Citation Impact
Citing Papers
The Molecular Biology of Coronaviruses
1997
Origin and evolution of pathogenic coronaviruses
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2020 StandoutNobel
The Chemical Imagination at Work in Very Tight Places
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Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization
2014
Self-consistent hybrid functionals for solids: a fully-automated implementation
2017
Core Structure of gp41 from the HIV Envelope Glycoprotein
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Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity
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Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride
2015
Membrane Fusion
2003 StandoutNobel
Electrochemical Performance of Nanosized Disordered LiVOPO4
2018 StandoutNobel
Photocatalytic Reduction of CO2 on TiO2 and Other Semiconductors
2013 Standout
Magnetic metal–organic frameworks
2009 Standout
Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set
2004
Towards general network architecture design criteria for negative gas adsorption transitions in ultraporous frameworks
2019
AWESoMe: A code for the calculation of phase and group velocities of acoustic waves in homogeneous solids
2015
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Metal–organic and covalent organic frameworks as single-site catalysts
2017
Thermoelectric properties of layered calcium cobaltiteCa 3 Co 4 O 9
2017
Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
2015
Chalcogen–chalcogen secondary bonding interactions in trichalcogenaferrocenophanes
2016
Dendritic Tip-on Polytriazine-Based Carbon Nitride Photocatalyst with High Hydrogen Evolution Activity
2015
Subsurface oxide plays a critical role in CO 2 activation by Cu(111) surfaces to form chemisorbed CO 2 , the first step in reduction of CO 2
2017
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
Origins of Negative Gas Adsorption
2016
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
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study
2014
Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization
2016
X-ray diffraction study of the phase transitions and structural evolution of tin dioxide at high pressure:ffRelationships between structure types and implications for other rutile-type dioxides
1997
The ORCA quantum chemistry program package
2020 Standout
Electronic structure approach for complex silicas
1995
Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects
2015
Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology
2005 Standout
Formation of Alkanethiol Monolayer on Ge(111)
2001
Probing the interplay between geometric and electronic-structure features via high-harmonic spectroscopy
2019 StandoutNobel
CH3-Tagged Bis(pyrazolato)-Based Coordination Polymers and Metal–Organic Frameworks: An Experimental and Theoretical Insight
2017
Role of disorder in limiting the true multi-electron redox in ε-LiVOPO4
2018 StandoutNobel
Phase transitions ofBaSi 2
1998 StandoutNobel
Molecular Modeling of the Tributyl Phosphate Complex of Europium Nitrate in the Clay Hectorite
1998
State of the Art and Prospects in Metal–Organic Framework (MOF)-Based and MOF-Derived Nanocatalysis
2019 Standout
High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets
2014
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte
2019 Standout
Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
2015
Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets
2016
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
Nuclear‐relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum‐mechanical approaches
2016
Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals
2016
Reticular Electronic Tuning of Porphyrin Active Sites in Covalent Organic Frameworks for Electrocatalytic Carbon Dioxide Reduction
2017 StandoutNobel
Covalent Organic Frameworks: Design, Synthesis, and Functions
2020 Standout
Force fields for silicas and aluminophosphates based onab initiocalculations
1990 Standout
Serpentine polymorphism: a quantitative insight from first-principles calculations
2016
Particulate Photocatalysts for Light-Driven Water Splitting: Mechanisms, Challenges, and Design Strategies
2019 Standout
Advanced Thermoelectric Design: From Materials and Structures to Devices
2020 Standout
CO 2 electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface
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Bond valence in silicate glasses
2002
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
2004 Standout
Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal–Organic Frameworks
2018
Emerging Two-Dimensional Nanomaterials for Electrocatalysis
2018 Standout
Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study ofLi x ZrNCl
2016
Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer
2013
Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations
2017
Py SCF: the Python‐based simulations of chemistry framework
2017
Electronic Structure and Charge Transfer in the TiO2 Rutile (110)/Graphene Composite Using Hybrid DFT Calculations
2017
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
2015
Quantum-mechanical calculation of the solid-state equilibrium MgO+α-Al 2 O 3 MgAl 2 O 4
1994
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
Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3
2015
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
1998 Standout
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: a powder neutron diffraction study
1995
Elastic properties of six silicate garnet end members from accurate ab initio simulations
2013
Elucidating the impact of A-site cation change on photocatalytic H2 and O2 evolution activities of perovskite-type LnTaON2 (Ln = La and Pr)
2017
Challenges in the Greener Production of Formates/Formic Acid, Methanol, and DME by Heterogeneously Catalyzed CO2Hydrogenation Processes
2017 Standout
Dispersion-Corrected Mean-Field Electronic Structure Methods
2016
The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations
2013
Metal-Free Catalysts for Oxygen Reduction Reaction
2015 Standout
Computational Linker Design for Highly Crystalline Metal–Organic Framework NU-1000
2017
Calcium Vapor Adsorption on the Metal–Organic Framework NU-1000: Structure and Energetics
2016
Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln 2 O 3
2018
Piezo-optic tensor of crystals from quantum-mechanical calculations
2015
From zeolite nets to sp3carbon allotropes: a topology-based multiscale theoretical study
2014
Regioselective Atomic Layer Deposition in Metal–Organic Frameworks Directed by Dispersion Interactions
2016
Semiconductor-based Photocatalytic Hydrogen Generation
2010 Standout
AWESoMe 1.1: A code for the calculation of phase and group velocities of acoustic waves in homogeneous solids
2017
In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite
2015
Boosting Graphene Reactivity with Oxygen by Boron Doping: Density Functional Theory Modeling of the Reaction Path.
2013
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite
2015
Elucidating the fundamental forces in protein crystal formation: the case of crambin
2015
Perovskite-like Metal Formates with Weak Ferromagnetism and as Precursors to Amorphous Materials
2004
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
2017
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals
2017
Synthesis and Characterization of a Native, Oligomeric Form of Recombinant Severe Acute Respiratory Syndrome Coronavirus Spike Glycoprotein
2004 StandoutNobel
Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets
2014
Graphitic Carbon Nitride (g-C3N4)-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability?
2016 Standout
Systematic investigation of the mechanical properties of pure silica zeolites: stiffness, anisotropy, and negative linear compressibility
2013
Rational synthesis and electrochemical performance of LiVOPO4 polymorphs
2019 StandoutNobel
Recent Developments in the Methods and Applications of the Bond Valence Model
2009 Standout
Colloquium: Strong-field phenomena in periodic systems
2018 StandoutNobel
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
2015
Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures
2015 Standout
Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations
2012 StandoutNobel
New Insight into the Vibrational Behavior of Nickel Hydroxide and Oxyhydroxide Using Inelastic Neutron Scattering, Far/Mid-Infrared and Raman Spectroscopies
2008
Quantum mechanical potential surfaces and calculations on minerals and molecular clusters
1988
One‐Dimensional Phosphorus Nanostructures: from Nanorings to Nanohelices
2017
On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations
2014
Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine
2017
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code
2017
Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
2019 Standout
Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
2017
The HIV-1 Envelope Glycoproteins: Fusogens, Antigens, and Immunogens
1998 StandoutScience
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
2014
Recent Advances in Ultrathin Two-Dimensional Nanomaterials
2017 Standout
Ferromagnetism of ZnO and GaN: A Review
2005
Ab initio periodic Hartree-Fock study of lizardite 1T
1996
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme
2015
Biophysical characterization of recombinant proteins expressing the leucine zipper-like domain of the human immunodeficiency virus type 1 transmembrane protein gp41
1996
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Amino Acid Substitutions within the Leucine Zipper Domain of the Murine Coronavirus Spike Protein Cause Defects in Oligomerization and the Ability To Induce Cell-to-Cell Fusion
1999
Bond length and radii variations in fluoride and oxide molecules and crystals
1994
Raman Spectrum of Pyrope Garnet. A Quantum Mechanical Simulation of Frequencies, Intensities, and Isotope Shifts
2013
Chalcogen Bonding: An Overview
2018 Standout
Advanced Nanoarchitectures for Solar Photocatalytic Applications
2011 Standout
Physisorption-Based Charge Transfer in Two-Dimensional SnS2 for Selective and Reversible NO2 Gas Sensing
2015
Calculation of the dynamic first electronic hyperpolarizability β(−ω σ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2
2015
Optical Investigation of the Intergrowth Structure and Accessibility of Brønsted Acid Sites in Etched SSZ-13 Zeolite Crystals by Confocal Fluorescence Microscopy
2010
Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations
2016
Photocatalytic water splitting by RuO2-loaded metal oxides and nitrides with d0- and d10 -related electronic configurations
2009
Piezo-optic and elasto-optic effects in lead molibdate crystals
2016
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
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
2004 Standout
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea
2015
Recent developments in heterogeneous photocatalysts for solar-driven overall water splitting
2018 Standout
Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design
2016 Standout
Works of Philippe D’Arco being referenced
The dependence of the SiO bond length on structural parameters in coesite, the silica polymorphs, and the clathrasils
1990
Elasticity of grossular–andradite solid solution: an ab initio investigation
2014
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials
2009
Modelling of Minerals and Silicated Materials
2002
Ab initioHartree-Fock investigation of the structural, electronic, and magnetic properties ofMn 3 O 4
1999
Comparative study of spinel compounds: A pseudopotential periodic Hartree‐Fock calculation of Mg2SiO4, Mg2GeO4, Al2MgO4, and Ga2MgO4
1991
Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition
2014
Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study
2010
Pseudopotential Periodic Hartree‐Fock Study of the Cristobalite Phases of Silica and Germanium Dioxide
1992
Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
2010
Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
2011
Anomalous birefringence in andradite–grossular solid solutions: a quantum-mechanical approach
2013
Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study
2002
Periodic Hartree-Fock study of a weakly bonded layer structure: Brucite Mg(OH) 2
1993
Ionicity in silica
1991 Nature
The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation
2013
Molecular mimicry of bond length and angle variations in germanate and thiogermanate crystals: a comparison with variations calculated for carbon-, silicon-, and tin-containing oxide and sulfide molecules
1987
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree–Fock and B3-LYP study
2004
Hydrogrossular, Ca3Al2(SiO4)3–x(H4O4)x: An ab initio investigation of its structural and energetic properties
2015
Periodic Hartree-Fock study of minerals: Hexacoordinated SiO2 and GeO2 polymorphs
1994
Performance of various Hamiltonians in the study of the piezoelectric properties of crystalline compounds: The case of BeO and ZnO
2002
CRYSTAL14 : A program for theab initioinvestigation of crystalline solids
2014
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
2009