interplay between State Specific Approaches and a TD-DFT Description J. Chem. Theory Comput. 2015, 11, 5782-5790.

M. Caricato, C. Curutchet, B. Mennucci, G. Scalmani Electronic Couplings for Resonance Energy Transfer from CCSD Calculations: from Isolated to Solvated Systems J. Chem. Theory Comput., 2015, 11, 5219–5228

S. Jurinovich, L. Viani, C. Curutchet, B. Mennucci Limits and potentials of quantum chemical methods in modelling photosynthetic antennae Phys. Chem. Chem. Phys., 2015, 17, 30783–30792

C. Daday, C. Curutchet, A. Sinicropi, B. Mennucci, C. Filippi Chromophore-Protein Coupling beyond Nonpolarizable Models: Understanding Absorption in Green Fluorescent Protein J. Chem. Theory Comput., 2015, 11, 4825–4839

B. Mennucci Modeling Absorption and Fluorescence Solvatochromism with QM/Classical Approaches Int. J. Quantum Chem., 2015, 115, 1202-1208

S. Jurinovich, L. Viani, I. Guarnetti Prandi, T. Renger, B. Mennucci Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II Phys. Chem. Chem. Phys., 2015, 17, 14405-14416

S. Jurinovich, C. A. Guido, T. Bruhn, G. Pescitelli, B. Mennucci The role of magnetic-electric coupling in exciton-coupled ECD spectra. The case of bis-phenanthrenes Chem. Commun., 2015, 51, 10498-10501.

O. Andreussi, S. Caprasecca, L. Cupellini, I. Guarnetti-Prandi, C. A. Guido, S. Jurinovich, L. Viani, B. Mennucci Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles J. Phys. Chem. A, 2015, 119, 5197–5206

L. Cupellini, C. Amovilli, B. Mennucci Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects? J. Phys. Chem. B, 2015, 119, 8984–8991

F. Lipparini, L. Lagardère, C. Raynaud, B. Stamm, E. Cances, B. Mennucci, M. Schnieders, P. Ren, Y. Maday, J. P. Piquemal Polarizable Molecular Dynamics in a Polarizable Continuum Solvent J Chem Theory Comput 2015, 11, 623–634.

Q. Li, B. Mennucci, M. A. Robb, L. Blancafort, C. Curutchet, Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum J Chem Theory Comput. 2015, 11, 1674–1682.

F. Ding, D. B. Lingerfelt, B. Mennucci, X. Li Time-Dependent Non-Equilibrium Dielectric Response in QM/Continuum Approaches J. Chem. Phys. 2015, 142, 034120.

O. Andreussi, S. Knecht, C. M. Marian, J. Kongsted, B. Mennucci Carotenoids and Light-Harvesting: From DFT/MRCI to the Tamm–Dancoff Approximation J Chem Theory Comput 2015, 11, 655–666

B. Mennucci, G. Scalmani, D. Jacquemin Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model J Chem Theory Comput 2015, 11, 847–85

Molecolab
Dipartimento di Chimica e Chimica Industriale
Via Giuseppe Moruzzi, 13
56124 - Pisa, Italy

● ● ●
molecolab.dcci.unipi.it
Powered by Dcci-Unipi
Privacy Policy