Citation Impact
Citing Papers
Cooperative CO 2 adsorption mechanism in a perfluorinated Ce IV -based metal organic framework
2023
Soft corrugated channel with synergistic exclusive discrimination gating for CO2 recognition in gas mixture
2023 StandoutNobel
Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties
2020 StandoutNobel
Porous materials for carbon dioxide separations
2021
Metal–Organic Frameworks: Opportunities for Catalysis
2009 Standout
A new massively parallel version of CRYSTAL for large systems on high performance computing architectures
2012
H2storage in isostructural UiO-67 and UiO-66 MOFs
2011
Flexible metal–organic frameworks
2014 Standout
Elasticity of grossular–andradite solid solution: an ab initio investigation
2014
Chemical diversity in a metal–organic framework revealed by fluorescence lifetime imaging
2018 StandoutNobel
Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity
2012 Standout
Guest Modulation of Spin‐Crossover Transition Temperature in a Porous Iron(II) Metal–Organic Framework: Experimental and Periodic DFT Studies
2014 StandoutNobel
Luminescent metal–organic frameworks
2009 Standout
Consistent Gaussian basis sets of triple‐zeta valence with polarization quality for solid‐state calculations
2012
A facile synthesis of UiO-66, UiO-67 and their derivatives
2013 Standout
Interactions with Aromatic Rings in Chemical and Biological Recognition
2003 Standout
An Amine‐Functionalized Titanium Metal–Organic Framework Photocatalyst with Visible‐Light‐Induced Activity for CO2 Reduction
2012 Standout
Adsorption, intrusion and freezing in porous silica: the view from the nanoscale
2013
Fundamentals of inorganic solid-state electrolytes for batteries
2019 Standout
Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set
2004
Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)
2010
Definitive Molecular Level Characterization of Defects in UiO‐66 Crystals
2015 StandoutNobel
Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System
2014
Quantum‐mechanical condensed matter simulations with CRYSTAL
2018 Standout
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
2005
Physics of thin-film ferroelectric oxides
2005 Standout
Stable Metal–Organic Frameworks: Design, Synthesis, and Applications
2018 Standout
First-principles calculations for point defects in solids
2014 Standout
Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition
2014
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study
2014
DFT-based ab initio study of dielectric and optical properties of bulk Li2B3O4F3 and Li2B6O9F2
2013
Structure and Nanostructure in Ionic Liquids
2015 Standout
Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization
2016
Resolving the Amorphous Structure of Lithium Phosphorus Oxynitride (Lipon)
2018
Computer Simulation of Liquids
2017 Standout
Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects
2015
Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth
2017 Standout
Van der Waals density functionals applied to solids
2011 Standout
Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2and Ce2O3
2010
High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets
2014
On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques
2014
Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations
2015
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
2007
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations
2013
Hierarchically porous materials: synthesis strategies and structure design
2016 Standout
Nuclear‐relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum‐mechanical approaches
2016
Serpentine polymorphism: a quantitative insight from first-principles calculations
2016
Blue-Shifting Hydrogen Bonds
2002
Sequence–Structure–Binding Relationships Reveal Adhesion Behavior of the Car9 Solid-Binding Peptide: An Integrated Experimental and Simulation Study
2020 StandoutNobel
Metal–Organic Frameworks for Water Harvesting from Air
2018 StandoutNobel
Zr-based metal–organic frameworks: design, synthesis, structure, and applications
2016 Standout
Water Stability and Adsorption in Metal–Organic Frameworks
2014 Standout
Computational and Experimental Studies on the Adsorption of CO, N2, and CO2on Mg-MOF-74
2010
Applications of water stable metal–organic frameworks
2016 Standout
How Strong Is Hydrogen Bonding in Ionic Liquids? Combined X-ray Crystallographic, Infrared/Raman Spectroscopic, and Density Functional Theory Study
2013
Precise Modulation of CO2 Sorption in Ti8Ce2–Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility
2024 StandoutNobel
Site-Specific CO2 Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network
2011 StandoutNobel
Amphidynamic Character of Crystalline MOF-5: Rotational Dynamics of Terephthalate Phenylenes in a Free-Volume, Sterically Unhindered Environment
2008 StandoutNobel
Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer
2013
Spin crossover in theCsFe II [ Cr III ( CN ) 6 ]
2010
Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method
2012
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments
2013
Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks
2011 Standout
On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime
2015
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations
2016
Efficient CO2 Removal for Ultra‐Pure CO Production by Two Hybrid Ultramicroporous Materials
2018 StandoutNobel
Low-temperature phase of BaTiO3
2014
Water and Metal–Organic Frameworks: From Interaction toward Utilization
2020 Standout
Elastic properties of six silicate garnet end members from accurate ab initio simulations
2013
Carbon Dioxide Capture Chemistry of Amino Acid Functionalized Metal–Organic Frameworks in Humid Flue Gas
2022 StandoutNobel
Highly Active and Stable Single-Atom Cu Catalysts Supported by a Metal–Organic Framework
2019 StandoutNobel
Heats of Adsorption of CO and CO2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)
2011
Metal-Free Catalysts for Oxygen Reduction Reaction
2015 Standout
Tuning the structure and function of metal–organic frameworks via linker design
2014 Standout
Recent Developments in the Chemistry of Cubic Polyhedral Oligosilsesquioxanes
2010 Standout
Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln 2 O 3
2018
Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab Initio Study with the CRYSTAL Code
2005
Photoelasticity of crystals from theoretical simulations
2013
Piezo-optic tensor of crystals from quantum-mechanical calculations
2015
In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite
2015
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite
2015
Water Adsorption in Flexible Gallium-Based MIL-53 Metal–Organic Framework
2014
Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets
2014
Systematic investigation of the mechanical properties of pure silica zeolites: stiffness, anisotropy, and negative linear compressibility
2013
Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study
2006
Prediction of Specific Biomolecule Adsorption on Silica Surfaces as a Function of pH and Particle Size
2014
Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations
2012 StandoutNobel
Water adsorption in MOFs: fundamentals and applications
2014 Standout
Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine
2017
CRYSTAL14 : A program for theab initioinvestigation of crystalline solids
2014
The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
2013
Rational Tuning of Zirconium Metal–Organic Framework Membranes for Hydrogen Purification
2019 StandoutNobel
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme
2015
Phonon-induced pure-dephasing of luminescence, multiple exciton generation, and fission in silicon clusters
2013
Engineering Metal Organic Frameworks for Heterogeneous Catalysis
2010 Standout
Raman Spectrum of Pyrope Garnet. A Quantum Mechanical Simulation of Frequencies, Intensities, and Isotope Shifts
2013
Structure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst, [(SiO)Re(CR)(CHR)(CH2R)], through DFT periodic calculations: silica is just a large siloxy ligand
2006
Piezoelectricity of SrTiO3
2013
Photocatalytic organic pollutants degradation in metal–organic frameworks
2014 Standout
Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches
2009
Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities
2016
Impact of Disordered Guest–Framework Interactions on the Crystallography of Metal–Organic Frameworks
2018 StandoutNobel
Optical Investigation of the Intergrowth Structure and Accessibility of Brønsted Acid Sites in Etched SSZ-13 Zeolite Crystals by Confocal Fluorescence Microscopy
2010
Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results
2010
Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation
2014
Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations
2016
Experimental Evidence for Intramolecular Blue-Shifting C−H···O Hydrogen Bonding by Matrix-Isolation Infrared Spectroscopy
2003 StandoutNobel
Carbon Dioxide Capture in Metal–Organic Frameworks
2011 Standout
DFT-basedab initiostudy of structural and electronic properties of lithium fluorooxoborate LiB6 9
2011
Narrow Intrinsic Line Widths and Electron–Phonon Coupling of InP Colloidal Quantum Dots
2023 StandoutNobel
Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
2011 Standout
The internal-strain tensor of crystals for nuclear-relaxed elastic and piezoelectric constants: on the full exploitation of its symmetry features
2016
Comparison between cluster and supercell approaches: the case of defects in diamond
2017
Periodic density functional theory and local-MP2 study of the librational modes of Ice XI
2009
New synthetic routes towards MOF production at scale
2017 Standout
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
2009
Works of R. Dovesi being referenced
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
2004
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation
2013
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4
2011
Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties
2013
The vibrational frequencies of forsterite Mg2SiO4: an all-electron ab initio study with the CRYSTAL code
2006
Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study
2002
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree–Fock and B3-LYP study
2004
Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations
2008
The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations
2013
The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the point: A contribution from an ab initio periodic B3LYP calculation
2009
CO/MgO(001) at different CO coverages: a periodic ab initio Hartree–Fock and B3-LYP study
2001
Calculation of the dielectric constant ϵ and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and coupled perturbed Kohn–Sham schemes as implemented in the CRYSTAL code
2009
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code
2017
First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites
2013
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids
2005
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
2009