| Nome |
# |
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Deciphering Molecular Mechanisms of Interface Buildup and Stability in Porous Si/Eumelanin Hybrids, file e2f56ed6-b27c-3eaf-e053-3a05fe0a5d97
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691
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Optical and electronic properties of monomers of eumelanin: A DFT and TD-DFT computational study, file e2f56ed5-c983-3eaf-e053-3a05fe0a5d97
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668
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null, file e2f56ed9-a339-3eaf-e053-3a05fe0a5d97
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665
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Si-atoms substitutions effects on the electronic and optical properties of coronene and ovalene, file e2f56ed8-1a89-3eaf-e053-3a05fe0a5d97
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439
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Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes, file e2f56ed9-9057-3eaf-e053-3a05fe0a5d97
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290
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Electronic and Optical Properties of Small Metal Fluoride Clusters, file e2f56ed9-8fe9-3eaf-e053-3a05fe0a5d97
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272
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Opto-Electronic properties of BN-ring insertions in Circumacenes: the case of Coronene and Ovalene, file e2f56ed8-923f-3eaf-e053-3a05fe0a5d97
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114
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Inclusions of Si-atoms in Graphene nanostructures: A computational study on the ground-state electronic properties of Coronene and Ovalene, file e2f56ed7-a43d-3eaf-e053-3a05fe0a5d97
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98
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A computational investigation on the electronic and optical properties of Coronene and its Boron-Nitride and perfluorinated counterparts, file e2f56ed8-95d1-3eaf-e053-3a05fe0a5d97
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88
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Eumelanin Adsorption on Silicon: Optical Properties of Si(001)-Adsorbed Eumelanin Tetrameric Protomolecules, file e2f56ed9-1510-3eaf-e053-3a05fe0a5d97
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76
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Time through colors: A kinetic model of red vermilion darkening from Raman spectra, file e2f56eda-2873-3eaf-e053-3a05fe0a5d97
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45
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Mercapto-Benzamide Inhibitors effects on HIV NCp7 Protein: a parameter-free DFT based structural study, file 1fd73b07-068b-4916-af82-d74554ed7c6c
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12
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Deciphering Molecular Mechanisms of Interface Buildup and Stability in Porous Si/Eumelanin Hybrids, file e2f56ed6-b903-3eaf-e053-3a05fe0a5d97
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11
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Ab initio circular dichroism with the Yambo code: applications to dipeptides, file ac097227-d42b-4bd3-a942-82620f46a210
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9
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Ionicity and relaxation anomalies at III-V nitride surfaces, file e2f56ed3-b216-3eaf-e053-3a05fe0a5d97
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7
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One- and two-particle effects in the electronic and optical spectra of barium fluoride, file e2f56ed3-c978-3eaf-e053-3a05fe0a5d97
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7
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Ab Initio Spectroscopic Investigation of Pharmacologically Relevant Chiral Molecules: The Cases of Avibactam, Cephems, and Idelalisib as Benchmarks for Antibiotics and Anticancer Drugs, file e2f56ed9-fb98-3eaf-e053-3a05fe0a5d97
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7
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Electronic and Optical Properties of Alkaline Earth Metal Fluoride Crystals with the Inclusion of Many-Body Effects: A Comparative Study on Rutile MgF2 and Cubic SrF2, file 4b9cb069-dccf-49af-8a66-ed05de490bef
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6
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DFT investigation of mercaptobenzamide inhibitors effect on the HIV NCp7 protein: A structural study, file ddc33296-9e17-4cbd-b1f2-154df50158bc
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5
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Electronic structure of fluorides: general trends for ground and excited state properties, file e2f56ed3-b08b-3eaf-e053-3a05fe0a5d97
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5
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Computational investigation of the effects of perfluorination on the charge-transport properties of polyaromatic hydrocarbons, file e2f56ed6-44f6-3eaf-e053-3a05fe0a5d97
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5
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Optical Properties of Free and Si(001)-Adsorbed Pyrimidinic Nucleobases, file e2f56ed7-0e32-3eaf-e053-3a05fe0a5d97
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5
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Eumelanin Adsorption on Silicon: Optical Properties of Si(001)-Adsorbed Eumelanin Tetrameric Protomolecules, file e2f56ed9-1511-3eaf-e053-3a05fe0a5d97
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5
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Time-dependent density functional study of the electronic spectra of oligoacenes in the charge states -1, 0, +1, and +2, file e2f56ed3-8433-3eaf-e053-3a05fe0a5d97
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4
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Electronic and optical properties of cadmium fluoride: The role of many-body effects, file e2f56ed3-ba38-3eaf-e053-3a05fe0a5d97
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4
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Vibrational and optical characterization of s-triazine derivatives, file e2f56ed6-74c0-3eaf-e053-3a05fe0a5d97
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4
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Ancient and modern paper: Study on ageing and degradation process by means of portable NIR μ-Raman spectroscopy, file e2f56ed7-3bfe-3eaf-e053-3a05fe0a5d97
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4
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Optical properties of nanostructured antiviral and anticancer drugs, file 1b6b1b7a-b3d0-4f2f-92bb-36b44a5e2b7a
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3
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Molecular simulations of SSTR2 dynamics and interaction with ligands, file 6c6b0a5f-b229-4a8f-afc7-6584fd7c1c9b
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3
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A combined molecular dynamics simulation and DFT study on mercapto-benzamide inhibitors for the HIV NCp7 protein, file d6401498-6dae-469a-b279-640c78655b19
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3
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Electronic excitations of oligoacenes: A time dependent density functional theory study, file e2f56ed3-83b1-3eaf-e053-3a05fe0a5d97
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3
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A (time-dependent) density functional theory study of the optoelectronic properties
of bis-triisopropylsilylethynyl-functionalized acenes, file e2f56ed3-8d2f-3eaf-e053-3a05fe0a5d97
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3
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Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A
systematic (time-dependent) density functional theory study, file e2f56ed3-957e-3eaf-e053-3a05fe0a5d97
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3
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Electronic and optical properties of functionalized polyaromatic hydrocarbons: a computational investigation on perfluorinated circumacenes, file e2f56ed5-152c-3eaf-e053-3a05fe0a5d97
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3
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Electronic and optical properties of hexathiapentacene in the gas and crystal phases, file e2f56ed5-1e63-3eaf-e053-3a05fe0a5d97
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3
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Raman characterization of XIV-XVI centuries Sardinian documents: Inks, papers and parchments, file e2f56ed6-9082-3eaf-e053-3a05fe0a5d97
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3
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Optical properties of organically functionalized silicon surfaces: Uracil-like nucleobases on Si(001), file e2f56ed6-99ed-3eaf-e053-3a05fe0a5d97
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3
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Electronic properties of fluorides by efficient approximated quasiparticle DFT-1/2 and PSIC methods: BaF2, CaF2and CdF2as test cases, file e2f56ed7-995d-3eaf-e053-3a05fe0a5d97
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3
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Ageing of ancient paper: A kinetic model of cellulose degradation from Raman spectra, file e2f56ed7-ca20-3eaf-e053-3a05fe0a5d97
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3
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Physical and chemical control of interface stability in porous si–eumelanin hybrids, file e2f56ed8-3a9b-3eaf-e053-3a05fe0a5d97
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3
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Mercapto-Benzamide Inhibitors effects on HIV
NCp7 Protein: a parameter-free DFT based structural study, file a5b3bd1a-7bbc-4565-bf52-61def2f62e7f
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2
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First-Principles Study of Electronic Properties of Cesium Chloride Double Perovskites Using a DFT-1/2 Approach, file ac4847d4-d2b4-42eb-9346-66b6131b0dce
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2
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null, file e2f56ed3-7f2a-3eaf-e053-3a05fe0a5d97
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2
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Sardegna, salute e strutture: studio dei flussi dei pazienti nella Regione Sardegna mediante la teoria delle reti complesse [Use of the complex network theory to study inpatient flow between health facilities in Sardinia (Italy)], file e2f56ed3-957f-3eaf-e053-3a05fe0a5d97
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2
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Electronic and optical properties of cadmium fluoride: The role of many-body effects, file e2f56ed3-ba39-3eaf-e053-3a05fe0a5d97
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2
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Effects of substitution and functionalization on the electronic, optical, and transport properties of polycyclic aromatic hydrocarbons, file e2f56ed4-76b3-3eaf-e053-3a05fe0a5d97
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2
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Electronic structure of uracil-like nucleobases adsorbed on Si(001): uracil, thymine and 5-fluorouracil, file e2f56ed5-1e61-3eaf-e053-3a05fe0a5d97
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2
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Tuning optical properties of dibenzochrysenes by functionalization: A many-body perturbation theory study, file e2f56ed7-0802-3eaf-e053-3a05fe0a5d97
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2
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Electronic and optical properties of chromophores from hexeneuronic acids, file e2f56ed8-63d7-3eaf-e053-3a05fe0a5d97
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2
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Extensive stacking of DHI-like monomers as a model of out-of-plane complexity in eumelanin protomolecules: Chemical and structural sensitivity of optical absorption spectra, file e2f56ed8-caa9-3eaf-e053-3a05fe0a5d97
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2
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Ground state properties and excitation energies of cubic MgO and SrO, file e2f56ed3-7cef-3eaf-e053-3a05fe0a5d97
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1
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Structural properties and quasiparticle energies of cubic SrO, MgO, SrTiO3, file e2f56ed3-7d0a-3eaf-e053-3a05fe0a5d97
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1
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Localized orbitals from cluster to bulk calculations, file e2f56ed3-7dad-3eaf-e053-3a05fe0a5d97
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1
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Relaxations at GaN (1010) and (110) Surfaces, file e2f56ed3-9643-3eaf-e053-3a05fe0a5d97
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1
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Coupled-Mode versus Nonlinear Schroedinger Equations for Electromagnetic Wave Propoagation in Continous Media, file e2f56ed3-98d3-3eaf-e053-3a05fe0a5d97
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1
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Electronic structure of fluorides: general trends for ground and excited state properties, file e2f56ed3-b08a-3eaf-e053-3a05fe0a5d97
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1
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null, file e2f56ed3-c148-3eaf-e053-3a05fe0a5d97
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1
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Optical properties of BN in cubic and layered hexagonal phases, file e2f56ed3-d8ad-3eaf-e053-3a05fe0a5d97
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1
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Electronic and optical properties of nanometer-sized chromophores in bacterial cellulose, file e2f56ed5-c640-3eaf-e053-3a05fe0a5d97
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1
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Electronic and optical properties of chromophores from hexeneuronic acids, file e2f56ed8-55ed-3eaf-e053-3a05fe0a5d97
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1
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A computational study on the electronic and optical properties of boron-nitride circumacenes, file e2f56ed8-b89c-3eaf-e053-3a05fe0a5d97
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1
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Effects of TIPS-Functionalization and Perhalogenation on the Electronic, Optical, and Transport Properties of Angular and Compact Dibenzochrysene, file e2f56ed9-9675-3eaf-e053-3a05fe0a5d97
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1
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Electronic and optical properties of chromophores from bacterial cellulose, file e2f56eda-0f86-3eaf-e053-3a05fe0a5d97
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1
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| Totale |
3.618 |