Richard Catlow
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British chemist
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Richard Catlowchemistry Degrees
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Inorganic Chemistry
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Chemistry
Why Is Richard Catlow Influential?
(Suggest an Edit or Addition)According to Wikipedia, Sir Charles Richard Arthur Catlow FLSW is a British chemist and professor at University College London and Cardiff University. Previously, he was Director of the Davy-Faraday Research Laboratory , and Wolfson Professor of Natural Philosophy at the Royal Institution. Since 2016, he has served as the foreign secretary of the Royal Society., and since 2021 as President of the InterAcademy Partnership .
Richard Catlow's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Band alignment of rutile and anatase TiO₂. (2013) (1634)
- Potential models for ionic oxides (1985) (951)
- Radiation effects in crystalline ceramics for the immobilization of high-level nuclear waste and plutonium (1998) (784)
- QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis (2003) (690)
- Crystal structure prediction from first principles. (2008) (551)
- Computer simulation of solids (1982) (508)
- Interatomic potentials for SiO2 (1984) (458)
- The role of oxygen vacancies on ceria surfaces in the oxidation of carbon monoxide (1994) (435)
- Oxygen Ion Migration in Perovskite-Type Oxides (1995) (328)
- Identification of single-site gold catalysis in acetylene hydrochlorination (2017) (303)
- Band alignment of rutile and anatase TiO 2 (2013) (303)
- Point Defects in Materials (1988) (294)
- Point defect and electronic properties of uranium dioxide (1977) (289)
- Interionic potentials for alkali halides (1977) (289)
- The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation (1999) (289)
- Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons. (2014) (286)
- Defect studies of doped and undoped barium titanate using computer simulation techniques (1986) (269)
- Defect energetics inα-Al2O3and rutile TiO2 (1982) (269)
- Relative energies of surface and defect states: ab initio calculations for the MgO (001) surface (2000) (268)
- Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. (2014) (256)
- Computer Simulation Studies of Zeolite Structure (1988) (249)
- Defects and diffusion in pyrochlore structured oxides (1998) (249)
- Advances in theory and their application within the field of zeolite chemistry. (2015) (248)
- Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti‐Site Defects (2012) (246)
- Dopant ion radius and ionic conductivity in cerium dioxide (1983) (239)
- Self-consistent interatomic potentials for the simulation of binary and ternary oxides (1994) (238)
- Symmetry-adapted configurational modelling of fractional site occupancy in solids (2007) (235)
- Computer Simulation Studies of Strontium Titanate (1995) (228)
- De novo design of structure-directing agents for the synthesis of microporous solids (1996) (225)
- EXAFS Study of Yttria‐Stabilized Zirconia (1986) (209)
- The stability of fission products in uranium dioxide (1991) (200)
- Defect aggregation in anion-excess fluorites. Dopant monomers and dimers (1982) (197)
- Computer modelling of fluids polymers and solids (1989) (193)
- Ionicity in solids (1983) (187)
- Modelling of structure and reactivity in zeolites (1995) (184)
- Structure and stability of small TiO2 nanoparticles. (2005) (184)
- PTCR Effect in BaTiO3 (1985) (176)
- Modeling of Silicon Substitution in SAPO-5 and SAPO-34 Molecular Sieves (1997) (169)
- A multilateral mechanistic study into asymmetric transfer hydrogenation in water. (2008) (169)
- Modelling nano-clusters and nucleation. (2010) (160)
- Structure and stability of the (001) α-quartz surface (2007) (157)
- Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. (2015) (157)
- Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory (2010) (155)
- Calculations of defect clustering in Fe1-xO (1975) (151)
- Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study (2007) (150)
- Shell model calculations of the energies of formation of point defects in alkaline earth fluorides (1973) (150)
- Study of Surface Segregation of Antimony on SnO2 Surfaces by Computer Simulation Techniques (1999) (145)
- Point defects in ZnO. (2007) (143)
- Predicting the Templating Ability of Organic Additives for the Synthesis of Microporous Materials (1995) (143)
- Evolutionary programming techniques for predicting inorganic crystal structures (1995) (138)
- Computer modelling in inorganic crystallography (1997) (133)
- A structural basis for ionic diffusion in oxide glasses (1991) (128)
- X-ray absorption spectroscopic study of Bronsted, Lewis, and redox centers in cobalt-substituted aluminum phosphate catalysts (1996) (127)
- Shell and breathing shell model calculations for defect formation energies and volumes in magnesium oxide (1976) (126)
- Comparison of the bulk and surface properties of ceria and zirconia by ab initio investigations (1999) (126)
- SAPO-18 Catalysts and Their Broensted Acid Sites (1994) (124)
- The structural properties of the oxygen conducting δ phase of Bi2O3 (1983) (123)
- The calculation of defect parameters in UO2 (1986) (122)
- Molecular dynamics studies of hydrocarbon diffusion in zeolites (1991) (122)
- Computer modelling of solid-state inorganic materials (1990) (122)
- Advances in computational studies of energy materials (2010) (121)
- Direct observations of the dopant environment in fluorites using EXAFS (1984) (121)
- The relaxation of molecular crystal structures using a distributed multipole electrostatic model (1995) (120)
- Lithium Intercalation into Vanadium Pentoxide: a Theoretical Study (1999) (119)
- From CO2 to methanol by hybrid QM/MM embedding (2001) (119)
- A new high-flux chemical and materials crystallography station at the SRS Daresbury. 1. Design, construction and test results. (vol 4, pg 279, 1999) (1997) (118)
- Defect aggregation in anion-excess fluorites II. Clusters containing more than two impurity atoms (1984) (114)
- Bandgap Engineering of Organic Semiconductors for Highly Efficient Photocatalytic Water Splitting (2018) (113)
- Ion transport and interatomic potentials in the alkaline-earth-fluoride crystals (1977) (110)
- Computing the location and energetics of organic molecules in microporous adsorbents and catalysts: a hybrid approach applied to isometric butenes in a model zeolite (1991) (108)
- Computer modelling of barium titanate (1983) (108)
- Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions. (2016) (108)
- Irradiation-induced defects in alkali halide crystals (1980) (108)
- An ab initio Hartree-Fock study of the cubic and tetragonal phases of bulk tungsten trioxide (1996) (107)
- Oxidation states and ionicity (2018) (107)
- Modelling the effect of water on the surface structure and stability of forsterite (2000) (107)
- Quantum Chemical Study of the Mechanism of Partial Oxidation Reactivity in Titanosilicate Catalysts: Active Site Formation, Oxygen Transfer, and Catalyst Deactivation (1999) (106)
- Defect structures and migration mechanisms in oxide pyrochlores (1985) (106)
- An in Situ Energy-Dispersive X-ray Diffraction Study of the Hydrothermal Crystallization of Zeolite A. 1. Influence of Reaction Conditions and Transformation into Sodalite (2001) (105)
- Nitrogen Activation in a Mars–van Krevelen Mechanism for Ammonia Synthesis on Co3Mo3N (2015) (104)
- Siting of AI and bridging hydroxyl groups in ZSM-5: A computer simulation study (1992) (102)
- Defects in LiNbO3—II. Computer simulation (1991) (101)
- Surface oxygen vacancy formation on CeO2 and its role in the oxidation of carbon monoxide (1992) (100)
- Oligomerization and cyclization processes in the nucleation of microporous silicas. (2005) (100)
- Structure and properties of ZnS nanoclusters. (2005) (100)
- Surface Structures and Crystal Morphology of ZnS: Computational Study (2002) (99)
- Periodic ab initio determination of interatomic potentials for alumina (1992) (98)
- Brillouin scattering and theoretical studies of high-temperature disorder in fluorite crystals (1978) (98)
- Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations. (2006) (98)
- Zinc oxide: A case study in contemporary computational solid state chemistry (2008) (97)
- Structures of Zinc Oxide Nanoclusters: As Found by Revolutionary Algorithm Techniques (2008) (95)
- Structural and dynamical studies of δ-Bi2O3 oxide ion conductors: I. The structure of (Bi2O3)1−x(Y2O3)x as a function of x and temperature (1986) (94)
- Computational Modeling Study of Bulk and Surface of Yttria-Stabilized Cubic Zirconia (2009) (94)
- Tandem site and size controlled Pd nanoparticles for the directed hydrogenation of furfural (2017) (94)
- Computational and EXAFS Study of the Nature of the Ti(IV) Active Sites in Mesoporous Titanosilicate Catalysts (1997) (93)
- The basic atomic processes of corrosion I. Electronic conduction in MnO, CoO and NiO (1977) (93)
- Oxygen Diffusion in LaMnO3and LaCoO3Perovskite-Type Oxides: A Molecular Dynamics Study (1996) (93)
- Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination (2015) (93)
- The architecture of catalytically active centers in titanosilicate (TS-1) and related selective-oxidation catalysts (2000) (92)
- Transition Metal Oxide Chemistry: Electronic Structure Study of WO3, ReO3, and NaWO3 (1997) (90)
- Surface energies control the self-organization of oriented In2O3 nanostructures on cubic zirconia. (2010) (89)
- Structure and Stability of Silica Species in SAPO Molecular Sieves (1996) (89)
- Defects and oxide ion migration in the solid oxide fuel cell cathode material LaFeO3 (2016) (88)
- Quantum-chemical studies of alkene chemisorption in chabazite: A comparison of cluster and embedded-cluster models (1998) (88)
- COMPUTATIONAL STUDIES OF PROTONS IN PEROVSKITE-STRUCTURED OXIDES (1995) (87)
- Why Are Polar Surfaces of ZnO Stable (2017) (86)
- Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts (2005) (86)
- Mass Transport in Solids (1983) (86)
- Calculated bulk and surface properties of sulfates (1993) (85)
- Recent developments and perspectives in CdS-based photocatalysts for water splitting (2020) (84)
- A study of cation environment and movement during dehydration and reduction of nickel-exchanged zeolite Y by x-ray absorption and diffraction (1991) (83)
- Molecular dynamics simulations of vitreous silica structures (2004) (81)
- An ab-initio Hartree-Fock perturbed-cluster study of neutral defects in LiF (1993) (80)
- Ab Initio Studies of Silica-Based Clusters. Part II. Structures and Energies of Complex Clusters (1999) (79)
- A computer simulation study of (OH) defects in olivine (1994) (78)
- Transport in doped fluorite oxides (1984) (78)
- Anab initio Hartree–Fock study ofα-MoO3 (1997) (77)
- Computer modeling of nucleation, growth, and templating in hydrothermal synthesis (1998) (77)
- Simulation studies of the structure and energetics of sorbed molecules in high-silica zeolites. 1. Hydrocarbons (1991) (76)
- COMPUTER SIMULATION STUDIES OF TRANSPORT IN SOLIDS (1986) (75)
- Diffusion of Benzene and Propylene in MCM-22 Zeolite. A Molecular Dynamics Study (1999) (75)
- Clustering of glycine molecules in aqueous solution studied by molecular dynamics simulation. (2008) (75)
- An ab-initio Hartree-Fock study of α-quartz and stishovite (1990) (75)
- Theoretical studies of protons in sodium hydroxide (1985) (75)
- Designing a Solid Catalyst for the Selective Low‐Temperature Oxidation of Cyclohexane to Cyclohexanone (1997) (75)
- Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials (2004) (73)
- An embedded cluster study of the formation of water on interstellar dust grains. (2009) (73)
- Molecular dynamics study of the effect of doping and disorder on diffusion in gadolinium zirconate (1998) (73)
- Trapping and solution of fission Xe in UO2.: Part 1. Single gas atoms and solution from underpressurized bubbles (1985) (73)
- An ab initio study of methanol adsorption in zeolites (1993) (73)
- Interatomic potentials for oxides (1988) (72)
- The basic atomic processes of corrosion II. Defect structures and cation transport in transition-metal oxides (1979) (72)
- Atomistic mechanisms of ionic transport in fast-ion conductors (1990) (71)
- Pseudopotential periodic hartree-fock study of rutile TiO2 (1991) (71)
- A new hybrid scheme of computer simulation based on Hades and Monte Carlo: Application to ionic conductivity in Y3+ doped CeO2 (1986) (71)
- Water-like melting behaviour of SiO2 investigated by the molecular dynamics simulation technique (1989) (71)
- Fine structures of zeolite-Linde-L (LTL): surface structures, growth unit and defects. (2004) (71)
- The contribution of vacancy defects to mass transport in alkali halides-an assessment using theoretical calculations of defect energies (1979) (71)
- Identification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol Catalyst (2003) (70)
- Computer modelling studies of defects and valence states in La2CuO4 (1988) (70)
- Experimental and computational study of the gas-sensor behaviour and surface chemistry of the solid-solution Cr2−xTixO3(x≤ 0.5) (2002) (70)
- Advances in Theory and Their Application within the Field of Zeolite Chemistry (2015) (70)
- The Three-Dimensional Structure of the Titanium-Centered Active Site during Steady-State Catalytic Epoxidation of Alkenes (2001) (69)
- Computer simulation of the structure of silica glass (1993) (69)
- Active Nature of Primary Amines during Thermal Decomposition of Nickel Dithiocarbamates to Nickel Sulfide Nanoparticles (2014) (69)
- Computational Evidence of Bubble ZnS Clusters (2003) (69)
- Inorganic crystal structure prediction using simplified potentials and experimental unit cells: application to the polymorphs of titanium dioxide (1993) (68)
- Surface Segregation of Metal Ions in Cerium Dioxide (1994) (67)
- Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds (2014) (67)
- Atomistic Simulation of Defect Structures and Ion Transport in α‐Fe2O3 and α‐Cr2O3 (1988) (66)
- Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides (2018) (66)
- The thermodynamics of characteristic defect parameters (1981) (66)
- Hole localization in [AlO4]0 defects in silica materials. (2005) (65)
- DEFECT EQUILIBRIA IN TRANSITION-METAL OXIDES (1981) (64)
- On the cation distribution of spinels (1988) (64)
- Computer simulations of water interactions with low-coordinated forsterite surface sites: Implications for the origin of water in the inner solar system (2010) (63)
- Oxygen diffusion in UO2, ThO2 and PuO2. A review (1987) (63)
- Generating MnO2 nanoparticles using simulated amorphization and recrystallization. (2005) (63)
- Unique organic-inorganic interactions leading to a structure-directed microporous aluminophosphate crystallization as observed with in situ Raman spectroscopy. (2006) (63)
- Combining X‐ray absorption with X‐ray diffraction for the structural elucidation of catalysts (2000) (63)
- Fission gas diffusion in uranium dioxide (1978) (62)
- Simulating silicate structures and the structural chemistry of pyroxenoids (1982) (62)
- STRUCTURE OF IRON-SUBSTITUTED ZSM-5 (1995) (62)
- The defect structure of anion deficient ZrO2 (1981) (62)
- Computer modelling as a technique in materials chemistry (1994) (62)
- The energetics and structure of the hydrogarnet defect in grossular: A computer simulation study (1994) (61)
- Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations (2011) (61)
- Computer modelling of the defect structure of non-stoichiometric binary transition metal oxides (1990) (61)
- A computer modeling study of defect and dopant states in SnO2 (1990) (61)
- Properties of small TiO2, ZrO2 and HfO2 nanoparticles (2006) (60)
- A comparison of defect energies in MgO using Mott-Littleton and quantum mechanical procedures (1989) (60)
- Structural and dynamical studies of δ-Bi2O3 oxide-ion conductors: II. A structural comparison of (Bi2O3)1−x(M2O3)x for M = Y, Er, and Yb (1987) (59)
- Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N (2018) (59)
- On the structure and coordination of the oxygen-donating species in Ti↑MCM-41/TBHP oxidation catalysts: a density functional theory and EXAFS study (2002) (59)
- Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. (2014) (58)
- Mott–Littleton calculations in solid-state chemistry and physics (1989) (57)
- Synthesis of a Small‐Pore Microporous Material Using a Computationally Designed Template (1997) (57)
- Structure prediction of transition‐metal oxides using energy‐minimization techniques (1984) (57)
- QM investigations on perovskite-structured transition metal oxides: bulk, surfaces and interfaces (1999) (57)
- Bulk and surface properties of metal carbides: implications for catalysis. (2018) (57)
- A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite (2003) (56)
- Structural properties of titanium sites in Ti-ZSM5 (1993) (56)
- The nature of the molybdenum surface in iron molybdate. The active phase in selective methanol oxidation (2014) (56)
- Computer simulation of structures and cohesive properties of micas (1992) (56)
- Computer modelling of silicates (1987) (56)
- Redox behavior of the model catalyst Pd/CeO2-x/Pt(111) (2008) (56)
- Silica condensation reaction: an ab initio study (1998) (55)
- Defect clusters in doped fluorite crystals (1973) (55)
- Limits to doping of wide band gap semiconductors (2013) (55)
- The behaviour of helium in UO2: Solution and migration energies (1990) (55)
- Room temperature methoxylation in zeolites: insight into a key step of the methanol-to-hydrocarbons process. (2016) (54)
- Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide (2009) (54)
- Disorder in TiO2─x (1982) (54)
- Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity. (2017) (54)
- Interactions at the Organic/Inorganic Interface: Molecular Modeling of the Interaction between Diphosphonates and the Surfaces of Barite Crystals (1996) (54)
- The defect properties of anion-excess alkaline-earth fluorides. I. Low defect concentrations (1976) (53)
- Computer simulation of thin film heteroepitaxial ceramic interfaces using a near-coincidence-site lattice theory (1993) (53)
- Microscopic origins of electron and hole stability in ZnO. (2011) (52)
- Electronic structure of the antiferromagnetic B1-structured FeO (2004) (52)
- Lithium insertion into Fe3O4 (1988) (52)
- Mechanisms of silicon incorporation in aluminophosphate molecular sieves (1997) (51)
- Lithium and oxygen adsorption at the β-MnO2 (110) surface (2013) (51)
- The potential of manganese nitride based materials as nitrogen transfer reagents for nitrogen chemical looping (2018) (51)
- Selective diffusion of C8 aromatics in a 10 and 12 MR zeolite. A molecular dynamics study (1998) (50)
- Experimental and computational studies of ZnS nanostructures (2009) (50)
- Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy (2019) (50)
- Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4 nm (2006) (50)
- Restructuring of AuPd Nanoparticles Studied by a Combined XAFS/DRIFTS Approach (2015) (49)
- Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina (2020) (49)
- Experimental verification of a predicted negative thermal expansivity of crystalline zeolites (1993) (49)
- Ab initio quantum mechanical study of the structure and stability of the alkaline earth metal oxides and peroxides (1998) (49)
- Determining the structure of active sites, transition states and intermediates in heterogeneously catalysed reactions. (2002) (49)
- Tailoring Gold Nanoparticle Characteristics and the Impact on Aqueous-Phase Oxidation of Glycerol (2015) (49)
- ZnS bubble clusters with onion-like structures. (2004) (49)
- Surface structure of zinc oxide (1010), using an atomistic, semi-infinite treatment (2002) (49)
- Probing the Role of a Non‐Thermal Plasma (NTP) in the Hybrid NTP Catalytic Oxidation of Methane (2017) (48)
- Ab initio potentials for the calculation of the dynamical and elastic properties of α-quartz (1993) (48)
- Following the crystallization of microporous solids using EDXRD techniques (1997) (48)
- Structure Prediction of Inorganic Nanoparticles with Predefined Architecture using a Genetic Algorithm (2004) (48)
- Density functional theory calculations of adsorption and reactivity of methanol at alumino-silicate Brønsted acid centres (1997) (48)
- Off-center displacements of univalent impurity ions in alkali-halide crystals (1978) (47)
- Structural studies of high-area zeolitic adsorbents and catalysts by a combination of high-resolution X-ray powder diffraction and X-ray absorption spectroscopy (1990) (47)
- Computational study of the structure-directing effect of benzylpyrrolidine and its fluorinated derivatives in the synthesis of the aluminophosphate ALPO-5. (2004) (47)
- Structure prediction of titania phases : Implementation of Darwinian versus Lamarckian concepts in an Evolutionary Algorithm (2009) (47)
- Theory of simulation methods for lattice and defect energy calculations in crystals (1982) (47)
- Directed aqueous-phase reforming of glycerol through tailored platinum nanoparticles (2018) (47)
- A multi-technique approach for probing the evolution of structural properties during crystallization of organic materials from solution. (2007) (46)
- Computer modelling of microporous materials. (2004) (46)
- Aluminum Distribution in Low Si/Al Zeolites: Dehydrated Na-Clinoptilolite (1998) (46)
- Computer modelling of B2O3. I. New interatomic potentials, crystalline phases and predicted polymorphs (1995) (45)
- Compressive straining of bilayer phosphorene leads to extraordinary electron mobility at a new conduction band edge. (2015) (45)
- Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors. (2016) (45)
- Structure prediction of silicate minerals using energy-minimization techniques (1984) (45)
- Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe (2014) (45)
- First-principles investigation of ReO3 and related oxides (1997) (44)
- Löwenstein's rule in zeolite A: A computational study (1992) (44)
- A Hartree-Fock periodic study of bulk ceria (1993) (44)
- Adsorption of As(OH)(3) on the (001) surface of FeS2 pyrite: A quantum-mechanical DFT study (2007) (44)
- Local States in Microporous Silica and Aluminum Silicate Materials. 1. Modeling Structure, Formation, and Transformation of Common Hydrogen Containing Defects (2002) (44)
- Computer simulation study of the defect chemistry of rutile TiO2 (1995) (44)
- Oxygen interstitial structures in close-packed metal oxides (2010) (44)
- Ionicity and Framework Stability of Crystalline Aluminophosphates (2001) (44)
- Generation of Carbenes during Methanol Conversion over Brönsted Acidic Aluminosilicates. A Computational Study (1997) (44)
- Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes (2003) (43)
- A computational study of the effect of Xe concentration on the behaviour of single Xe atoms in UO2 (1995) (43)
- Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction (2005) (43)
- Recent studies using static simulation techniques (1985) (43)
- Crystal electron binding energy and surface work function control of tin dioxide (2014) (43)
- Dehydration of vermiculites and montmorillonites: a time-resolved powder neutron diffraction study (1992) (43)
- Static lattice simulation of structure and transport in superionic conductors (1983) (42)
- Self-trapping holes and excitons in the bulk and on the (100) surfaces of MgO (1991) (42)
- New insights into the structure of supported bimetallic nanocluster catalysts prepared from carbonylated precursors: a combined density functional theory and EXAFS study (2001) (42)
- Synthesis and characterization of a catalytically active nickel silicoaluminophosphate catalyst for the conversion of methanol to ethene (1991) (42)
- A calculation of the Frenkel defect formation energy in silver chloride (1979) (42)
- Screening Divalent Metals for A- and B-Site Dopants in LaFeO3 (2017) (42)
- 2 – Defect Clustering in Nonstoichiometric Oxides (1981) (42)
- The nature of disorder in the superionic state of fluorites (1982) (41)
- Interaction of adsorbed organosilanes with polar zinc oxide surfaces: a molecular dynamics study comparing two models for the metal oxide surface (2004) (41)
- QM/MM modelling of the TS-1 catalyst using HPCx (2006) (41)
- The defect structure of anion excess CaF2 (1983) (41)
- The structure of LaF3– a single‐crystal neutron diffraction study at room temperature (1983) (41)
- Atomistic computer simulations of yttrium iron garnet (YIG) as an approach to materials defect chemistry. I. Intrinsic defects (1993) (41)
- Oxygen adsorption and dissociation on yttria stabilized zirconia surfaces (2012) (40)
- Bubbles and microporous frameworks of silicon carbide. (2009) (40)
- Defects and disorder in crystalline and amorphous solids (1994) (40)
- DFT-D3 Study of Molecular N2 and H2 Activation on Co3Mo3N Surfaces (2016) (40)
- Molecular Dynamics Simulation of Methanolic and Ethanolic Silica-Based Sol-Gel Solutions at Ambient Temperature and Pressure (2002) (40)
- A theoretical study of alkaline-earth cations in crystalline sodium chloride, potassium chloride and potassium bromide (1979) (40)
- Computer modeling study of the lithium ion distribution in quaternary Li-Mn-Fe-O spinels (2000) (39)
- Computational studies of proton migration in perovskite oxides (1995) (39)
- Computer simulation of the monoclinic distortion in silicalite (1990) (39)
- True Structure of Trigonal Bipyramidal SiO4F- Species in Siliceous Zeolites (2001) (39)
- Iridicycle-Catalysed Imine Reduction: An Experimental and Computational Study of the Mechanism. (2015) (39)
- Computational Approaches to Energy Materials (2013) (38)
- Optimised hydrogen production by aqueous phase reforming of glycerol on Pt/Al2O3 (2016) (38)
- LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect (1992) (38)
- Synchrotron-Based Method for the Study of Crystallization: Templated Formation of CoALPO-5 Catalyst (1995) (38)
- The defect properties of anion-excess alkaline-earth fluorides. II. Intermediate and high dopant concentrations (1976) (38)
- Incorporation of growth-inhibiting diphosphonates into steps on the calcite cleavage plane surface (1998) (38)
- Quantum mechanical cluster calculations in solid state studies (1992) (38)
- Molecular properties of the MgO surface (1992) (38)
- Structure and transport in non-stoichiometric β Al2O3 (1982) (38)
- Chiral Recognition Among Tris(diimine)-Metal Complexes. 4. Atomistic Computer Modeling of a Monolayer of [Ru(bpy)3]2+ Intercalated into a Smectite Clay (1995) (37)
- Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters. (2008) (37)
- Ab initio and molecular-mechanics studies of aluminosilicate fragments, and the origin of Lowenstein's rule (1996) (37)
- Application of computer modelling to the mechanisms of synthesis of microporous catalytic materials (1997) (37)
- Proton-containing defects at forsterite {010} tilt grain boundaries and stepped surfaces (2000) (37)
- Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite. (2005) (37)
- Photostimulated reduction processes in a titania hybrid metal-organic framework. (2010) (37)
- Distribution of Cations in FeSbO 4 : A Computer Modeling Study (2004) (36)
- Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. (2014) (36)
- Computational study of the factors controlling enantioselectivity in ruthenium(II) hydrogenation catalysts. (2008) (36)
- On the advantages of the use of the three-element detector system for measuring EDXRD patterns to follow the crystallisation of open-framework structures (2000) (36)
- Cation exchange, dehydration, and calcination in clinoptilolite: In situ X-ray diffraction and computer modeling (2003) (36)
- EXAFS studies of doped-ZrO2 systems (1990) (36)
- Catalytic reaction mechanism of Mn-doped nanoporous aluminophosphates for the aerobic oxidation of hydrocarbons. (2010) (36)
- Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs (2016) (36)
- Structural and transport properties of β″-Al2O3 (1984) (36)
- Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces (2014) (35)
- Computer modelling of B2O3. II: Molecular dynamics simulations of vitreous structures (1995) (35)
- Theoretical and experimental investigations on the morphology of pharmaceutical crystals. (2002) (35)
- Computer modeling of the V2O5/TiO2 Interface (1996) (35)
- Donor and acceptor characteristics of native point defects in GaN (2018) (35)
- Dissociation of O2 on the reduced SnO2 (110) surface (2000) (35)
- Microscopic properties and processes in minerals (1999) (35)
- Molecular Dynamics Simulation of Silica Glass (1989) (35)
- Dynamical response and instability in ceria under lattice expansion (2013) (35)
- Computer Modeling of the Active-Site Configurations within the NO Decomposition Catalyst Cu-ZSM-5 (1997) (35)
- THEORETICAL SIMULATION OF LOCALIZED HOLES IN MGO (1992) (34)
- Construction of nano- and microporous frameworks from octahedral bubble clusters. (2009) (34)
- Structure and dissociation mechanisms of methanol in ZSM-5 zeolite (1989) (34)
- Computer modelling studies of defect structures and migration mechanisms in yttrium aluminium garnet (1991) (34)
- Recent problems and progress in the study of UO2 and mixed UO2–PuO2 (1987) (34)
- Molecular dynamics simulations of n-butane and n-hexane diffusion in silicalite (1995) (34)
- Evidence for a surface gold hydride on a nanostructured gold catalyst. (2016) (34)
- Surface Structure and Crystal Growth of Zeolite Beta C (2002) (34)
- Hydrogen defects in Forsterite: A test case for the embedded cluster method (2002) (34)
- Location of nickel(2+) ions in siliceous mordenite: a computational approach (1990) (34)
- Simulation of the embryonic stage of ZnS formation from aqueous solution. (2005) (34)
- Au-ZSM-5 catalyses the selective oxidation of CH4 to CH3OH and CH3COOH using O2 (2022) (33)
- The thermodynamics of mixed oxide reactor fuels (1977) (33)
- Studies of effects of trivalent impurity ions on the transition to the superionic state of fluorites (1981) (33)
- Solid phases of cyclopentane: combined experimental and simulation study. (2008) (33)
- Elementary Steps in the Formation of Hydrocarbons from Surface Methoxy Groups in HZSM-5 Seen by Synchrotron Infrared Microspectroscopy (2019) (33)
- Catalysis making the world a better place (2016) (32)
- On the nature of iron species in iron substituted aluminophosphates (2002) (32)
- Impact of Nanoparticle–Support Interactions in Co3O4/Al2O3 Catalysts for the Preferential Oxidation of Carbon Monoxide (2019) (32)
- Time-resolved energy-dispersive and conventional EXAFS studies of the interactions of nitrous oxide with supported copper catalyst (1992) (32)
- The nature of the oxidation states of gold on ZnO. (2005) (32)
- Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding (2003) (32)
- Atomistic simulation studies of technologically important oxides (1989) (32)
- Structural and Optical Properties of Mg and Cd Doped ZnO Nanoclusters (2013) (32)
- Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides (2014) (32)
- Structural properties of cadmium oxide and cadmium sulfide clusters in zeolite Y (1993) (32)
- Interionic potentials in ionic solids (1982) (32)
- Computational study of a chiral supramolecular arrangement of organic structure directing molecules for the AFI structure. (2006) (31)
- Relative stabilities of zeolitic aluminosilicates (1988) (31)
- Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates(I): Preactivation of the Mn Sites (2011) (31)
- Energy-minimized hydrogen-atom positions of kaolinite (1991) (31)
- Electrochemical upgrading of biomass-derived 5-hydroxymethylfurfural and furfural over oxygen vacancy-rich NiCoMn-layered double hydroxides nanosheets (2021) (31)
- A theoretical study of the aggregation of alkaline-earth cations in crystalline NaCl, KCl and KBr (1981) (30)
- Hydrogen adsorption on transition metal carbides: a DFT study. (2019) (30)
- Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au-Ag bimetallic nanoclusters (2015) (30)
- An assessment of hydrocarbon species in the methanol-to-hydrocarbon reaction over a ZSM-5 catalyst. (2017) (30)
- A neutron powder diffraction study of the low- and high-temperature structures of Bi12PbO19 (1986) (30)
- A comparison between metal supported c-ZrO2 and CeO2 (2002) (30)
- The pressure dependence of the crystal structure of La2CuO4 (1988) (30)
- A computational study of zeolite beta (1990) (30)
- Hybrid QM/MM Investigations into the Structure and Properties of Oxygen-Donating Species in TS-1 (2008) (30)
- Activation of carbon dioxide over zinc oxide by localised electrons. (2012) (30)
- Structural and electronic properties of NiMn2O4 (1988) (30)
- Electronic structure and magnetic coupling inFeSbO4: A DFT study using hybrid functionals andGGA+Umethods (2006) (30)
- Introductory Lecture Computer modelling as a technique in solid state chemistry (1997) (30)
- Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. (2016) (29)
- Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies (2018) (29)
- Computational studies of the reaction of methanol at aluminosilicate Brønsted acid sites (1996) (29)
- Radiation damage and photochromism in the alkaline earth fluorides (1979) (29)
- Extended defect formation in oxides with the ReO3 structure, I (1982) (29)
- The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach. (2004) (29)
- Advances in Sustainable Catalysis: A Computational Perspective (2019) (29)
- Neutron spectroscopy as a tool in catalytic science. (2017) (29)
- Adsorption of organosilanes at a Zn-terminated ZnO (0001) surface: molecular dynamics study. (2006) (29)
- Molecular dynamics simulation of liquid H2O, MeOH, EtOH, Si(OMe)(4), and Si(OEt)(4), as a function of temperature and pressure (2001) (29)
- Morphological Features and Band Bending at Nonpolar Surfaces of ZnO (2015) (29)
- An EXAFS study of the structure of rubidium polyethyleneoxide salt complexes (1983) (28)
- Adsorption of benzene at the hydroxylated (111) external surface of faujasite (2000) (28)
- Neutron powder diffraction structure and electrical properties of the defect pyrochlores Pb1.5M2O6.5 (M = Nb, Ta) (1988) (28)
- Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment. (2018) (28)
- X-ray powder diffraction study of cation distribution and the Fd3m→P4132 symmetry reduction in Li0.5Fe2.5O4/LiMn2O4 spinel solid solutions (1999) (28)
- Measurement of stress in nickel oxide layers by diffraction of synchrotron radiation (1991) (28)
- Where on Earth has our water come from? (2010) (28)
- Potential energy landscapes for anion Frenkel-pair formation in ceria and india (2011) (28)
- Detection of key transient Cu intermediates in SSZ-13 during NH3-SCR deNOx by modulation excitation IR spectroscopy (2019) (28)
- Comparison of the Adsorption of Ni, Pd, and Pt on the (0001) Surface of α-Alumina (2008) (28)
- On the problem of cluster structure diversity and the value of data mining. (2010) (28)
- Studies of cation dopant sites in metal oxides by EXAFS and computer-simulation techniques (1992) (28)
- Calculations on the energetics of water dissolution in wadsleyite (1996) (28)
- Embedded cluster calculations of metal complex impurity defects: properties of the iron cyanide in NaCl (2000) (27)
- Cation distribution and magnetic ordering in FeSbO4 (2003) (27)
- Theoretical studies of cohesive, electronic and redox properties of uranium dioxide (1978) (27)
- A computational modelling study of oxygen vacancies at LaCoO3 perovskite surfaces. (2006) (27)
- Segregation effects on the properties of (AuAg)₁₄₇. (2014) (27)
- Understanding the Role of Molecular Diffusion and Catalytic Selectivity in Liquid-Phase Beckmann Rearrangement (2017) (27)
- Defect structure and migration in Fe3O4 (1985) (27)
- Ionic mobility in silver chloride (1980) (27)
- Ab initio self-consistent-field molecular orbital calculations on defects associated with radiation damage in alpha quartz (1991) (26)
- Designing templates for the synthesis of microporous solids using de novo molecular design methods (1997) (26)
- trans-Fe(II)(H)2(diphosphine)(diamine) complexes as alternative catalysts for the asymmetric hydrogenation of ketones? A DFT study. (2011) (26)
- A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface. (2017) (26)
- Calculations of Solution Energies of Fission Products in Uranium Dioxide (1989) (26)
- Point-defect calculations on UO2 (1987) (26)
- Calculation of adiabatic barriers for cation diffusion in Li2O and LiCl crystals (1992) (26)
- Following the Formation of γ-Phase Bi2MoO6 Catalyst by in Situ XRD/XAS and Thermogravimetric Techniques (1999) (26)
- A new furnace design for use in combined X-ray absorption and diffraction of catalysis and ceramics studies: formation from carbonate precursors of Cu, Co, Mn spinels for the oxidation of CO and the formation of PLZT, a piezoelectric ceramic (1995) (26)
- Computer modelling of V2O5: surface structures, crystal morphology and ethene sorption (1996) (26)
- Simulating and predicting crystal structures (1993) (26)
- The stability of defects in the ceramic interfaces, MgO/MgO and CeO2/Al2O3 (1995) (26)
- The reactivity of CO2 on the MgO(100) surface. (2013) (26)
- Computer simulation of feldspar structures (1990) (25)
- A calculation of defect Gibbs energies for silver chloride and silver bromide (1987) (25)
- Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals (2006) (25)
- Simulation study of pressure-induced structural changes in La2CuO4 and in La1.83Sr0.17CuO4 (1992) (25)
- Computer simulation of ionically conducting polymers (1995) (25)
- Rational design of a solid acid catalyst for the conversion of methanol to light alkenes: synthesis, structure and performance of DAF-4 (1996) (25)
- Simulation of defect processes: experiences with the self-trapped exciton (1993) (25)
- Understanding the interface between oxides and metals. (2003) (25)
- The H2-hydrogenation of ketones catalysed by ruthenium(II) complexes: A density functional theory study (2007) (25)
- Crystal energy calculations from strontium ions in zeolite A (1984) (25)
- Combined Rietveld-molecular dynamics powder diffraction approach to the location of molecules in porous solids: Application to 1,4-dibromobutane in zeolite Y (1993) (25)
- Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (III): Propagation Mechanism (2011) (24)
- An investigation into the effects of ion incorporation on the electronic structure of silicate fragments via ab initio computational techniques (1995) (24)
- Characterization of zinc oxide nanoparticles encapsulated into zeolite-Y: An in-situ combined X-ray diffraction, XAFS, and SAXS study (2003) (24)
- Thermodynamics of MnO + CoO and MnO + NiO solid solutions (1977) (24)
- On the synthesis and performance of hierarchical nanoporous TS-1 catalysts (2017) (24)
- Structure-directing role of molecules containing benzyl rings in the synthesis of a large-pore aluminophosphate molecular sieve: an experimental and computational study. (2005) (24)
- Platinum Group Metal Adsorption on Clean and Hydroxylated Corundum Surfaces (2009) (24)
- Computational study of the structural and electronic properties of dopant ions in microporous AlPOs. 1. Acid catalytic activity of divalent metal ions (2003) (24)
- Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study. (2016) (24)
- Ammonia mobility in chabazite: insight into the diffusion component of the NH3-SCR process. (2016) (24)
- Exploration of multiple energy landscapes for zirconia nanoclusters. (2010) (24)
- Quantum-mechanical cluster calculations and the Mott–Littleton methodology (1989) (24)
- Structure predictions in inorganic solids (1992) (24)
- Interaction of acetonitrile with cobalt-containing aluminophosphates: An X-ray absorption investigation (1997) (24)
- Hydrogenation of CO on a silica surface: an embedded cluster approach. (2008) (24)
- Synthesis and X-ray structures of cyclometalated iridium complexes including the hydrides. (2013) (23)
- A molecular dynamics simulation study of the superionic conductor lithium nitride. II (1984) (23)
- The Extremely High Specificity of N-Methyldicyclohexylamine for the Production of the Large-Pore Microporous AFI Material (2003) (23)
- An in Situ Microcrystal X-ray Diffraction Study of the Synthetic Aluminophosphate Zeotypes DAF-1 and CoAPSO-44 (1999) (23)
- Computational studies of solid oxidation catalysts (1990) (23)
- Investigating the Effect of NO on the Capture of CO2 Using Superbase Ionic Liquids for Flue Gas Applications (2019) (23)
- Modelling of Pd and Pt supported on the {111} and {011} surfaces of cubic-ZrO2 (2001) (23)
- Computational study of carbonyl sulphide formation on model interstellar dust grains (2010) (23)
- Water-Induced Formation of Cobalt-Support Compounds under Simulated High Conversion Fischer–Tropsch Environment (2019) (23)
- LETTER TO THE EDITOR: The structure and energies of peroxy bipolarons in ? (1998) (23)
- Study of Sc2O3-doped ceria by anelastic relaxation (1983) (23)
- Combined experimental and computational modelling studies of the solubility of nickel in strontium titanate (2009) (23)
- Computer Simulation Studies of Silicates (1986) (23)
- Computer Modelling of Sorbates and Templates in Microporous Materials (1994) (23)
- Clinoptilolite–heulandite polymorphism: structural features from computer simulation (2000) (23)
- Electron and hole stability in GaN and ZnO (2011) (22)
- Stability and Structures of Aluminosilicate Clusters (2011) (22)
- Diffusion of octane in silicalite: A molecular dynamics study (1999) (22)
- Brillouin-scattering and computer-simulation studies of fast-ion conductors: a review (1990) (22)
- Formation of heteroatom active sites in zeolites by hydrolysis and inversion. (2006) (22)
- The anion disorder in the perovskite fluoride KCaF3 (2005) (22)
- Modeling the Nucleation of Zeolite A (2013) (22)
- Theoretical investigations of the electronic properties of vanadium oxides. 1. Pseudopotential periodic Hartree-Fock study of vanadium pentoxide crystal lattice (1993) (22)
- The behaviour of single atoms of molybdenum in urania (1997) (22)
- Trapping and solution of fission Xe in UO2: Part 2. Solution from small overpressurized bubbles (1985) (22)
- The conformation of apamin (1986) (22)
- Space group symmetry and Al-O-P bond angles in AlPO4-5 (vol 6, pg 1837, 1996) (1997) (22)
- The cubo-octahedral cluster in the fluorite-type lattice: A theoretical approach (1984) (22)
- Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces (2004) (21)
- New insights into the enantioselectivity in the hydrogenation of prochiral ketones. (2007) (21)
- Oxygen incorporation in the alkaline earth fluorides (1977) (21)
- A computational investigation into the effect of extra framework cations on the structural composition of heulandite-type zeolites (1998) (21)
- Site preference and binding of iodine and caesium in uranium dioxide (1992) (21)
- Applications of Synchrotron Radiation (1990) (21)
- A theoretical study of lithium intercalation into V6O13—a combined classical, quantum mechanical approach (2001) (21)
- Towards an understanding of the oxidation state of cobalt and manganese ions in framework substituted microporous aluminophosphate redox catalysts: An electron paramagnetic resonance and X-ray absorption spectroscopy investigation. (2005) (21)
- The defect structure of strontium chloride. I. Intrinsic and lightly doped crystals (1981) (21)
- Adsorption of Water on Yttria-Stabilized Zirconia (2015) (21)
- Molecular Dynamics of C7 Hydrocarbon Diffusion in ITQ-2. The Benefit of Zeolite Structures Containing Accessible Pockets (2000) (21)
- Modeling the Polymerization of Aluminosilicate Clusters (2012) (21)
- Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations (2020) (21)
- The Local Structure of Tetrahedral Co(III): A Detailed Crystal Structure Investigation of K5CoIIIW12O40·20H2O (2000) (21)
- Combined in situ XAFS/DRIFTS Studies of the Evolution of Nanoparticle Structures from Molecular Precursors. (2017) (21)
- Molecular dynamics simulations of longer n-alkanes in silicalite: a comparison of framework and hydrocarbon models. (2013) (21)
- Molecular dynamics simulations of longer n-alkanes in silicalite: state-of-the-art models achieving close agreement with experiment. (2015) (21)
- REVIEW ARTICLE: Models of image contrast in scanning force microscopy on insulators (1999) (21)
- Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations (2011) (20)
- Prediction on the existence and chemical stability of cuprous fluoride (2012) (20)
- Bulk and Surface Simulation Studies of La1-xCaxMnO3 (2006) (20)
- Molecular dynamics simulation of temperature-induced structural changes in cristobalite, coesite and amorphous silica (2008) (20)
- Nitrogen transfer properties in tantalum nitride based materials (2017) (20)
- A furnace design for use in combined X-ray absorption and diffraction up to a temperature of 1200°C: Study of cordierite ceramic formation using fluorescence QEXAFS/XRD (1995) (20)
- X-ray absorption near-edge studies of BaBiO3, BaBi1-xPbxO3 and Ba1-xKxBiO3 systems (1993) (20)
- New trends in materials chemistry (1997) (20)
- Elastic and coulombic contributions to real-space hole pairing in doped La2CuO4 (1991) (20)
- A computer modeling study of redox processes on the FeSbO4 (100) surface (2007) (19)
- Structural and dynamical studies of delta-Bi/sub 2/O/sub 3/ oxide ion conductors. IV. An EXAFS investigation of (Bi/sub 2/O/sub 3/)/sub 1-x/(M/sub 2/O/sub 3/)/sub x/ for M = 7, Er, and Yb (1987) (19)
- Electronic state and three-dimensional structure of Mn(III) active sites in manganese-containing aluminophosphate molecular sieve catalysts for the oxyfunctionalisation of alkanes. (2002) (19)
- Modelling oxide thin films (2002) (19)
- Ab initio calculation of the voltage profile for LiC6 (2003) (19)
- Effect of Organic Templates on the Kinetics and Crystallization of Microporous Metal-Substituted Aluminophosphates (2007) (19)
- Structure of templated microcrystalline DAF-5† (Co0.28Al0.72PO4C10H20N2) determined by synchrotron-based diffraction methods (1998) (19)
- Transformation of hydroxyl nests in microporous aluminosilicates upon annealing (2004) (19)
- Computational Study of the Structural and Electronic Properties of Dopant Ions in Microporous AlPOs. 2. Redox Catalytic Activity of Trivalent Transition Metal Ions (2003) (19)
- Non-stoichiometry and dielectric properties (1978) (19)
- The specific heat anomaly in crystalline UO2 (1980) (19)
- Atomistic computer modeling of [Ru(bpy)3]2+ and [Ru(phen)3]2+ intercalated into low charged smectites† (1999) (19)
- Adsorption of formate species on Cu(h,k,l) low index surfaces (2016) (19)
- Heterogeneous Trimetallic Nanoparticles as Catalysts (2022) (19)
- The effects of three-body interactions on crystal properties and defect energies in silver halides (1989) (19)
- Interstitial defects in irradiated alkali halides (1975) (19)
- Introducing k-point parallelism into VASP (2012) (19)
- Silica grain catalysis of methanol formation (2007) (19)
- The effect of cation coordination on the properties of oxygen vacancies in FeSbO4 (2006) (19)
- Recent Computational Studies in Solid State Chemistry (1993) (18)
- Nonstoichiometry and Weyl fermionic behavior in TaAs (2016) (18)
- Voltage Profile, Structural Prediction, and Electronic Calculations for MgxMo6S8 (2003) (18)
- New Light on the Structure of Aluminosilicate Catalysts (1988) (18)
- Following the formation of nanometer-sized clusters by time-resolved SAXS and EXAFS techniques. (2003) (18)
- Computer simulation study of pressure-induced structural changes in YBa2Cu4O8 (1992) (18)
- Molecular dynamics simulation of polymorphic and polyamorphic transitions in tetrahedral network glasses: BeF2 and GeO2 (2007) (18)
- Microscopic origin of the optical processes in blue sapphire. (2013) (18)
- Oxygen ion migration in orthorhombic LaMnO3−δ (2003) (18)
- The effects of MTG catalysis on methanol mobility in ZSM-5 (2018) (18)
- The effects of MTG catalysis on methanol mobility in ZSM-5 (2018) (18)
- Computer simulation studies of defects and valence states in Ba1−xKxBiO3 (1991) (18)
- Atomistic simulation studies of LiK off-centre defects in KTaO3. I. Isolated defects (1994) (18)
- Room temperature methoxylation in zeolite H-ZSM-5: an operando DRIFTS/mass spectrometric study. (2018) (18)
- Defect structures in the silver halides (2008) (18)
- The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study (2013) (18)
- Oxygen diffusion in grossular and some geological implications (1995) (18)
- In situ studies of the dehydration of zeolitic catalysts by time-resolved energy-dispersive x-ray absorption spectroscopy (1990) (17)
- Neutron diffraction studies of anion excess fluorites (1983) (17)
- Structure prediction of crystals, surfaces and nanoparticles (2020) (17)
- Electronic excitation energies of ZniSi nanoparticles (2006) (17)
- Industrial Applications of Simulation Studies in Solid State Chemistry (1989) (17)
- A computational study of the role of F− ions in the octadecasil structure (1997) (17)
- Modeling Localized Defects in Ionic Materials Using Mott‐Littleton and Embedded Quantum Cluster Methodology (1990) (17)
- An ab initio Hartree–Fock study of the ilmenite-structured MgSiO3 (1992) (17)
- Rigid-ion potentials for SrF2, CaF2 and GdF3 (1989) (17)
- Computer simulation of alkali metal trapped hole defects in alkaline earth oxides (1988) (17)
- Atomistic modeling of silica based sol-gel processes (1997) (17)
- Crystal morphology and surface structures of orthorhombic MgSiO3 perovskite (2005) (17)
- Energy of migration of monovalent ions in NaCl: An experimental and theoretical study (1977) (17)
- In-depth characterisation of metal-support compounds in spent Co/SiO2 Fischer-Tropsch model catalysts (2020) (17)
- Interaction of Methane with a [Li]0 Center on MgO(100): HF, Post-HF, and DFT Cluster Model Studies (1997) (17)
- Diffusion of isobutane in silicalite: a neutron spin-echo and molecular dynamics simulation study (2015) (17)
- Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design. (2016) (17)
- Non-empirical quantum-chemical calculations on ZSM-5 zeolites. I. Brønsted acid sites (1988) (17)
- Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study. (2018) (17)
- Are glycine cyclic dimers stable in aqueous solution (2011) (17)
- Quantum Mechanical Study of Ti/MgCl2-Supported Ziegler-Natta Catalysts (1995) (17)
- Calculated cell discharge curve for lithium batteries with a V2O5 cathode (2000) (16)
- GRAND CANONICAL MONTE CARLO INVESTIGATION OF WATER ADSORPTION IN HEULANDITE-TYPE ZEOLITES (1998) (16)
- Anab InitioHartree–Fock Study of the Energies of Mixing of MnO–NiO, MgO–MnO, and CaO–MnO Solid Solutions☆ (1998) (16)
- Modern Developments in Catalysis (2016) (16)
- Electrical conductivity and extended x-ray absorption fine structure studies of SrFe1-xNbxO3 and BaFe1-xNbxO3 systems (1997) (16)
- Geometry and charge distribution of H centres in the fluorite structure (1981) (16)
- Structures of Quaternary Ru and Sb Oxides by Computer Simulation (1995) (16)
- Computer-Simulation Study of the Orthorhombic−Hexagonal Phase Change in Lanthanide Manganates (LnMnO3) (2003) (16)
- An EXAFS study of dopant substitution in LiNbO3 and LiTaO3 (1991) (16)
- Hole-pairing mechanisms in La2CuO4 (1988) (16)
- The determination of the defect states in undoped superconducting La2CuO4 by computer simulation techniques (1990) (16)
- DEFECT CENTERS IN MICROPOROUS ALUMINUM SILICATE MATERIALS (1998) (16)
- Influence of the Intermolecular Interactions on the Mobility of Heptane in the Supercages of MCM-22 Zeolite. A Molecular Dynamics Study (2002) (16)
- Aerobic Oxidation of Hydrocarbons Catalyzed by Mn-Doped Nanoporous Aluminophosphates (II): Hydroperoxide Decomposition (2011) (16)
- Theoretical studies of off-centre Sc3+ impurities in CeO2 (1989) (16)
- Computational Investigation into the Origins of Lewis Acidity in Zeolites (2000) (16)
- Development of interatomic potentials for supported nanoparticles: the Cu/ZnO case (2017) (16)
- Defect structure and ionic conductivity in lithium nitride (1981) (15)
- Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory (2015) (15)
- Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3 (2015) (15)
- A computational study of the adsorption of the isomers of butanol on silicalite and H-ZSM-5 (1994) (15)
- DFT-D3 study of H2 and N2 chemisorption over cobalt promoted Ta3N5-(100), (010) and (001) surfaces. (2017) (15)
- Ab-initio simulations of magnetic iron sulphides (2005) (15)
- Ion Distribution Functions for Complex Solids and Their Application to the Conductivity of Glasses (1978) (15)
- Interatomic Potentials for Micas (1990) (15)
- Determining the environment of transition metal ions in zeolitic catalysts: A combined computational and synchrotron-based study of nickel ions in zeolite-Y (1991) (15)
- Simulation studies of reactive molecules in zeolites (1989) (15)
- Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces (2000) (15)
- The relationship between experimental and calculated point defect energies (1981) (15)
- Brillouin scattering and the extent of disorder in fluorite crystals at high temperatures (1977) (15)
- Determination of acoustic phonon dispersion curves in layer silicates by inelastic neutron scattering and computer simulation techniques (1993) (15)
- Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. (2019) (14)
- Computer simulation of Fe-ZSM5 — comparison to EXAFS studies (1995) (14)
- Effects of rare-earth dopants on transition to the superionic state of fluorites (1979) (14)
- The electronic structure of divalent transition metal oxides (1978) (14)
- Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5. (2019) (14)
- The mechanism of propene oxidation to acrolein on iron antimony oxide (2008) (14)
- Investigation of ZSM-5 catalysts for dimethylether conversion using inelastic neutron scattering (2019) (14)
- Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces. (2020) (14)
- The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides. (2018) (14)
- Heteroatom-Substituted Microporous AFI and ATS Structured Materials for Hydrocarbon Trap: An Insight into the Aluminophosphate Framework−Toluene Interaction (2008) (14)
- Acid and redox properties of Co-substituted aluminium phosphates (2001) (14)
- Two million hours of science. (2008) (14)
- A molecular dynamics simulation of the temperature dependence of the diffusion of methane in silicalite (1992) (14)
- Ab initio studies of non-bonded hydrocarbon potentials (1975) (14)
- Effect of defect clustering on the high-pressure behaviour of wüstite. High-pressure X-ray diffraction and lattice energy simulations (2000) (14)
- Computer-modelling studies on MgCl2-supported Ziegler–Natta catalysts (1993) (14)
- Water-related defects and oxygen diffusion in albite: a computer simulation study (1996) (14)
- In situ study of the formation of CdS nanoparticles by small-angle X-ray scattering (2003) (14)
- A density functional study of Ti/MgCl2-supported Ziegler–Natta catalysts (1999) (13)
- A computational study of the F--F- interionic potential (1972) (13)
- The charge state of Xe in UO2 (1989) (13)
- Active site configurations within the NO decomposition catalyst,Cu-ZSM-5; the role of framework aluminium (1997) (13)
- A New High-Flux Chemical and Materials Crystallography Station at the SRS Daresbury. 1. Design, Construction and Test Results. (1997) (13)
- Pd local structure and size correlations to the activity of Pd/TiO2 for photocatalytic reforming of methanol. (2019) (13)
- Zirconium dioxide topological surfaces with low coordination sites (2011) (13)
- Solid catalysts studied under operating conditions (1995) (13)
- A new model for the self-trapped exciton in alkali halides (1991) (13)
- Development of a new force field for open shell ions:application to modelling of LaMnO3 (2000) (13)
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- Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM (2017) (13)
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- Modeling of Structures and Reactivity of Solid Catalysts (2008) (0)
- fluorinated dbdm as structure directing agent for the synthesis of ALPO and SAPO-5. Effect of fluorine (2005) (0)
- Density Functional Theory calculations of the adsorption of chlorine at perfect and defective silver (111) surfaces (2004) (0)
- Brillouin-Scattering and Computer-Simulated Studies of Fast-Ion Conductors: A Review (1990) (0)
- Modeling hydrocarbon oxidation mechanisms catalyzed by microporous materials (2018) (0)
- Carbene-like Reactivity of Methoxy Groups in a Single Crystal SAPO 34 MTO Catalyst (2022) (0)
- The energetics of ordering and formation of extended defect structures (2008) (0)
- Computer Modelling in Solid‐State Chemistry (2009) (0)
- Oxidation states and ionicity 1 2 (2018) (0)
- Computational study of the template effect of benzylpirrolidine and its fluorinated derivatives in the synthesis of AlPO-5 (2004) (0)
- Application of two dimensional periodic molecular dynamics to interfaces. (1997) (0)
- Computer Modelling of Superionics (1989) (0)
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