Year |
Citation |
Score |
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 |
0.813 |
|
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 |
0.653 |
|
2023 |
Lambros E, Link B, Chow M, Lipparini F, Hammes-Schiffer S, Li X. Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics. The Journal of Physical Chemistry. A. 127: 9322-9333. PMID 37889479 DOI: 10.1021/acs.jpca.3c03153 |
0.347 |
|
2023 |
Pes F, Polack É, Mazzeo P, Dusson G, Stamm B, Lipparini F. A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics. The Journal of Physical Chemistry Letters. 14: 9720-9726. PMID 37879072 DOI: 10.1021/acs.jpclett.3c02098 |
0.812 |
|
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 |
0.788 |
|
2022 |
Nottoli M, Mikhalev A, Stamm B, Lipparini F. Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library. The Journal of Physical Chemistry. B. PMID 36265187 DOI: 10.1021/acs.jpcb.2c04579 |
0.808 |
|
2022 |
Pollastrini M, Pasquinelli L, Górecki M, Balzano F, Cupellini L, Lipparini F, Uccello Barretta G, Marchetti F, Pescitelli G, Angelici G. A Unique and Stable Polyproline I Helix Sorted out from Conformational Equilibrium by Solvent Polarity. The Journal of Organic Chemistry. PMID 36242553 DOI: 10.1021/acs.joc.2c01377 |
0.608 |
|
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 |
0.656 |
|
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 |
0.778 |
|
2022 |
Mancini G, Fusè M, Lipparini F, Nottoli M, Scalmani G, Barone V. Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters. Journal of Chemical Theory and Computation. 18: 2479-2493. PMID 35257572 DOI: 10.1021/acs.jctc.2c00046 |
0.823 |
|
2022 |
Reinholdt P, Kongsted J, Lipparini F. Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding. Journal of Chemical Theory and Computation. 18: 344-356. PMID 34951300 DOI: 10.1021/acs.jctc.1c01037 |
0.31 |
|
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 |
0.764 |
|
2021 |
Polack É, Dusson G, Stamm B, Lipparini F. Grassmann Extrapolation of Density Matrices for Born-Oppenheimer Molecular Dynamics. Journal of Chemical Theory and Computation. 17: 6965-6973. PMID 34623810 DOI: 10.1021/acs.jctc.1c00751 |
0.797 |
|
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 |
0.811 |
|
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 |
0.783 |
|
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 |
0.803 |
|
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 |
0.804 |
|
2020 |
Nottoli M, Lipparini F. General formulation of polarizable embedding models and of their coupling. The Journal of Chemical Physics. 153: 224108. PMID 33317291 DOI: 10.1063/5.0035165 |
0.802 |
|
2020 |
Cupellini L, Lipparini F, Cao J. Absorption and Circular Dichroism Spectra of Molecular Aggregates with the Full Cumulant Expansion. The Journal of Physical Chemistry. B. PMID 32901476 DOI: 10.1021/Acs.Jpcb.0C05180 |
0.695 |
|
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 |
0.83 |
|
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 |
0.815 |
|
2020 |
Matthews DA, Cheng L, Harding ME, Lipparini F, Stopkowicz S, Jagau TC, Szalay PG, Gauss J, Stanton JF. Coupled-cluster techniques for computational chemistry: The CFOUR program package. The Journal of Chemical Physics. 152: 214108. PMID 32505146 DOI: 10.1063/5.0004837 |
0.307 |
|
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 |
0.803 |
|
2020 |
Loos PF, Lipparini F, Boggio-Pasqua M, Scemama A, Jacquemin D. A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules. Journal of Chemical Theory and Computation. PMID 31986042 DOI: 10.1021/Acs.Jctc.9B01216 |
0.399 |
|
2020 |
Polack E, Mikhalev A, Dusson G, Stamm B, Lipparini F. An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries Molecular Physics. DOI: 10.1080/00268976.2020.1779834 |
0.46 |
|
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 |
0.734 |
|
2020 |
Casotti G, Ciancaleoni G, Lipparini F, Nieri C, Iuliano A. Uncatalyzed conjugate addition of organozinc halides to enones in DME: a combined experimental/computational study on the role of the solvent and the reaction mechanism Chemical Science. 11: 257-263. DOI: 10.1039/C9Sc04820K |
0.323 |
|
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 |
0.767 |
|
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 |
0.83 |
|
2019 |
Nottoli M, Stamm B, Scalmani G, Lipparini F. Quantum calculations in solution of energies, structures and properties with a domain decomposition polarizable continuum model. Journal of Chemical Theory and Computation. PMID 31509412 DOI: 10.1021/Acs.Jctc.9B00640 |
0.811 |
|
2019 |
Lipparini F. General Linear Scaling Implementation of Polarizable Embedding Schemes. Journal of Chemical Theory and Computation. PMID 31348655 DOI: 10.1021/Acs.Jctc.9B00585 |
0.371 |
|
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 |
0.707 |
|
2019 |
Cacelli I, Lipparini F, Greff da Silveira L, Jacobs M, Livotto PR, Prampolini G. Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2): Development and application to aromatic heterocycles. The Journal of Chemical Physics. 150: 234113. PMID 31228912 DOI: 10.1063/1.5094288 |
0.362 |
|
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 |
0.69 |
|
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 |
0.7 |
|
2018 |
Lagardère L, Jolly LH, Lipparini F, Aviat F, Stamm B, Jing ZF, Harger M, Torabifard H, Cisneros GA, Schnieders MJ, Gresh N, Maday Y, Ren PY, Ponder JW, Piquemal JP. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields. Chemical Science. 9: 956-972. PMID 29732110 DOI: 10.1039/C7Sc04531J |
0.818 |
|
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 |
0.804 |
|
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 |
0.768 |
|
2017 |
Gatto P, Lipparini F, Stamm B. Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm. The Journal of Chemical Physics. 147: 224108. PMID 29246039 DOI: 10.1063/1.5008329 |
0.396 |
|
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 |
0.707 |
|
2017 |
Eriksen JJ, Lipparini F, Gauss J. Virtual Orbital Many-Body Expansions: A Possible Route Towards the Full Configuration Interaction Limit. The Journal of Physical Chemistry Letters. PMID 28892390 DOI: 10.1021/Acs.Jpclett.7B02075 |
0.363 |
|
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 |
0.825 |
|
2017 |
Lipparini F, Kirsch T, Köhn A, Gauss J. Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium. Journal of Chemical Theory and Computation. PMID 28609618 DOI: 10.1021/Acs.Jctc.7B00110 |
0.353 |
|
2016 |
Lipparini F, Gauss J. Cost-effective treatment of scalar relativistic effects for multireference systems: a CASSCF implementation based on the spin-free Dirac-Coulomb Hamiltonian. Journal of Chemical Theory and Computation. PMID 27464026 DOI: 10.1021/Acs.Jctc.6B00609 |
0.331 |
|
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 |
0.813 |
|
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 |
0.71 |
|
2016 |
Stamm B, Cancès E, Lipparini F, Maday Y. A new discretization for the polarizable continuum model within the domain decomposition paradigm. The Journal of Chemical Physics. 144: 054101. PMID 26851902 DOI: 10.1063/1.4940136 |
0.557 |
|
2016 |
Kratz EG, Walker AR, Lagardère L, Lipparini F, Piquemal JP, Andrés Cisneros G. LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. Journal of Computational Chemistry. 37: 1019-29. PMID 26781073 DOI: 10.1002/Jcc.24295 |
0.765 |
|
2015 |
Caprasecca S, Jurinovich S, Lagardère L, Stamm B, Lipparini F. Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding. Journal of Chemical Theory and Computation. 11: 694-704. PMID 26579603 DOI: 10.1021/Ct501087M |
0.729 |
|
2015 |
Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald. Journal of Chemical Theory and Computation. 11: 2589-99. PMID 26575557 DOI: 10.1021/Acs.Jctc.5B00171 |
0.822 |
|
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 |
0.825 |
|
2015 |
Caprasecca S, Jurinovich S, Lagardère L, Stamm B, Lipparini F. Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding Journal of Chemical Theory and Computation. 11: 694-704. DOI: 10.1021/ct501087m |
0.64 |
|
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 |
0.802 |
|
2015 |
Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald Journal of Chemical Theory and Computation. 11: 2589-2599. DOI: 10.1021/acs.jctc.5b00171 |
0.779 |
|
2015 |
Gresh N, Chaudret R, David P, Hage KE, Narth C, Goldwaser E, Lagardère L, De Courcy B, Lipparini F, Piquemal JP. Addressing the issues of non-isotropy and non-additivity in the development of quantum chemistry-grounded polarizable molecular mechanics Quantum Modeling of Complex Molecular Systems. 1-49. DOI: 10.1007/978-3-319-21626-3_1 |
0.761 |
|
2014 |
Lagardère L, Lipparini F, Polack É, Stamm B, Cancès É, Schnieders M, Ren P, Maday Y, Piquemal JP. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald. Journal of Chemical Theory and Computation. 10: 1638-1651. PMID 26512230 DOI: 10.1021/Ct401096T |
0.822 |
|
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 |
0.824 |
|
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 |
0.822 |
|
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 |
0.804 |
|
2014 |
Lipparini F, Lagardère L, Stamm B, Cancès E, Schnieders M, Ren P, Maday Y, Piquemal JP. Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. Toward massively parallel direct space computations Journal of Chemical Theory and Computation. 10: 1638-1651. DOI: 10.1021/ct401096t |
0.788 |
|
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 |
0.755 |
|
2013 |
Lipparini F, Egidi F, Cappelli C, Barone V. The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? Journal of Chemical Theory and Computation. 9: 1880-4. PMID 26583540 DOI: 10.1021/Ct400061Z |
0.461 |
|
2013 |
Caricato M, Lipparini F, Scalmani G, Cappelli C, Barone V. Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model. Journal of Chemical Theory and Computation. 9: 3035-3042. PMID 26504458 DOI: 10.1021/Ct4003288 |
0.558 |
|
2013 |
Lipparini F, Cappelli C, Barone V. A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications. The Journal of Chemical Physics. 138: 234108. PMID 23802952 DOI: 10.1063/1.4811113 |
0.532 |
|
2013 |
Caricato M, Lipparini F, Scalmani G, Cappelli C, Barone V. Vertical electronic excitations in solution with the EOM-CCSD method combined with a polarizable explicit/implicit solvent model Journal of Chemical Theory and Computation. 9: 3035-3042. DOI: 10.1021/ct4003288 |
0.399 |
|
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 |
0.674 |
|
2012 |
Lipparini F, Cappelli C, Scalmani G, De Mitri N, Barone V. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian. Journal of Chemical Theory and Computation. 8: 4270-4278. PMID 26605590 DOI: 10.1021/Ct300635C |
0.469 |
|
2012 |
Lipparini F, Cappelli C, Barone V. Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian. Journal of Chemical Theory and Computation. 8: 4153-4165. PMID 26605581 DOI: 10.1021/Ct3005062 |
0.569 |
|
2012 |
Cappelli C, Bloino J, Lipparini F, Barone V. Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase. The Journal of Physical Chemistry Letters. 3: 1766-73. PMID 26291857 DOI: 10.1021/Jz3006139 |
0.501 |
|
2012 |
Barone V, Baiardi A, Biczysko M, Bloino J, Cappelli C, Lipparini F. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments. Physical Chemistry Chemical Physics : Pccp. 14: 12404-22. PMID 22772710 DOI: 10.1039/C2Cp41006K |
0.717 |
|
2012 |
Cappelli C, Bloino J, Lipparini F, Barone V. Toward Ab initio anharmonic vibrational circular dichroism spectra in the condensed phase Journal of Physical Chemistry Letters. 3: 1766-1773. DOI: 10.1021/jz3006139 |
0.329 |
|
2012 |
Lipparini F, Cappelli C, Scalmani G, De Mitri N, Barone V. Analytical first and second derivatives for a fully polarizable QM/classical hamiltonian Journal of Chemical Theory and Computation. 8: 4270-4278. DOI: 10.1021/ct300635c |
0.379 |
|
2012 |
Lipparini F, Cappelli C, Barone V. Linear response theory and electronic transition energies for a fully polarizable QM/classical hamiltonian Journal of Chemical Theory and Computation. 8: 4153-4165. DOI: 10.1021/ct3005062 |
0.378 |
|
2011 |
Lipparini F, Barone V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. Journal of Chemical Theory and Computation. 7: 3711-24. PMID 26598266 DOI: 10.1021/Ct200376Z |
0.563 |
|
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 |
0.661 |
|
2011 |
Cappelli C, Lipparini F, Bloino J, Barone V. Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: reaction field, cavity field and nonequilibrium effects. The Journal of Chemical Physics. 135: 104505. PMID 21932908 DOI: 10.1063/1.3630920 |
0.522 |
|
2011 |
Cappelli C, Lipparini F, Bloino J, Barone V. Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)] The Journal of Chemical Physics. 135: 149901. DOI: 10.1063/1.3653267 |
0.459 |
|
2011 |
Lipparini F, Barone V. Polarizable force fields and polarizable continuum model: A fluctuating charges/PCM approach. 1. Theory and implementation Journal of Chemical Theory and Computation. 7: 3711-3724. DOI: 10.1021/ct200376z |
0.421 |
|
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 |
0.58 |
|
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 |
0.706 |
|
2010 |
Barone V, Bloino J, Guido CA, Lipparini F. A fully automated implementation of VPT2 Infrared intensities Chemical Physics Letters. 496: 157-161. DOI: 10.1016/J.Cplett.2010.07.012 |
0.436 |
|
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 |
0.663 |
|
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 |
0.641 |
|
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