Electrochemistry of zeolite-encapsulated complexes: new observations
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August 1998 |
Selective air oxidation of light alkanes catalyzed by activated metalloporphyrins - the search for a suprabiotic system
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November 1990 |
A b i n i t i o relativistic effective potentials with spin–orbit operators. IV. Cs through Rn
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November 1990 |
Cu2+-phthalocyanine and Co2+-perfluorophthalocyanine incorporated inside Y faujasite and mesoporous MCM-41 as heterogeneous catalysts for the oxidation of cyclohexane
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May 1999 |
Biocompatible catalysis. Enzymic reduction of metalloporphyrin catalysts in phospholipid bilayers
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October 1990 |
Cyclohexane oxidation with tertiary-butylhydroperoxide catalyzed by iron-phthalocyanines homogeneously and occluded in Y zeolite
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December 1996 |
A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems
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October 2009 |
Rhodium supported in basic zeolite Y: A selective and stable catalyst for CO hydrogenation
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January 1991 |
Ruthenium complexes with non-innocent ligands: Electron distribution and implications for catalysis
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February 2010 |
Encapsulated Schiff base nickel complex in zeolite Y: Correlation between catalytic activities and extent of distortion supported by experimental and DFT studies
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June 2017 |
On the Generality of Molecular Volcano Plots
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February 2018 |
Prediction of Organic Reaction Outcomes Using Machine Learning
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April 2017 |
Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning
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January 2019 |
Insight into the reactivity difference of two iron phthalocyanine catalysts in chromogenic reaction: DFT theoretical study
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October 2017 |
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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January 1985 |
DFT stimulation and experimental insights of chiral Cu(ii)–salen scaffold within the pocket of MWW-zeolite and its catalytic study
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January 2023 |
Predicting electronic structure properties of transition metal complexes with neural networks
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January 2017 |
Combining quantum mechanics and interatomic potential functions inab initio studies of extended systems
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January 2000 |
Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites
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April 2016 |
Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites
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August 2018 |
Direct conversion of methane to methanol
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September 1997 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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July 2007 |
Metallosalen complexes immobilized in zeolite NaX as catalysts of aerobic oxidation of cyclooctane
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January 2006 |
Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network
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February 2018 |
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
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May 2004 |
A DSC study of intrazeolite copper(ii) phthalocyanine formation
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Journal of Inclusion Phenomena and Molecular Recognition in Chemistry, Vol. 14, Issue 2
https://doi.org/10.1007/BF01029664
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June 1992 |
The preparation and characterization of Rh(III) SALEN complexes encapsulated in zeolites X and Y
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November 1990 |
Dreams, False Starts, Dead Ends, and Redemption: A Chronicle of the Evolution of a Chemoinformatic Workflow for the Optimization of Enantioselective Catalysts
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April 2021 |
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts
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January 2021 |
Spectroscopic investigation and catalytic activity of copper(II) phthalocyanine encapsulated in zeolite Y
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June 2000 |
Predicting reaction performance in C–N cross-coupling using machine learning
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February 2018 |
Catalysis by Metal Organic Frameworks: Perspective and Suggestions for Future Research
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January 2019 |
Host (Nano Cage NaY)/Guest Mn(II), Co(II), Ni(II) and Cu(II) Complexes of N,N-Bis(3,5-Di-Tert-Butylsalicyidene)-2,2-Dimethyle-1,3-Diaminopropane: Synthesis and Catalyst Activity
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April 2010 |
QM/MM Study of the Reactivity of Zeolite Bound Methoxy and Carbene Groups
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July 2021 |
Gaussian Process Regression for Materials and Molecules
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August 2021 |
Zeolite-encapsulated copper (X2-salen) complexes
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March 1998 |
Trends in computational molecular catalyst design
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January 2021 |
Mechanistic Studies on the Hydroxylation of Methane by Methane Monooxygenase
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June 2003 |
Oxyhalogenation of Aromatics over Copper Phthalocyanines Encapsulated in Zeolites
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January 1997 |
First report on highly efficient alkene hydrogenation catalysed by Ni(salen) complex encapsulated in zeolite
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September 1994 |
Internal Catalytic Effect of Bulky NHC Ligands in Suzuki–Miyaura Cross-Coupling Reaction
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August 2013 |
Styrene oxidation by manganese Schiff base complexes in zeolite structures
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October 2006 |
Theoretical Studies of the Zeolite-Y Encapsulated Chlorine-Substituted Copper(II)phthalocyanine Complex on the Formation Glycidol from Allyl Alcohol
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August 2018 |
Phthalocyanine Metal Complexes in Catalysis
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June 2013 |
Zeolite encapsulated Cu(II)-salen complexes for the catalytic degradation of dyes in a neutral condition
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September 2022 |
QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y
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January 2021 |
Computational study of ethanethiol conversion reactions catalyzed by acidic zeolites
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May 2018 |
Methanol loading dependent methoxylation in zeolite H-ZSM-5
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January 2020 |
Zeolite encapsulated Pd(salen), a selective hydrogenation catalyst
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January 1991 |
Shape selectivity in hydrocarbon oxidations using zeolite encapsulated iron phthalocyanine catalysts
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January 1986 |
Zeolite encapsulated cobalt(II) and copper(II) perfluorophthalocyanines. Synthesis and characterization
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January 1994 |
Application of differential scanning calorimetry in the study of intrazeolite metallophthalocyanines
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October 1990 |
Zeolite-encapsulated M(Co,Fe,Mn)(SALEN) complexes modified glassy carbon electrodes and their application in oxygen reduction
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May 2010 |
Selective olefin oxidation with cobalt phthalocyanine encapsulated in Y-zeolite
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July 1994 |
Molecular models of site-isolated cobalt, rhodium, and iridium catalysts supported on zeolites: Ligand bond dissociation energies
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December 2015 |
Machine Learning for Chemical Reactions
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June 2021 |
Machine learning for metallurgy V: A neural-network potential for zirconium
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June 2022 |
Incorporation of homogeneous organometallic catalysts into metal–organic frameworks for advanced heterogenization: a review
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January 2021 |
Ni-N4 sites in a single-atom Ni catalyst on N-doped carbon for hydrogen production from formic acid
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October 2021 |
Reactivity of polyhalogenated and zeolite-encapsulated metalloporphyrins in oxidation with dioxygen
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June 1996 |
Ship-in-a-bottle synthesis, characterization and catalytic oxidation of styrene by host (nanopores of zeolite-Y)/guest ([bis(2-hydroxyanil)acetylacetonato manganese(III)]) nanocomposite materials (HGNM)
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October 2006 |
Characterization of NaY-entrapped hexadecacarbonylhexarhodium cluster by FTIR and EXAFS spectroscopies and the catalytic behavior in carbon-13 monoxide isotopic exchange reaction
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June 1990 |
Copper (II) phthalocyanines immobilized on alumina and encapsulated inside zeolite-X and their applications in photocatalytic degradation of cyanide: A comparative study
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May 2008 |
Synthesis and Catalytic Capability of Zeolite-Encapsulated Iron and Manganese Tetramethylporphine Complexes
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November 1990 |
Highly efficient heterogeneous catalysts for phenol oxidation: Binuclear pyrrolyl-azine metal complexes encapsulated in NaY zeolite
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June 2016 |
Oxidation of cyclohexane over copper phthalocyanines encapsulated in zeolites
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October 1997 |
Holistic prediction of enantioselectivity in asymmetric catalysis
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July 2019 |
Ship-in-Bottle synthesis of Pt9-Pt15 carbonyl clusters inside NaY and NaX zeolites, in-situ FTIR and EXAFS characterization and the catalytic behaviors in13CO exchange reaction and NO reduction by CO
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January 1992 |
Retooling Asymmetric Conjugate Additions for Sterically Demanding Substrates with an Iterative Data-Driven Approach
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June 2019 |
Iridium Clusters in NaX Zeolite Cages: Synthesis, Characterization, and Selective Catalysis of CO Hydrogenation
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August 1993 |
Revisiting formic acid decomposition on metallic powder catalysts: Exploding the HCOOH decomposition volcano curve
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August 2016 |
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
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March 1972 |
Tuning a P450 Enzyme for Methane Oxidation
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March 2011 |
Host (nanodimensional pores of zeolite Y)–guest (tetraaza[14]annulene nickel(II) complexes, [Ni(Me4R2Bzo[14]tetraeneN4)]) nanocomposite materials: Ship-in-a-bottle synthesis, characterization and liquid phase oxidation of phenol with hydrogen peroxide
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June 2006 |
Machine learning meets volcano plots: computational discovery of cross-coupling catalysts
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January 2018 |
Propane Aromatization over HZSM‐5 and Ga/HZSM‐5 Catalysts
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February 2008 |
Spectroscopic insights into the nature of active sites in iron–nitrogen–carbon electrocatalysts for oxygen reduction in acid
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November 2016 |
Effect of substituents on the Mn(III)Salen catalyzed oxidation of styrene
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journal
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June 2001 |
Zeolite-Y entrapped metallo-pyrazolone complexes as heterogeneous catalysts: Synthesis, catalytic aptitude and computational investigation
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journal
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May 2018 |
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
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journal
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August 2015 |
Adsorption of NH 3 and H 2 O in Acidic Chabazite. Comparison of ONIOM Approach with Periodic Calculations
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March 2005 |
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
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December 2006 |
The application of QM/MM simulations in heterogeneous catalysis
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January 2023 |
QM/MM studies of enzymes
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April 2007 |
Iron phthalocyanine supported on silica or encapsulated inside zeolite Y as solid photocatalysts for the degradation of phenols and sulfur heterocycles
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April 2005 |
Catalytic and electrocatalytic properties of intrazeolitically prepared iron phthalocyanine
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February 1999 |
Zeolite-encapsulated Mn(II) complexes as catalysts for selective alkene oxidation
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June 1994 |
Design of a stable, selective catalyst for CO hydrogenation: Osmium in basic Y Zeolite
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June 1991 |
Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies
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May 2019 |
Selective formation of lower alkenes and alcohols in CO + H2 reaction catalysed on NaY zeolite-encapsulated Rh6 and RhFe bimetallic cluster-derived catalysts
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January 1988 |
Unravelling Enzymatic Features in a Supramolecular Iridium Catalyst by Computational Calculations
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August 2022 |
Tuning of Catalytic Property Controlled by the Molecular Dimension of Palladium–Schiff Base Complexes Encapsulated in Zeolite Y
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October 2017 |
Electrochemistry of zeolite-encapsulated complexes
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February 1993 |
A cobalt oxygen carrier in zeolite Y. A molecular "ship in a bottle"
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December 1986 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
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January 1971 |
Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning
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February 2021 |
Olefin oxidation by zeolite-encapsulated Mn(salen)+ complexes under ambient conditions
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April 1990 |
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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January 1980 |
Improvement of the preparation method of “ship-in-the-bottle” type 12-molybdophosphoric acid encaged Y-type zeolite catalysts
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QM/MM Methods for Biomolecular Systems
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January 2009 |
Ensemble and ligand effects in selective alkane hydrogenolysis catalysed on well characterised RhIr and RhFe bimetallic clusters inside NaY zeolite
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January 1989 |
Faujasite-type zeolites modified with iron perfluorophthalocyanines: Synthesis and characterization
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February 1994 |
Single-Site Zeolite-Anchored Organoiridium Carbonyl Complexes: Characterization of Structure and Reactivity by Spectroscopy and Computational Chemistry
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July 2015 |
A novel ‘build-bottle-around-ship’ method to encapsulate metalloporphyrins in zeolite-Y. An efficient biomimetic catalyst
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January 1998 |
Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar
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March 1985 |
Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis
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Encapsulation, Stabilization, and Catalytic Properties of Flexible Metal Porphyrin Complexes in MCM-41 with Minimal Electronic Perturbation by the Environment
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May 1998 |
Selective hydroformylation of ethene and propene catalysed on nay zeolite-entrapped Rh6 and bimetallic RhFe clusters and their structural characterization by extended x-ray absorption fine structure and fourier transform infrared spectroscopy
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May 1989 |
Turnover rates on complex heterogeneous catalysts
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September 2018 |
Characterization of zeolite-encapsulated iron phthalocyanines and butadiene hydrogenation catalyzed by their electron donor-acceptor complexes with sodium
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Zeolite-included phthalocyanines: Synthesis, characterization and catalysis in ox-red reactions
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Halogen substituent effects on the catalytic activity of iron porphyrin complexes for selective air-oxidation of alkanes in the liquid phase
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Unraveling Thermal Transport Correlated with Atomistic Structures in Amorphous Gallium Oxide via Machine Learning Combined with Experiments
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Oxidations catalyzed by zeolite ship-in-a-bottle complexes
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A Theory of the Catalytic Surface
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Cyclohexane oxidation catalyzed by zeolite encapsulatedruthenium perfluorophthalocyanines
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Density‐functional thermochemistry. III. The role of exact exchange
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Redox Non-Innocent Ligands: Versatile New Tools to Control Catalytic Reactions
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Generalized gradient approximation for the exchange-correlation hole of a many-electron system
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Predictive and mechanistic multivariate linear regression models for reaction development
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Catalysts with single metal atoms for the hydrogen production from formic acid
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February 2021 |
The influence of polarization functions on molecular orbital hydrogenation energies
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Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
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The encapsulation of Rh(III) phthalocyanines in zeolites X and Y
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Journal of Inclusion Phenomena and Molecular Recognition in Chemistry, Vol. 10, Issue 1
https://doi.org/10.1007/BF01041647
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High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions
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Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials
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January 2023 |
Acid strength and solvation in catalysis by MFI zeolites and effects of the identity, concentration and location of framework heteroatoms
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April 2014 |
Study on the structure, stability and propene oxidation capability of faujasite-encaged cobalt chelate complexes
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April 1984 |
Oxidation of alkanes catalyzed by zeolite-encapsulated perfluorinated ruthenium phthalocyanines.
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On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events
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March 2020 |
Ship-in-Bottle Synthesis of [Pt 15 (CO) 30 ] 2 - Encapsulated in Ordered Hexagonal Mesoporous Channels of FSM-16 and Their Effective Catalysis in Water-Gas Shift Reaction
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January 1996 |
Formation of Chini type Pt-Co complexes in basic zeolites
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Electronic Descriptor of Single Metal-Oxo Species on Phthalocyanine- and Porphyrin-Functionalized Graphene toward Methane Activation Process
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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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November 2006 |
Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework
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October 2019 |
Zeolite-encapsulated manganese(III)salen complexes
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Thermal Hydroquinone Oxidation on Co/N-doped Carbon Proceeds by a Band-Mediated Electrochemical Mechanism
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Theoretical insights into photocatalytic CO2 reduction on Palladium phthalocyanine
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An efficient mimic of cytochrome P-450 from a zeolite-encaged iron complex in a polymer membrane
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Zeolite included Fe(II)Phthalocyanine
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Predicting and optimizing asymmetric catalyst performance using the principles of experimental design and steric parameters
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A priori control of zeolite phase competition and intergrowth with high-throughput simulations
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Recent Developments in Enantioselective Transition Metal Catalysis Featuring Attractive Noncovalent Interactions between Ligand and Substrate
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August 2020 |
Quantifying the Limits of Methane Activation in Cu-exchanged Zeolites using Reactive and Interpretable Machine Learning based Potentials
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Probing Substrate Scope with Molecular Volcanoes
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September 2020 |
Learning local equivariant representations for large-scale atomistic dynamics
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Atomically Dispersed Co and Cu on N-Doped Carbon for Reactions Involving C–H Activation
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March 2018 |
Synthesis of NaX Zeolites with Metallophthalocyanines
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Turnover Rates in Heterogeneous Catalysis
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Zeolite entrapped rhodium carbonyl clusters as catalyst for liquid phase hydroformylation of olefins
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Prediction of Catalyst and Substrate Performance in the Enantioselective Propargylation of Aliphatic Ketones by a Multidimensional Model of Steric Effects
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February 2013 |
Photochemistry of iodopentaamminerhodium(III) in zeolite Y
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August 1983 |
Electrochemistry of zeolite-encapsulated cobalt salen complexes in acetonitrile and dimethyl sulphoxide solutions
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The Selective Partial Oxidation of Alkanes using Zeolite Based Catalysts. Phthalocyanine (PC) “Ship-in-Bottle” Species
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December 1988 |
Zeolite Y encapsulated Cu (II) and Zn (II)-imidazole-salen catalysts for benzyl alcohol oxidation
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June 2018 |
Photocatalysis of metal clusters in cages: effective photoactivation of the water gas shift reaction catalysed on NaY zeolite-entrapped Pt12 and Pt9 carbonyl clusters
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Selective preparation of catalytically active zeolite-encapsulated rhodium complexes
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September 1982 |
Reactivity of iron carbonyl complexes in a hydrated sodium-Y zeolite matrix and catalysis of the resulting hydride anion HFe3(CO)11- for water-gas-shift reaction
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An insight into the catalytic activity of palladium Schiff-base complexes towards the Heck coupling reaction: routes via encapsulation in zeolite-Y
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