| Nome |
# |
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Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment, file e2913fda-3bed-f688-e053-3705fe0a67e0
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449
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A new time dependent density functional algorithm for large systems and plasmons in metal clusters, file e2913fd9-87fe-f688-e053-3705fe0a67e0
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419
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Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems, file e2913fde-fc1f-f688-e053-3705fe0a67e0
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156
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An efficient hybrid scheme for time dependent density functional theory, file e2913fdd-e1c9-f688-e053-3705fe0a67e0
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139
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Experimental and Theoretical Photoemission Study of Indole and Its Derivatives in the Gas Phase, file e2913fdf-0837-f688-e053-3705fe0a67e0
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133
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Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole, file e2913fdf-8789-f688-e053-3705fe0a67e0
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91
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On-Surface Synthesis of Boroxine-Based Molecules, file e2913fde-c792-f688-e053-3705fe0a67e0
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65
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Electronic properties of the boroxine–gold interface: evidence of ultra-fast charge delocalization, file e2913fdb-4fd0-f688-e053-3705fe0a67e0
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64
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Accurate Vertical Excitation Energies of BODIPY/Aza-BODIPY Derivatives from Excited-State Mean-Field Calculations, file 60242557-55ef-4ddc-90c2-687a15616c16
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48
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2p x-ray absorption spectroscopy of 3d transition metal systems, file e2913fde-775e-f688-e053-3705fe0a67e0
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43
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Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems, file e2913fde-f56b-f688-e053-3705fe0a67e0
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31
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Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theory, file f6c7e393-6d07-4330-a26e-03d1a836f152
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28
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A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60 case study, file e2913fde-fc21-f688-e053-3705fe0a67e0
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27
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AgPd, AuPd, and AuPt Nanoalloys with Ag- or Au-Rich Compositions: Modeling Chemical Ordering and Optical Properties, file e2913fde-9a75-f688-e053-3705fe0a67e0
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21
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Plasmonic circular dichroism in chiral gold nanowire dimers, file e2913fdf-bc5c-f688-e053-3705fe0a67e0
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20
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Electronic properties of the boroxine–gold interface: evidence of ultra-fast charge delocalization, file e2913fdb-93e9-f688-e053-3705fe0a67e0
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19
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Computational NEXAFS Characterization of Molecular Model Systems for 2D Boroxine Frameworks, file 1670b4c8-8c83-4aa3-baad-a24ae7e42bec
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18
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Predictive optical photoabsorption of Ag24Au(DMBT)18-via efficient TDDFT simulations, file e2913fde-fe1c-f688-e053-3705fe0a67e0
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15
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Revealing the electronic properties of the B-B bond: The bis-catecholato diboron molecule, file e2913fde-a83d-f688-e053-3705fe0a67e0
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14
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Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems, file e2913fde-f68d-f688-e053-3705fe0a67e0
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12
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Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances, file fcf674b3-ef76-4bf7-aeb3-d02e6198e4e5
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12
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Experimental and Theoretical Photoemission Study of Indole and Its Derivatives in the Gas Phase, file e2913fdd-99d7-f688-e053-3705fe0a67e0
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11
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Effects of Oxygen Adsorption on the Optical Properties of Ag Nanoparticles, file 0e57d50f-fae1-4c5e-a201-740e48062546
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5
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Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene, file e2913fd9-1cd9-f688-e053-3705fe0a67e0
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5
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A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60 case study, file e2913fda-91ab-f688-e053-3705fe0a67e0
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5
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Circularly Polarized Plasmons in Chiral Gold Nanowires via Quantum-Mechanical Design, file e2913fdf-76f1-f688-e053-3705fe0a67e0
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5
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Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems, file e2913fda-9223-f688-e053-3705fe0a67e0
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4
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Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole, file e2913fde-6464-f688-e053-3705fe0a67e0
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4
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Effects of Oxygen Adsorption on the Optical Properties of Ag Nanoparticles, file 02cf7edd-ce69-4187-974f-bea2b27d0eef
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3
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Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study, file 833ab92b-252b-4999-a1f3-c3a913685aa2
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3
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Time Dependent Density Functional Theory for molecular photoionization with non-iterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies, file e2913fd8-fdf1-f688-e053-3705fe0a67e0
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3
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S2p core level spectroscopy of short chain oligothiophenes, file e2913fdb-c44c-f688-e053-3705fe0a67e0
|
3
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Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems, file e2913fdc-50a1-f688-e053-3705fe0a67e0
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3
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Experimental and Theoretical Photoemission Study of Indole and Its Derivatives in the Gas Phase, file e2913fdd-9827-f688-e053-3705fe0a67e0
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3
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XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study, file e2913fd9-21f3-f688-e053-3705fe0a67e0
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2
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Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems, file e2913fda-958f-f688-e053-3705fe0a67e0
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2
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Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24, file e2913fda-ac45-f688-e053-3705fe0a67e0
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2
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Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine, file e2913fdd-1157-f688-e053-3705fe0a67e0
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2
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S 2p and P 2p Core Level Spectroscopy of PPT Ambipolar Material and Its Building Block Moieties, file e2913fdd-4acd-f688-e053-3705fe0a67e0
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2
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Core-level spectroscopic probing of the heteromolecular H-bonding interaction in cyanuric Acid/Melamine 2D networks, file f58491de-f304-4bd6-8e78-bd189aae0fc4
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2
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Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study, file 03838ad1-c48b-4b00-8312-74701f126710
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1
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Density Functional study on the Circular Dichroism of photoelectron Angular Distribution from chiral derivatives of oxirane, file e2913fd8-fb2e-f688-e053-3705fe0a67e0
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1
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Valence electronic structure and conformational flexibility of Epichlorohydrin, file e2913fd9-078e-f688-e053-3705fe0a67e0
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1
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Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2, file e2913fd9-0ebb-f688-e053-3705fe0a67e0
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1
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L2,3 edge photoabsorption spectra of bulk V2O5: A two components
relativistic time dependent density functional theory description
with finite cluster model, file e2913fd9-196e-f688-e053-3705fe0a67e0
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1
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The near-edge X-ray-absorption fine-structure of O2 chemisorbed on Ag(110) surface studied by density functional theory, file e2913fd9-1b70-f688-e053-3705fe0a67e0
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1
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Computational study of amino mediated molecular interaction evidenced in N 1s NEXAFS: 1,4-Diaminobenzene on Au (111), file e2913fd9-4134-f688-e053-3705fe0a67e0
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1
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Time-dependent density-functional study of the photoabsorption spectrum of Au25(SC2H4C6H5)18 anion: Validation of the computational protocol, file e2913fdc-5948-f688-e053-3705fe0a67e0
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1
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Correlation effects in B1s core-excited states of boronic-acid derivatives: An experimental and computational study, file e2913fdd-2d1d-f688-e053-3705fe0a67e0
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1
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PPT Isolated Molecule and Its Building Block Moieties Studied by C1s and O 1s Gas Phase X‑ray Photoelectron and Photoabsorption Spectroscopies, file e2913fdd-6283-f688-e053-3705fe0a67e0
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1
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Methylamine terminated molecules on Ni(1 1 1): A path to low temperature synthesis of nitrogen-doped graphene, file e2913fdd-e011-f688-e053-3705fe0a67e0
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1
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| Totale |
1.904 |