The Experts below are selected from a list of 312 Experts worldwide ranked by ideXlab platform
Sheng Dai - One of the best experts on this subject based on the ideXlab platform.
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The unique Chemical Reactivity of a graphene nanoribbon's zigzag edge
The Journal of chemical physics, 2007Co-Authors: De-en Jiang, Bobby G. Sumpter, Sheng DaiAbstract:The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the Chemical Reactivity of these zigzag edge sites by examining their reaction energetics with common radicals from first principles. A "partial radical" concept for the edge carbon atoms is introduced to characterize their Chemical Reactivity, and the validity of this concept is verified by comparing the dissociation energies of edge-radical bonds with similar bonds in molecules. In addition, the uniqueness of the zigzag-edged graphene nanoribbon is further demonstrated by comparing it with other forms of sp2 carbons, including a graphene sheet, nanotubes, and an armchair-edged graphene nanoribbon.
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Unique Chemical Reactivity of a graphene nanoribbon's zigzag edge
Journal of Chemical Physics, 2007Co-Authors: De-en Jiang, Bobby G. Sumpter, Sheng DaiAbstract:The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. The authors investigate the Chemical Reactivity of these zigzag edge sites by examining their reaction energetics with common radicals from first principles. A "partial radical" concept for the edge carbon atoms is introduced to characterize their Chemical Reactivity, and the validity of this concept is verified by comparing the dissociation energies of edge-radical bonds with similar bonds in molecules. In addition, the uniqueness of the zigzag-edged graphene nanoribbon is further demonstrated by comparing it with other forms of sp2 carbons, including a graphene sheet, nanotubes, and an armchair-edged graphene nanoribbon.
De-en Jiang - One of the best experts on this subject based on the ideXlab platform.
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The unique Chemical Reactivity of a graphene nanoribbon's zigzag edge
The Journal of chemical physics, 2007Co-Authors: De-en Jiang, Bobby G. Sumpter, Sheng DaiAbstract:The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the Chemical Reactivity of these zigzag edge sites by examining their reaction energetics with common radicals from first principles. A "partial radical" concept for the edge carbon atoms is introduced to characterize their Chemical Reactivity, and the validity of this concept is verified by comparing the dissociation energies of edge-radical bonds with similar bonds in molecules. In addition, the uniqueness of the zigzag-edged graphene nanoribbon is further demonstrated by comparing it with other forms of sp2 carbons, including a graphene sheet, nanotubes, and an armchair-edged graphene nanoribbon.
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Unique Chemical Reactivity of a graphene nanoribbon's zigzag edge
Journal of Chemical Physics, 2007Co-Authors: De-en Jiang, Bobby G. Sumpter, Sheng DaiAbstract:The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. The authors investigate the Chemical Reactivity of these zigzag edge sites by examining their reaction energetics with common radicals from first principles. A "partial radical" concept for the edge carbon atoms is introduced to characterize their Chemical Reactivity, and the validity of this concept is verified by comparing the dissociation energies of edge-radical bonds with similar bonds in molecules. In addition, the uniqueness of the zigzag-edged graphene nanoribbon is further demonstrated by comparing it with other forms of sp2 carbons, including a graphene sheet, nanotubes, and an armchair-edged graphene nanoribbon.
Bobby G. Sumpter - One of the best experts on this subject based on the ideXlab platform.
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The unique Chemical Reactivity of a graphene nanoribbon's zigzag edge
The Journal of chemical physics, 2007Co-Authors: De-en Jiang, Bobby G. Sumpter, Sheng DaiAbstract:The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the Chemical Reactivity of these zigzag edge sites by examining their reaction energetics with common radicals from first principles. A "partial radical" concept for the edge carbon atoms is introduced to characterize their Chemical Reactivity, and the validity of this concept is verified by comparing the dissociation energies of edge-radical bonds with similar bonds in molecules. In addition, the uniqueness of the zigzag-edged graphene nanoribbon is further demonstrated by comparing it with other forms of sp2 carbons, including a graphene sheet, nanotubes, and an armchair-edged graphene nanoribbon.
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Unique Chemical Reactivity of a graphene nanoribbon's zigzag edge
Journal of Chemical Physics, 2007Co-Authors: De-en Jiang, Bobby G. Sumpter, Sheng DaiAbstract:The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. The authors investigate the Chemical Reactivity of these zigzag edge sites by examining their reaction energetics with common radicals from first principles. A "partial radical" concept for the edge carbon atoms is introduced to characterize their Chemical Reactivity, and the validity of this concept is verified by comparing the dissociation energies of edge-radical bonds with similar bonds in molecules. In addition, the uniqueness of the zigzag-edged graphene nanoribbon is further demonstrated by comparing it with other forms of sp2 carbons, including a graphene sheet, nanotubes, and an armchair-edged graphene nanoribbon.
Pratim Kumar Chattaraj - One of the best experts on this subject based on the ideXlab platform.
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Chemical Reactivity through Structure-Stability Landscape
International Journal of Quantum Chemistry, 2014Co-Authors: Ranjita Das, Jean-louis Vigneresse, Pratim Kumar ChattarajAbstract:The Reactivity descriptors like electronegativity, hardness, and electrophilicity, formulated on conceptual density functional theory can explain Chemical Reactivity of various acids and bases, oxidants and reductants as well as electrophiles and nucleophiles through associated structure-stability diagrams.
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Chemical Reactivity through structure‐stability landscape
International Journal of Quantum Chemistry, 2014Co-Authors: Ranjita Das, Jean-louis Vigneresse, Pratim Kumar ChattarajAbstract:The Reactivity descriptors like electronegativity, hardness, and electrophilicity, formulated on conceptual density functional theory can explain Chemical Reactivity of various acids and bases, oxidants and reductants as well as electrophiles and nucleophiles through associated structure-stability diagrams. © 2014 Wiley Periodicals, Inc.
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Chemical Reactivity Theory: A Density Functional View - Chemical Reactivity Theory : A Density Functional View
2009Co-Authors: Pratim Kumar ChattarajAbstract:How I Came about Working on Conceptual DFT, R.G. Parr Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry Concepts in Electron Density, B.M. Deb Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P. Balanarayan Time-Dependent Density Functional Theory of Many-Electron Systems, S.K. Ghosh Exchange-Correlation Potential of Kohn-Sham Theory A Physical Perspective, M.K. Harbola Time-Dependent Density Functional Theory from a Bohmian Perspective, A.S. Sanz, X. Gimenez, J.M. Bofill, and S. Miret-Artes Time-Independent Theories for a Single Excited State, A. Nagy, M. Levy, and P. Ayers Spin-Polarized Density Functional Theory: Chemical Reactivity, R. Vargas and M. Galvan The Hardness of Closed Systems, R.G. Pearson Fukui Function and Local Softness as Reactivity Descriptors, A.K. Chandra and M.T. Nguyen Electrophilicity, S. Liu Application of Density Functional Theory (DFT) in Organometallic Complexes: A Case Study of Cp2M Fragment (M = Ti, Zr) in C-C Coupling and Decoupling Reactions, S. De and E.D. Jemmis Atoms in Molecules and Population Analysis, P. Bultinck and P. Popelier Molecular Quantum Similarity, P. Bultinck, S. Van Damme, and R. Carbo-Dorca The Electrostatic Potential as a Guide to Molecular Interactive Behavior, P. Politzer and J.S. Murray The Fukui Function, P. Ayers, W. Yang, and L.J. Bartolotti The Shape Function, P. Ayers and A. Cedillo An Introduction to the Electron Localization Function, ELF, P. Fuentealba, D. Guerra, and A. Savin The Reaction Force: A Rigorously- Defined Approach to Analyse Chemical and Physical Process, A. Toro-Labbe, S. Gutierrez-Oliva, P. Politzer, and J.S. Murray Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices, G. Lendvay Variation in Local Reactivity During Molecular Vibrations, Internal Rotations and Chemical Reactions, S. Giri, D.R. Roy, and P.K. Chattaraj Reactivity and Polarisability Responses, P. Senet External Field Effects and Chemical Reactivity, R. Kar and S. Pal Solvent Effects and Chemical Reactivity, V. Subramanian Conceptual Density Functional Theory, Towards an Alternative Understanding of Non-Covalent Interactions, P. Geerlings Aromaticity and Chemical Reactivity, E. Matito, J. Poater, M. Sola, and P.V.R. Schleyer Multifold Aromaticity, Multifold Antiaromaticity and Conflicting Aromaticity Implications for Stability and Reactivity of Clusters, D.Y. Zubarev, A P. Sergeeva, and A.I. Boldyrev Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems, R.F. Nalewajski Predicting Chemical Reactivity and Bioactivity of Molecules from Structure, S.C. Basak, D. Mills, R. Natarajan, and B.D. Gute Chemical Reactivity: Industrial Application, A. Chatterjee Electronic Structure of Confined Atoms, J. Garza, R. Vargas, and K.D. Sen Computation of Reactivity Indices: The Integer Discontinuity and Temporary Anions, F. De Proft, and D.J. Tozer
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Chemical Reactivity theory a density functional view
2009Co-Authors: Pratim Kumar ChattarajAbstract:How I Came about Working on Conceptual DFT, R.G. Parr Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry Concepts in Electron Density, B.M. Deb Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P. Balanarayan Time-Dependent Density Functional Theory of Many-Electron Systems, S.K. Ghosh Exchange-Correlation Potential of Kohn-Sham Theory A Physical Perspective, M.K. Harbola Time-Dependent Density Functional Theory from a Bohmian Perspective, A.S. Sanz, X. Gimenez, J.M. Bofill, and S. Miret-Artes Time-Independent Theories for a Single Excited State, A. Nagy, M. Levy, and P. Ayers Spin-Polarized Density Functional Theory: Chemical Reactivity, R. Vargas and M. Galvan The Hardness of Closed Systems, R.G. Pearson Fukui Function and Local Softness as Reactivity Descriptors, A.K. Chandra and M.T. Nguyen Electrophilicity, S. Liu Application of Density Functional Theory (DFT) in Organometallic Complexes: A Case Study of Cp2M Fragment (M = Ti, Zr) in C-C Coupling and Decoupling Reactions, S. De and E.D. Jemmis Atoms in Molecules and Population Analysis, P. Bultinck and P. Popelier Molecular Quantum Similarity, P. Bultinck, S. Van Damme, and R. Carbo-Dorca The Electrostatic Potential as a Guide to Molecular Interactive Behavior, P. Politzer and J.S. Murray The Fukui Function, P. Ayers, W. Yang, and L.J. Bartolotti The Shape Function, P. Ayers and A. Cedillo An Introduction to the Electron Localization Function, ELF, P. Fuentealba, D. Guerra, and A. Savin The Reaction Force: A Rigorously- Defined Approach to Analyse Chemical and Physical Process, A. Toro-Labbe, S. Gutierrez-Oliva, P. Politzer, and J.S. Murray Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices, G. Lendvay Variation in Local Reactivity During Molecular Vibrations, Internal Rotations and Chemical Reactions, S. Giri, D.R. Roy, and P.K. Chattaraj Reactivity and Polarisability Responses, P. Senet External Field Effects and Chemical Reactivity, R. Kar and S. Pal Solvent Effects and Chemical Reactivity, V. Subramanian Conceptual Density Functional Theory, Towards an Alternative Understanding of Non-Covalent Interactions, P. Geerlings Aromaticity and Chemical Reactivity, E. Matito, J. Poater, M. Sola, and P.V.R. Schleyer Multifold Aromaticity, Multifold Antiaromaticity and Conflicting Aromaticity Implications for Stability and Reactivity of Clusters, D.Y. Zubarev, A P. Sergeeva, and A.I. Boldyrev Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems, R.F. Nalewajski Predicting Chemical Reactivity and Bioactivity of Molecules from Structure, S.C. Basak, D. Mills, R. Natarajan, and B.D. Gute Chemical Reactivity: Industrial Application, A. Chatterjee Electronic Structure of Confined Atoms, J. Garza, R. Vargas, and K.D. Sen Computation of Reactivity Indices: The Integer Discontinuity and Temporary Anions, F. De Proft, and D.J. Tozer
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A New Generalized Concept of Chemical Reactivity and Selectivity
2003Co-Authors: Pratim Kumar Chattaraj, Utpal SarkarAbstract:Basicity of aliphatic amines in gas phase is analyzed in terms of a new generalized index of Chemical Reactivity and selectivity named philicity which can take care of electrophilic, nucleophilic and radical attacks in a similar fashion.
G. R. Smolik - One of the best experts on this subject based on the ideXlab platform.
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Physical Characterization and Steam Chemical Reactivity of Carbon Fiber Composites
2001Co-Authors: R. A. Anderl, R.j. Pawelko, G. R. SmolikAbstract:This report documents experiments and analyses that have been done at the Idaho National Engineering and Environmental Laboratory (INEEL) to measure the steam Chemical Reactivity of two types of carbon fiber composites, NS31 and NB31, proposed for use at the divertor strike points in an ITER-like tokamak. These materials are 3D CFCs constituted by a NOVOLTEX preform and densified by pyrocarbon infiltration and heat treatment. NS31 differs from NB31 in that the final infiltration was done with liquid silicon to reduce the porosity and enhance the thermal conductivity of the CFC. Our approach in this work was twofold: (1) physical characterization measurements of the specimens and (2) measurements of the Chemical Reactivity of specimens exposed to steam.
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Steam-Chemical Reactivity for irradiated beryllium
Journal of Nuclear Materials, 1998Co-Authors: R. A. Anderl, K.a. Mccarthy, M. A. Oates, David A. Petti, R.j. Pawelko, G. R. SmolikAbstract:This paper reports experimental results concerning the influence of neutron irradiation effects and annealing on the Chemical Reactivity of beryllium exposed to steam. The work entailed: (1) measurements of swelling, porosity and specific surface area for irradiated Be annealed at temperatures ranging from 700°C to 1200°C and (2) measurements of hydrogen generation rates for unirradiated Be, irradiated Be and irradiated-annealed Be exposed to steam at elevated temperatures. For irradiated Be, volumetric swelling increased from 14% at a 700°C anneal to about 56% at a 1200°C anneal. Gas-release measurements during annealing indicated the development of a surface-connected porosity network. Specific surface areas for irradiated-annealed Be increased with the anneal temperature. Steam-Chemical Reactivity was similar for irradiated and unirradiated Be at temperatures between 450°C and 600°C. For irradiated Be exposed to steam at 700°C, the Reactivity accelerated rapidly and the specimen experienced a temperature excursion. Irradiated-annealed Be showed enhanced Chemical Reactivity related to its higher specific surface area.
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Steam-Chemical Reactivity studies for irradiated beryllium
Journal of Fusion Energy, 1997Co-Authors: R. A. Anderl, M. A. Oates, R.j. Pawelko, G. R. Smolik, K.a. MccarthyAbstract:This paper reports the results of an experimental study to determine the influence of neutron irradiation effects on the Chemical Reactivity of beryllium exposed to steam. The study entailed measurements of the following: (1) swelling of irradiated Be specimens annealed at temperatures ranging from 450°C to 1200°C, (2) hydrogen generation rates for unirradiated Be control specimens exposed to steam at temperatures from 450°C to 1200°C, and (3) hydrogen generation rates and tritium mobilization rates for irradiated Be exposed to steam at temperatures from 450°C to 700°C. For irradiated Be, swelling occurred at temperatures above 600°C and it increased to about 56% for an anneal temperature of 1200°C. Tritium and 4He were released concurrently from specimens that were annealed at 800°C and above. Steam-Be Reactivity measurements for the control specimens were consistent with previous work at temperatures above 700°C, and the new measurements extended the Reactivity database down to 450°C. Steam-Reactivity measurements for irradiated Be were comparable to control specimens for 600°C and below, but, they indicated a significant enhancement in the Chemical Reactivity at 700°C.
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Chemical Reactivity and mobilization of beryllium exposed to steam
Fusion Engineering and Design, 1997Co-Authors: K.a. Mccarthy, R. A. Anderl, M. A. Oates, R.j. Pawelko, G. R. Smolik, R.s. WallaceAbstract:Abstract Beryllium is used in many fusion reactor designs as either an armor for plasma facing surfaces, or as a neutron multiplier in the blanket. Beryllium used in a water-cooled design poses important safety issues related to the Chemical Reactivity of beryllium in steam and its toxicity. The Fusion Safety Program at the Idaho National Engineering and Environmental Laboratory has been investigating experimentally the Chemical Reactivity and mobilization of various forms of beryllium for the past 6 years. In this paper we present a summary of this work, including results from fully dense (irradiated and non-irradiated), plasma-sprayed, and 88% dense beryllium. Assembling this data helps us to assess where further testing is needed. Our data help guide designs such that accident temperatures stay below values necessary to ensure beryllium release limits and hydrogen generation limits are met.