| Nome |
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Disclosing the complex structure of UiO-66 Metal Organic Framework: a synergic combination of experiment and theory, file e27ce42a-14bd-2581-e053-d805fe0acbaa
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1536
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H2 storage in isostructural UiO-67 and UiO-66 MOFs, file e27ce426-d41c-2581-e053-d805fe0acbaa
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1482
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Quantum-mechanical condensed matter simulations with CRYSTAL, file e27ce42d-b629-2581-e053-d805fe0acbaa
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960
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CRYSTAL17, file e27ce42e-941a-2581-e053-d805fe0acbaa
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568
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Structure and stability of aluminium trihydroxidesbayerite and gibbsite: a quantum mechanical ab initiostudy with the CRYSTAL06 code., file e27ce426-b79a-2581-e053-d805fe0acbaa
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508
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Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization, file e27ce427-0ff0-2581-e053-d805fe0acbaa
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481
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Fundamental Aspects of H2S Adsorption on CPO-27-Ni, file e27ce426-ff4b-2581-e053-d805fe0acbaa
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387
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Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology, file e27ce427-01cd-2581-e053-d805fe0acbaa
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384
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Design and Characterization of MOFs (Metal-Organic Frameworks) for Innovative Applications, file e27ce42c-6ad6-2581-e053-d805fe0acbaa
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355
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Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework, file e27ce42c-04e7-2581-e053-d805fe0acbaa
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327
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Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization, file e27ce427-0154-2581-e053-d805fe0acbaa
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313
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CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids, file e27ce427-067f-2581-e053-d805fe0acbaa
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312
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Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations, file e27ce426-f29b-2581-e053-d805fe0acbaa
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309
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Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene, file e27ce427-0153-2581-e053-d805fe0acbaa
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252
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Theoretical and Experimental Characterization of Pyrazolato-Based Ni(II) Metal Organic Frameworks, file e27ce426-ed14-2581-e053-d805fe0acbaa
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242
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Range-separated double-hybrid density-functional theory applied to periodic systems, file e27ce428-8a64-2581-e053-d805fe0acbaa
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223
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Hydrogen storage of Mg–Zn mixed metal borohydrides, file e27ce428-fbf5-2581-e053-d805fe0acbaa
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223
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Double-hybrid density-functional theory applied to molecular crystals, file e27ce427-0f65-2581-e053-d805fe0acbaa
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196
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Thermodynamic modelling of Mg(BH4)2, file e27ce429-1d44-2581-e053-d805fe0acbaa
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189
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Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites, file e27ce42d-e7b6-2581-e053-d805fe0acbaa
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186
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Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets", file e27ce426-c009-2581-e053-d805fe0acbaa
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174
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Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework, file e27ce426-d5f0-2581-e053-d805fe0acbaa
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171
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Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene, file e27ce427-0f63-2581-e053-d805fe0acbaa
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159
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Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range, file e27ce430-e9af-2581-e053-d805fe0acbaa
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145
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Extending and assessing composite electronic structure methods to the solid state, file e27ce42e-dac8-2581-e053-d805fe0acbaa
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144
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Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni, file e27ce427-0691-2581-e053-d805fe0acbaa
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138
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Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs, file e27ce426-eefb-2581-e053-d805fe0acbaa
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137
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Understanding and Controlling the Dielectric Response of Metal–Organic Frameworks, file e27ce42d-db48-2581-e053-d805fe0acbaa
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137
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On the Use of Benchmarks for Multiple Properties, file e27ce42b-34bd-2581-e053-d805fe0acbaa
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127
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Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation., file e27ce426-f425-2581-e053-d805fe0acbaa
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124
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Simulation of nanosizing effects in the decomposition of Ca(BH4)2 through atomistic thin film models, file e27ce431-2848-2581-e053-d805fe0acbaa
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117
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Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework, file e27ce426-d5f1-2581-e053-d805fe0acbaa
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112
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International Winter School Molecules@Surfaces - Book of Abstracts, file e27ce428-7528-2581-e053-d805fe0acbaa
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112
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Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study, file e27ce42b-ba9f-2581-e053-d805fe0acbaa
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110
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Normal Vibrational Analysis of the Syndiotactic Polystyrene s(2/1)2 Helix, file e27ce426-bf99-2581-e053-d805fe0acbaa
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97
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Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method, file e27ce426-c84b-2581-e053-d805fe0acbaa
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94
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Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles, file e27ce42d-d414-2581-e053-d805fe0acbaa
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89
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Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride, file e27ce426-c847-2581-e053-d805fe0acbaa
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81
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Application of Metal-Organic Frameworks and Covalent Organic Frameworks as (Photo)Active Material in Hybrid Photovoltaic Technologies, file e27ce430-7ba1-2581-e053-d805fe0acbaa
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81
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IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6, file e27ce42a-7eb8-2581-e053-d805fe0acbaa
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80
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Frontiers in Modeling Metal–Organic Frameworks, file e27ce431-1b16-2581-e053-d805fe0acbaa
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80
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Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework, file e27ce42c-2c75-2581-e053-d805fe0acbaa
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78
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Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: The case of urea, file e27ce428-ba35-2581-e053-d805fe0acbaa
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77
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Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni Metal-Organic Framework: in situ experiments vs. theory, file e27ce426-dbec-2581-e053-d805fe0acbaa
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76
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Periodic local-MP2 method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets, file e27ce426-c00d-2581-e053-d805fe0acbaa
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73
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Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term, file e27ce426-c8cd-2581-e053-d805fe0acbaa
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68
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CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids, file e27ce434-f1a7-2581-e053-d805fe0acbaa
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67
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Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals, file e27ce429-ca1d-2581-e053-d805fe0acbaa
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66
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High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion, file e27ce428-fbc5-2581-e053-d805fe0acbaa
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63
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Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3, file e27ce434-32b3-2581-e053-d805fe0acbaa
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63
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Metal–Organic Frameworks and Hybrid Materials: From Fundamentals to Applications, file e27ce429-b623-2581-e053-d805fe0acbaa
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48
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Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2Borohydrides by Means of Periodic DFT Calculations, file e27ce429-134d-2581-e053-d805fe0acbaa
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47
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The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme, file e27ce426-c005-2581-e053-d805fe0acbaa
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44
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Elucidating the Interaction of CO2 in the Giant Metal-Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling, file e27ce42e-dac6-2581-e053-d805fe0acbaa
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40
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Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets", file e27ce426-c00a-2581-e053-d805fe0acbaa
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38
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Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods, file e27ce429-b44d-2581-e053-d805fe0acbaa
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37
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Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations, file e27ce429-1768-2581-e053-d805fe0acbaa
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35
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17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites, file e27ce432-9afe-2581-e053-d805fe0acbaa
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35
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CRYSTAL23, file b1f394f8-9415-4e0d-b8e5-929ba067356d
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32
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Probing Dielectric Properties of Metal-Organic Frameworks: MIL-53(Al) as a Model System for Theoretical Predictions and Experimental Measurements via Synchrotron Far- and Mid-Infrared Spectroscopy, file e27ce42c-0686-2581-e053-d805fe0acbaa
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32
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Elucidating the Drug Release from Metal-Organic Framework Nanocomposites via in Situ Synchrotron Microspectroscopy and Theoretical Modeling, file e27ce431-1b19-2581-e053-d805fe0acbaa
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32
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International Winter School Molecules@Surfaces - Book of Abstracts, file e27ce428-7132-2581-e053-d805fe0acbaa
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30
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Discovering connections between terahertz vibrations and elasticity underpinning the collective dynamics of the HKUST-1 metal-organic framework, file e27ce431-8ffe-2581-e053-d805fe0acbaa
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29
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|
Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene, file e27ce427-0ff1-2581-e053-d805fe0acbaa
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28
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Mechanisms for Pressure-Induced Isostructural Phase Transitions in EuO, file e27ce432-71e1-2581-e053-d805fe0acbaa
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26
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Understanding and Controlling the Dielectric Response of Metal–Organic Frameworks, file e27ce434-f996-2581-e053-d805fe0acbaa
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25
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Elucidating the Interaction of CO2 in the Giant Metal-Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling, file e27ce435-0cff-2581-e053-d805fe0acbaa
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23
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Impact of Pressure and Temperature on the Broadband Dielectric Response of the HKUST-1 Metal-Organic Framework, file e27ce431-1614-2581-e053-d805fe0acbaa
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21
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Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: The case of urea, file e27ce433-1772-2581-e053-d805fe0acbaa
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19
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|
Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods, file e27ce429-b44e-2581-e053-d805fe0acbaa
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16
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|
Isoreticular zirconium-based metal-organic frameworks: Discovering mechanical trends and elastic anomalies controlling chemical structure stability, file e27ce431-5b19-2581-e053-d805fe0acbaa
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15
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Metal-organic frameworks properties from hybrid density functional approximations, file dc63d5a1-5b5e-48a3-b593-ba8a6d9547b7
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14
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|
Cost-effective composite methods for large-scale solid-state calculations, file e27ce431-51cd-2581-e053-d805fe0acbaa
|
14
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Cost-effective composite methods for large-scale solid-state calculations, file e27ce434-e6b1-2581-e053-d805fe0acbaa
|
14
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|
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations, file e27ce426-f29a-2581-e053-d805fe0acbaa
|
13
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|
Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2Borohydrides by Means of Periodic DFT Calculations, file e27ce427-fcd5-2581-e053-d805fe0acbaa
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12
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|
Probing Dielectric Properties of Metal-Organic Frameworks: MIL-53(Al) as a Model System for Theoretical Predictions and Experimental Measurements via Synchrotron Far- and Mid-Infrared Spectroscopy, file e27ce433-ce0f-2581-e053-d805fe0acbaa
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12
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|
Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework, file e27ce430-4b90-2581-e053-d805fe0acbaa
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11
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|
Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry, file e27ce428-98c2-2581-e053-d805fe0acbaa
|
10
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|
Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry, file e27ce429-13ac-2581-e053-d805fe0acbaa
|
10
|
|
Disclosing the complex structure of UiO-66 Metal Organic Framework: a synergic combination of experiment and theory, file e27ce42a-14bc-2581-e053-d805fe0acbaa
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9
|
|
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect, file e27ce42c-b252-2581-e053-d805fe0acbaa
|
9
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|
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations, file e27ce431-0f64-2581-e053-d805fe0acbaa
|
8
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|
The unique Raman fingerprint of boron nitride substitution patterns in graphene, file e27ce42b-1c76-2581-e053-d805fe0acbaa
|
7
|
|
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations, file 6a0ef67c-2ab8-49bf-8817-2f5045b70f2a
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6
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|
Tunable Fluorescein-Encapsulated Zeolitic Imidazolate Framework-8 Nanoparticles for Solid-State Lighting, file e27ce434-9ee9-2581-e053-d805fe0acbaa
|
6
|
|
The Structure of Monomeric Hydroxo-CuII Species in Cu-CHA. A Quantitative Assessment, file d0094a9f-d345-456c-a336-09fb90be7130
|
5
|
|
Disclosing the complex structure of UiO-66 Metal Organic Framework: a synergic combination of experiment and theory, file e27ce426-c313-2581-e053-d805fe0acbaa
|
4
|
|
Theoretical and experimental study on Mg(BH4) 2-Zn(BH4)2 mixed borohydrides, file e27ce427-d9ac-2581-e053-d805fe0acbaa
|
4
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|
Theoretical and experimental study on Mg(BH4) 2-Zn(BH4)2 mixed borohydrides, file e27ce429-1d41-2581-e053-d805fe0acbaa
|
4
|
|
Probing Dielectric Properties of Metal-Organic Frameworks: MIL-53(Al) as a Model System for Theoretical Predictions and Experimental Measurements via Synchrotron Far- and Mid-Infrared Spectroscopy, file e27ce42c-36d6-2581-e053-d805fe0acbaa
|
4
|
|
Extending and assessing composite electronic structure methods to the solid state, file e27ce434-de0a-2581-e053-d805fe0acbaa
|
4
|
|
Fundamental Aspects of H2S Adsorption on CPO-27-Ni, file e27ce426-ff4c-2581-e053-d805fe0acbaa
|
3
|
|
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals, file e27ce429-cb6b-2581-e053-d805fe0acbaa
|
3
|
|
CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids, file e27ce42e-d931-2581-e053-d805fe0acbaa
|
3
|
|
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations, file e27ce426-ffe4-2581-e053-d805fe0acbaa
|
2
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|
Revisiting the identity of δ-MgCl2: Part II. Morphology and exposed surfaces studied by vibrational spectroscopies and DFT calculation, file e27ce430-1026-2581-e053-d805fe0acbaa
|
2
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|
Quasi-Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework, file e27ce430-4b8c-2581-e053-d805fe0acbaa
|
2
|
|
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations, file e27ce431-0f63-2581-e053-d805fe0acbaa
|
2
|
|
Cost-effective composite methods for large-scale solid-state calculations, file e27ce431-2cf4-2581-e053-d805fe0acbaa
|
2
|
| Totale |
13424 |