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Carbon Monoxide Oxidation by Polyoxometalate‐Supported Gold Nanoparticulate Catalysts: Activity, Stability, and Temperature‐ Dependent Activation Properties.
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- Angewandte Chemie, 2018, v. 130, n. 6, p. 1539, doi. 10.1002/ange.201710424
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- Article
Valence Interconversion of Octahedral Nickel(II/III/IV) Centers.
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- Angewandte Chemie, 2017, v. 129, n. 44, p. 13950, doi. 10.1002/ange.201708169
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- Article
Carbon Monoxide Oxidation by Polyoxometalate‐Supported Gold Nanoparticulate Catalysts: Activity, Stability, and Temperature‐ Dependent Activation Properties.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 6, p. 1523, doi. 10.1002/anie.201710424
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- Article
Valence Interconversion of Octahedral Nickel(II/III/IV) Centers.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 44, p. 13762, doi. 10.1002/anie.201708169
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- Article
Automated Exploration of Free Energy Landscapes Based on Umbrella Integration.
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- International Journal of Molecular Sciences, 2018, v. 19, n. 4, p. 937, doi. 10.3390/ijms19040937
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Linear Response Function of Bond-Order.
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- International Journal of Molecular Sciences, 2016, v. 17, n. 11, p. 1779, doi. 10.3390/ijms17111779
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- Article
DFT studies of the characteristics of Pd–Pt core–shell clusters.
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- Research on Chemical Intermediates, 2008, v. 34, n. 8/9, p. 737, doi. 10.1007/BF03036932
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- Article
meso-Alkynyl BODIPYs: Structure, Photoproperties, π-Extension, and Manipulation of Frontier Orbitals.
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- Chemistry - An Asian Journal, 2013, v. 8, n. 4, p. 723, doi. 10.1002/asia.201201176
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- Article
An Extremely Bright Heteroleptic Bis(dipyrrinato)zinc(II) Complex.
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- Chemistry - An Asian Journal, 2012, v. 7, n. 5, p. 907, doi. 10.1002/asia.201200131
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- Article
Excellent Catalytic Activity of a Pd‐Promoted MnO<sub>x</sub> Catalyst for Purifying Automotive Exhaust Gases.
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- ChemCatChem, 2020, v. 12, n. 17, p. 4276, doi. 10.1002/cctc.201902385
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- Article
Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 749, doi. 10.1007/s00214-011-0941-9
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- Article
Crystalline-Amorphous-Crystalline Transformation in a Highly Brilliant Luminescent System with Trigonal-Planar Gold(I) Centers.
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- Scientific Reports, 2016, p. 26002, doi. 10.1038/srep26002
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- Article
Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations.
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- Advanced Theory & Simulations, 2020, v. 3, n. 7, p. 1, doi. 10.1002/adts.202000050
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Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn<sub>4</sub>O<sub>X</sub> (X = 5, 6) cluster in the Kok cycle S<sub>i</sub> (i = 0–3) of oxygen evolving complex of photosystem II
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- Physiologia Plantarum, 2019, v. 166, n. 1, p. 44, doi. 10.1111/ppl.12960
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Theoretical Investigation of Propylene Epoxidation Using H<sub>2</sub> and O<sub>2</sub> Over Titanosilicate-Supported Au Catalysts.
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- Catalysis Letters, 2024, v. 154, n. 11, p. 5948, doi. 10.1007/s10562-024-04783-y
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- Article
High NO Reduction Activity of an Ultrathin Zirconia Film Covering a Cu Surface: A DFT Study.
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- Catalysis Letters, 2017, v. 147, n. 7, p. 1827, doi. 10.1007/s10562-017-2086-5
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- Article
Effect of Impurity and Pretreatment Conditions on the Catalytic Activity of Au Powder for CO Oxidation.
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- Catalysis Letters, 2004, v. 97, n. 3/4, p. 203, doi. 10.1023/B:CATL.0000038585.12878.9a
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Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 437, doi. 10.1002/qua.24057
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Linear response function approach for the boundary problem of QM/MM methods.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 336, doi. 10.1002/qua.24106
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TEM observations of Au and Ir particles supported on CeO<sub>2</sub>.
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- Journal of Electron Microscopy, 2005, v. 54, p. i81
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Structural analyses by TEM of iridium deposited on TiO2 powder and rutile single crystal.
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- Journal of Electron Microscopy, 2004, v. 53, n. 1, p. 29, doi. 10.1093/jmicro/53.1.29
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Electron holographic 3‐D nano‐analysis of Au/TiO2 catalyst at interface.
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- Journal of Electron Microscopy, 2003, v. 52, n. 1, p. 21, doi. 10.1093/jmicro/52.1.21
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- Article
Vital Role of Moisture in the Catalytic Activity of Supported Gold Nanoparticles ( The authors would like to acknowledge Dr. Satoshi Ichikawa for his TEM observations, as well as Mr. Takeshi Yamashita and Mr. Akihiko Yamaguchi for their assistance in catalyst preparation and activity measurements. The authors would also express their deep thanks to Prof. Ted S. Oyama for his critical comments and valuable discussion. )
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- Angewandte Chemie, 2004, v. 116, n. 16, p. 2181, doi. 10.1002/ange.200453796
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- Article
Catalytically highly active top gold atom on palladium nanocluster.
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- Nature Materials, 2012, v. 11, n. 1, p. 49, doi. 10.1038/nmat3143
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Synthesis and Catalytic Activity of Crown Jewel-Structured (IrPd)/Au Trimetallic Nanoclusters.
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- Advanced Materials, 2015, v. 27, n. 8, p. 1383, doi. 10.1002/adma.201404870
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- Article
Vital Role of Moisture in the Catalytic Activity of Supported Gold Nanoparticles ( The authors would like to acknowledge Dr. Satoshi Ichikawa for his TEM observations, as well as Mr. Takeshi Yamashita and Mr. Akihiko Yamaguchi for their assistance in catalyst preparation and activity measurements. The authors would also express their deep thanks to Prof. Ted S. Oyama for his critical comments and valuable discussion. )
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- Angewandte Chemie International Edition, 2004, v. 43, n. 16, p. 2129, doi. 10.1002/anie.200453796
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- Article
Supported Noble Metal Catalysts and Adsorbents with Soft Lewis Acid Functions.
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- Chemical Record, 2023, v. 23, n. 11, p. 1, doi. 10.1002/tcr.202300148
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- Article
Advances in Gold Catalysis and Understanding the Catalytic Mechanism.
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- Chemical Record, 2016, v. 16, n. 5, p. 2278, doi. 10.1002/tcr.201600046
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- Article
Theoretical Study on Redox Potential Control of Iron-Sulfur Cluster by Hydrogen Bonds: A Possibility of Redox Potential Programming.
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- Molecules, 2021, v. 26, n. 20, p. 6129, doi. 10.3390/molecules26206129
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- Article
Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems.
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- Molecules, 2019, v. 24, n. 4, p. 821, doi. 10.3390/molecules24040821
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- Article
Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface.
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- Molecules, 2019, v. 24, n. 3, p. 505, doi. 10.3390/molecules24030505
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Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on Linear Response Function Analysis.
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- Molecules, 2014, v. 19, n. 9, p. 13358, doi. 10.3390/molecules190913358
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Selective adsorption of 1,3-dimethyltrisulfane (DMTS) responsible for aged odour in Japanese sake using supported gold nanoparticles.
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- Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-34217-w
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Methanol synthesis from carbon monoxide and hydrogen catalyzed over Pd/CeO<sub>2</sub> prepared by the deposition–precipitation method.
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- Catalysis Letters, 2000, v. 64, n. 1, p. 23, doi. 10.1023/A:1019070516657
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Chemical vapor deposition of gold on Al<sub>2</sub>O<sub>3</sub>, SiO<sub>2</sub>, and TiO<sub>2</sub> for the oxidation of CO and of H<sub>2</sub>.
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- Catalysis Letters, 1998, v. 51, n. 1/2, p. 53, doi. 10.1023/A:1019020614336
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- Article
Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the OO bond formation of water splitting reaction.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 121, doi. 10.1002/qua.23255
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DFT calculations for the heterojunction effect between metal clusters and the stabilizer molecules.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2903, doi. 10.1002/qua.22838
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UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD approaches to diradical systems.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3015, doi. 10.1002/qua.22885
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- Article
Theory of chemical bonds in metalloenzymes. XIV. Correspondence between magnetic coupling mode and radical coupling mechanism in hydroxylations with methane monooxygenase and related species.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2955, doi. 10.1002/qua.22918
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- Article
Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3101, doi. 10.1002/qua.22914
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- Article
Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2221, doi. 10.1002/qua.22536
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Estimation of effective exchange integral value of polyradical systems based on the band calculation.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3632, doi. 10.1002/qua.22375
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- Article
Theory of chemical bonds in metalloenzymes XIII: Singlet and triplet diradical mechanisms of hydroxylations with iron-oxo species and P450 are revisited.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3723, doi. 10.1002/qua.22348
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Extended Hartree–Fock theory of chemical reactions. IX. Diradical and perepoxide mechanisms for oxygenations of ethylene with molecular oxygen and iron-oxo species are revisited.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3745, doi. 10.1002/qua.22388
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Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F<sub>2</sub> and singlet O<sub>2</sub>.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3641, doi. 10.1002/qua.22407
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Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3649, doi. 10.1002/qua.22429
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BS DFT and BS HDFT studies of Cr&bond;Cr sextuple bond from the viewpoint of electron correlation effects.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 14, p. 3315, doi. 10.1002/qua.21953
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- Article
Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron-oxo species.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2950, doi. 10.1002/qua.21868
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DFT study for the heterojunction effect in the precious metal clusters.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2888, doi. 10.1002/qua.21841
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Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 4, p. 631, doi. 10.1002/qua.21547
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- Article