Citation Impact
Citing Papers
Cooperative CO 2 adsorption mechanism in a perfluorinated Ce IV -based metal organic framework
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QM/MM Methods for Biomolecular Systems
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Electron-pinned defect-dipoles for high-performance colossal permittivity materials
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Metal Oxide Surfaces and Their Interactions with Aqueous Solutions and Microbial Organisms
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First-principles calculations for point defects in solids
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Polymorphism in silica studied in the local density and generalized-gradient approximations
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A theoretical investigation of water adsorption on titanium dioxide surfaces
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Ab Initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution
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Electronic and geometrical structure of rutile surfaces
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Titanium Dioxide-Based Nanomaterials for Photocatalytic Fuel Generations
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Narrow Mie Optical Cavity Resonances from Individual 100 nm Hematite Crystallites
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Adsorption of Gases on Complex Solid Surfaces
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Charge separation and covalent bonding in metal oxide surfaces: A local density functional study on the MgO(001) surface
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Ab initio quantum chemical studies of cluster models for doped anatase and rutile TiO2
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Role of disorder in limiting the true multi-electron redox in ε-LiVOPO4
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Molecular simulations of water in hydrophobic microporous solids
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Theoretical studies of surface reactions: embedded cluster theory
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Electrical and optical properties of TiO2 anatase thin films
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TiO2 photocatalysis and related surface phenomena
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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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Perforation resistance of five different high-strength steel plates subjected to small-arms projectiles
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Quantum Chemical Investigation of Cluster Models for TiO2 Nanoparticles with Water-Derived Ligand Passivation: Studies of Excess Electron States and Implications for Charge Transport in the Gratzel Cell
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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Water Stability and Adsorption in Metal–Organic Frameworks
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Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
2004 Standout
Density functional theory in surface chemistry and catalysis
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Oxygen 1sx-ray absorption of tetravalent titanium oxides: A comparison with single-particle calculations
1993
Precise Modulation of CO2 Sorption in Ti8Ce2–Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility
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First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces
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2p resonant photoemission study ofTiO 2
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A fast and robust algorithm for Bader decomposition of charge density
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Understanding TiO2Photocatalysis: Mechanisms and Materials
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Electronic structure and atomistic simulations of the ideal and defective surfaces of rutile
1995
Cluster and band structure ab initio calculations on the adsorption of CO on acid sites of the TiO2(110) surface
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Ab initiostudy of lithium intercalation in metal oxides and metal dichalcogenides
1997 Standout
Atomistic simulations and electronic structure of TiO2(100) surfaces
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First-principles calculations of the phase stability ofTiO 2
2002
Electronic structure of point defects in rutileTiO 2
1995
Surface Science Studies of the Photoactivation of TiO2New Photochemical Processes
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Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
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Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials
2004
Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme
1999 Standout
Embedded density functional approach for calculations of adsorption on ionic crystals
1996
Maximally localized Wannier functions: Theory and applications
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Density Functional Theory and Electron Paramagnetic Resonance Study on the Effect of N−F Codoping of TiO2
2008
Structural and electronic properties of titanium dioxide
1992
Surface chemistry and catalysis on well-defined epitaxial iron-oxide layers
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A review of ZnO nanoparticles as solar photocatalysts: Synthesis, mechanisms and applications
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Ab initio theory of point defects in oxide materials: structure, properties, chemical reactivity
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Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
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Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
2007
Electronic and structural properties of SnxTi1−xO2 solid solutions: a periodic DFT study
2003
Hydrogenated TiO2 Nanotube Arrays for Supercapacitors
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Correlating Lithium Hydroxyl Accumulation with Capacity Retention in V2O5 Aerogel Cathodes
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Systematic investigation of the mechanical properties of pure silica zeolites: stiffness, anisotropy, and negative linear compressibility
2013
Recent Developments in the Methods and Applications of the Bond Valence Model
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Sodium-ion batteries: present and future
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Li and Na Diffusion in TiO2 from Quantum Chemical Theory versus Electrochemical Experiment
1997
Periodic ab initio study of the hydrogenated rutile TiO2(110) surface
2002
Bi-isonicotinic Acid on Anatase (101): Insights from Theory
2007
Theoretical analysis of the structures of titanium dioxide crystals
1993
Catalysis and Surface Science
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Cocatalysts for Selective Photoreduction of CO2into Solar Fuels
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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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Ab initio periodic Hartree-Fock study of lizardite 1T
1996
First-principles simulation: ideas, illustrations and the CASTEP code
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Research Development on Sodium-Ion Batteries
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Adsorption of nitrogen on rutile (110):Ab initiocluster calculations
1998
Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer
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The surface science of titanium dioxide
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Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning
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Systematic XPS studies of metal oxides, hydroxides and peroxides
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Adsorption of CO onTiO 2
1996
A theoretical analysis of NH3 adsorption on TiO2
1996
Advanced Nanoarchitectures for Solar Photocatalytic Applications
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Self-consistent tight-binding atomic-relaxation model of titanium dioxide
1998
Trends in non-metal doping of anatase TiO2: B, C, N and F
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Combining quantum mechanics and interatomic potential functions inab initio studies of extended systems
2000
Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures
2007
A review on the visible light active titanium dioxide photocatalysts for environmental applications
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An ab Initio Hartree−Fock Study of the Cubic and Tetragonal Phases of Bulk Tungsten Trioxide
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ZnO Nanostructures for Dye‐Sensitized Solar Cells
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Metal Oxides and Oxysalts as Anode Materials for Li Ion Batteries
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Bonded interactions and the crystal chemistry of minerals: a review
2008
Grand Canonical Monte Carlo Simulation Study of Water Adsorption in Silicalite at 300 K
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Works of R.H. Nada being referenced
An ab initio Hartree–Fock study of the ilmenite-structured MgSiO3
1992
Basis sets for ab initio periodic Hartree?Fock studies of zeolite/adsorbate interactions: He, Ne, and Ar in silica sodalite
1996
A b i n i t i o Hartree–Fock perturbed-cluster treatment of local defects in crystals
1990
An ab-initio Hartree-Fock study of ?-quartz and stishovite
1990
Topological defects at the (001) surface of MgO: energetics and reactivity
1995
An ab-initio Hartree-Fock perturbed-cluster study of neutral defects in LiF
1993
Ab-initio Hartree-Fock perturbed-cluster treatment of local chemisorption
1989
Hartree-Fock perturbed-cluster treatment of local defects in crystals
1994
Pseudopotential periodic hartree-fock study of rutile TiO2
1991
Effect of structure transformation on the stress–strain characteristics of Pb–3wt% Sb and Pb–3wt% Sb–1wt% Sn alloys
2003