| Nome |
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On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study, file e3aacdfe-3956-4c98-e053-3705fe0acb7e
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129
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A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches, file e3aacdfe-48b1-4c98-e053-3705fe0acb7e
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98
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Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects, file e3aacdfd-f8c3-4c98-e053-3705fe0acb7e
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81
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Strain-Induced Plasmon Confinement in Polycrystalline Graphene, file f7a42244-2975-4af1-ac5e-98ce16967f68
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65
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Mixed quantum/classical approach to surface-enhanced spectroscopies, file 5e91a655-76c1-4e31-9e32-9dfc27b1c8da
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62
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Origin invariance in vibrational resonance Raman optical activity, file e3aacdfe-364e-4c98-e053-3705fe0acb7e
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45
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Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study, file e3aacdfe-48af-4c98-e053-3705fe0acb7e
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45
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Amide Spectral Fingerprints are Hydrogen Bonding-Mediated, file e3aacdfe-a130-4c98-e053-3705fe0acb7e
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43
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Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges, file e3aacdfe-2143-4c98-e053-3705fe0acb7e
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41
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An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions, file e3aacdfe-4157-4c98-e053-3705fe0acb7e
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36
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Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman, file e3aacdfe-7b63-4c98-e053-3705fe0acb7e
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35
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Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model, file 4cc35af5-a15b-48e1-877b-2eb61c1f8184
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34
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Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ed-4c98-e053-3705fe0acb7e
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32
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Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects, file e3aacdfd-f5ee-4c98-e053-3705fe0acb7e
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30
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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc7-4c98-e053-3705fe0acb7e
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30
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Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?, file 1f9cbd2c-d3fa-4b52-a523-acc89cdb25af
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29
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Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects, file e3aacdfd-f8c4-4c98-e053-3705fe0acb7e
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29
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Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach, file e3aacdfe-3957-4c98-e053-3705fe0acb7e
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29
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Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364c-4c98-e053-3705fe0acb7e
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25
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A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution, file e3aacdfe-3650-4c98-e053-3705fe0acb7e
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24
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A polarizable three-layer frozen density embedding/molecular mechanics approach, file e3aacdfe-5a34-4c98-e053-3705fe0acb7e
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24
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Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution, file e3aacdfe-400c-4c98-e053-3705fe0acb7e
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23
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Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case, file e3aacdfe-83e5-4c98-e053-3705fe0acb7e
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23
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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc8-4c98-e053-3705fe0acb7e
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20
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A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications, file e3aacdfe-8698-4c98-e053-3705fe0acb7e
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20
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A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics, file e3aacdfe-3958-4c98-e053-3705fe0acb7e
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19
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Multilevel Density Functional Theory, file e3aacdfe-2145-4c98-e053-3705fe0acb7e
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18
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Origin invariance in vibrational resonance Raman optical activity, file e3aacdfe-364f-4c98-e053-3705fe0acb7e
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18
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A molecular twist on hydrophobicity, file e3aacdfe-6dbe-4c98-e053-3705fe0acb7e
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18
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Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach, file e3aacdfe-874c-4c98-e053-3705fe0acb7e
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18
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Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures, file e3aacdfe-6acc-4c98-e053-3705fe0acb7e
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17
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Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems, file 1b09fe93-9354-487d-8766-e74878ad8aa3
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16
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Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts, file db614afd-ce92-4c27-aeee-54b13a8ba627
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16
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Binding of SARS-CoV-2 to cell receptors: a tale of molecular evolution, file e3aacdfd-f461-4c98-e053-3705fe0acb7e
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16
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Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts, file e3aacdfe-7483-4c98-e053-3705fe0acb7e
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16
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Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions, file e3aacdfe-9585-4c98-e053-3705fe0acb7e
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16
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Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?, file 740e2a17-1a84-458e-a159-01b9505bf65b
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15
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Continuum vs. atomistic approaches to computational spectroscopy of solvated systems, file d56ff15f-2c33-41d2-9307-17b2d2eae5e0
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15
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Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364d-4c98-e053-3705fe0acb7e
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15
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Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles, file e3aacdfe-b964-4c98-e053-3705fe0acb7e
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15
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Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study, file e3aacdfe-c0b5-4c98-e053-3705fe0acb7e
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14
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In silico design of graphene plasmonic hot-spots, file e3aacdfe-b887-4c98-e053-3705fe0acb7e
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13
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Formation and evolution of C-C, C-O, C[double bond, length as m-dash]O and C-N bonds in chemical reactions of prebiotic interest, file 64c3af4b-8325-462a-8145-085fec672797
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12
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Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution, file 744a418e-b4a2-4fbc-8eb9-2ab11fbf19fa
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12
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Fully Atomistic Modeling of Plasmonic Bimetallic Nanoparticles: Nanoalloys and Core-Shell Systems, file 8db14654-c71b-49e1-a64a-0b79ac98a58a
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12
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Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems, file e3aacdfd-f3c1-4c98-e053-3705fe0acb7e
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12
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On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor, file e3aacdfe-58ee-4c98-e053-3705fe0acb7e
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11
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Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case, file e3aacdfe-83e6-4c98-e053-3705fe0acb7e
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11
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A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications, file e3aacdfe-8699-4c98-e053-3705fe0acb7e
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11
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Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ee-4c98-e053-3705fe0acb7e
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11
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Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes, file e3aacdfe-8f96-4c98-e053-3705fe0acb7e
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11
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Two-dimensional infrared spectroscopy of Glycine-L-Alanine-Methylamide, file dca54e8c-0cb8-409f-99b3-b0683a09126c
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10
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Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution, file fd7e300b-f8f5-40f3-a78d-5b5f6ed3ad32
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10
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Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems, file 39087be5-7afd-423a-89ee-e3a36c775608
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9
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Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ef-4c98-e053-3705fe0acb7e
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9
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Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution, file 024a791d-a979-41b0-bfed-8fc268ca407b
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8
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UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA, file 202482c8-5891-4241-90d6-13d1bf6c5e3b
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7
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Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution, file 4560e222-a793-464b-ae61-363d5fcac875
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6
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QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models, file 8c3a035c-962f-4f93-a8ec-fab21435b4b1
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6
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Multiscale frozen density embedding/molecular mechanics approach for simulating magnetic response properties of solvated systems, file d63b4dd0-0303-454d-8912-c602ea17fc2b
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5
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Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?, file e3aacdfe-1d3a-4c98-e053-3705fe0acb7e
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5
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Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model, file e3aacdfe-1f04-4c98-e053-3705fe0acb7e
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5
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Water maintains the UV-vis spectral features during the insertion of anionic Naproxen and Ibuprofen into model cell membranes, file 45dfd79b-f69b-4316-b0b5-e967649c45a2
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4
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Towards a cost-effective modeling of fluorescence in the condensed phase, file dd6e1868-7ffa-49d5-827f-64146fde3585
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4
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A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution, file e3aacdfe-213d-4c98-e053-3705fe0acb7e
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4
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Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems, file e3aacdfe-22c6-4c98-e053-3705fe0acb7e
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4
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|
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches, file e3aacdfe-7570-4c98-e053-3705fe0acb7e
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4
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|
Correction to “Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures”, file 277911a3-e7eb-4adb-9451-66aa80ff34bc
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3
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Two-dimensional infrared spectroscopy of Glycine-L-Alanine-Methylamide, file 7d3ae8f3-6fa1-4acc-a7b6-607022c25c6f
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3
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The Role of Spike Protein Mutations in the Infectious Power of SARS‐COV‐2 Variants: A Molecular Interaction Perspective, file 8386cda4-2241-47b0-a61a-5b08b8eb5661
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3
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|
Deciphering the structure of deep eutectic solvents: A computational study from the solute's viewpoint, file 89c592c1-8c2c-441f-8b8e-28e3a2235034
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3
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Dissecting Bonding Interactions in Cysteine Dimers, file 9c91f325-dabd-4847-9476-4c5a77b89c70
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3
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Dissecting Bonding Interactions in Cysteine Dimers, file c836eec7-9bc7-4532-82f5-6263d15aba40
|
3
|
|
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions, file e3aacdfe-213b-4c98-e053-3705fe0acb7e
|
3
|
|
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study, file e3aacdfe-4156-4c98-e053-3705fe0acb7e
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3
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|
Close-Up Look at Electronic Spectroscopic Signatures of Common Pharmaceuticals in Solution, file 37814e81-ac36-4880-84f9-ac9ab6306698
|
2
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|
Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions, file 88614332-b113-440d-b917-a8dfe20d9e29
|
2
|
|
Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches, file aa726073-2c06-4e4b-b8f5-d4d09cc2c8c6
|
2
|
|
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes, file e3aacdfe-199e-4c98-e053-3705fe0acb7e
|
2
|
|
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations, file e3aacdfe-1f07-4c98-e053-3705fe0acb7e
|
2
|
|
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches, file e3aacdfe-2139-4c98-e053-3705fe0acb7e
|
2
|
|
On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor, file e3aacdfe-9a49-4c98-e053-3705fe0acb7e
|
2
|
|
Close-Up Look at Electronic Spectroscopic Signatures of Common Pharmaceuticals in Solution, file 1a21ebc6-3542-48d8-bcad-ee9dddb4b7db
|
1
|
|
Mixed quantum/classical approach to surface-enhanced spectroscopies, file 4e5ba289-2ff7-4f18-a5cc-fe3f32644e2d
|
1
|
|
Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces, file c7c63684-8810-4fe8-8e24-274840844167
|
1
|
|
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles, file e3aacdfe-2141-4c98-e053-3705fe0acb7e
|
1
|
|
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions, file e3aacdfe-21b9-4c98-e053-3705fe0acb7e
|
1
|
|
Absorption spectra of xanthines in aqueous solution: A computational study, file e3aacdfe-8ac0-4c98-e053-3705fe0acb7e
|
1
|
|
Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes, file e89b0176-a365-4a9f-8c91-43823b4ea655
|
1
|
| Totale |
1.575 |