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1. Full Text The Reactivity of Ambident Nucleophiles: Marcus Theory or Hard and Soft Acids and Bases Principle?
by Wang, Yi‐Gui and Barnes, Ericka C and Kaya, Savaș and Sharma, Vinit
Journal of computational chemistry, ISSN 0192-8651, 12/2019, Volume 40, Issue 31, pp. 2761 - 2777
delocalization index | conceptual DFT | Marcus theory | ambident reactivity | localization index | ionization potential | atom and molecule hardness | maximum hardness principle (MHP) | electron affinity | hard and soft acids and bases (HSAB) principle | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Nitrogen | Hardness | Ionization | Analysis | Force and energy | Potential energy | Regioselectivity | Electron affinity | Nitrogen atoms | Ions | Parabolas | Free energy | Silver | Anions | Acids | Sodium | Softness | Ionization potentials | Copper | Nucleophiles | Activation energy | Quantum theory | Index Medicus
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2. Full Text Application of the hard and soft, acids and bases (HSAB) theory as a method to predict cumulative neurotoxicity
by Melnikov, Fjodor and Geohagen, Brian C and Gavin, Terrence and LoPachin, Richard M and Anastas, Paul T and Coish, Phillip and Herr, David W
Neurotoxicology (Park Forest South), ISSN 0161-813X, 07/2020, Volume 79, pp. 95 - 103
Hard and soft acid Base | In silico | Neurotoxicity | Pharmacology & Pharmacy | Neurosciences | Toxicology | Neurosciences & Neurology | Life Sciences & Biomedicine | Science & Technology | Binding | Neurotoxins | Toxicity | DNA damage | Chemicals | Proteins | Screening | Side effects | Sensitivity | Acids | Toxins | Deoxyribonucleic acid--DNA | Adducts | Index Medicus
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3. Full Text An Air-Stable Na3SbS4Superionic Conductor Prepared by a Rapid and Economic Synthetic Procedure
by Wang, Hui and Chen, Yan and Hood, Zachary D and Sahu, Gayatri and Pandian, Amaresh Samuthira and Keum, Jong Kahk and An, Ke and Liang, Chengdu
Angewandte Chemie (International ed.), ISSN 1433-7851, 2016, Volume 55, Issue 30, pp. 8551 - 8555
synthesis | hard and soft acid and base theory (HSAB) | ionic conductivity | air-stable materials | solid-state sodium batteries
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4. Full Text Conceptual, Qualitative, and Quantitative Theories of 1,3‐Dipolar and Diels–Alder Cycloadditions Used in Synthesis
by Ess, Daniel H and Jones, Gavin O and Houk, K. N
Advanced synthesis & catalysis, ISSN 1615-4150, 11/2006, Volume 348, Issue 16‐17, pp. 2337 - 2361
conceptual density functional theory | 1,3‐dipolar cycloadditions | hard and soft acid and base theory | configuration mixing | Diels–Alder cycloadditions | frontier molecular orbital theory | Conceptual density functional theory | Diels-Alder cycloadditions | 1,3-dipolar cycloadditions | Frontier molecular orbital theory | Configuration mixing | Hard and soft acid and base theory | Physical Sciences | Chemistry | Chemistry, Organic | Chemistry, Applied | Science & Technology
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5. Full Text An active metal-organic anion framework with highly exposed SO 4 2− on {001} facets for the enhanced electrochemical detection of trace Fe 3
by Pang, Ling-Yan and Wang, Ping and Gao, Jiao-Jiao and Wen, Yu and Liu, Hui
Journal of electroanalytical chemistry (Lausanne, Switzerland), ISSN 1572-6657, 03/2019, Volume 836, pp. 85 - 93
sensor | Metal-organic anion framework | Hard and soft acid and base theory | Highly exposed facet
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6. Full Text Density functional modeling of Am3+/Eu3+ selectivity with diethylenetriaminepentaacetic acid and its bisamide chelates
by Kaneko, Masashi and Sasaki, Yuji and Matsumiya, Masahiko and Nakase, Masahiko and Takeshita, Kenji
Journal of nuclear science and technology, ISSN 0022-3131, 2020
density-functional theory calculations | hard and soft acids and bases rule | P&T strategy | minor actinides | coordination chemistry | chemical bonding | Technology | Nuclear Science & Technology | Science & Technology
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7. Full Text Theoretical study of oxygen adsorption energy on supported metal cluster using d-band center theory and HSAB concept
by Miura, Kazuya and Watanabe, Ryo and Fukuhara, Choji
Surface science, ISSN 0039-6028, 06/2020, Volume 696, p. 121601
HSAB (Hard-Soft-Acid-Base) concept | DFT (Density Functional Theory) calculation | d-band center theory | Supported metal catalyst | Physics, Condensed Matter | Physical Sciences | Chemistry | Chemistry, Physical | Physics | Science & Technology | Lanthanum oxides | Adsorption | Theory | Barium oxides | Zirconium dioxide | Metal clusters | Titanium dioxide | Aluminum oxide
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8. Full Text An Air‐Stable Na3SbS4 Superionic Conductor Prepared by a Rapid and Economic Synthetic Procedure
by Wang, Hui and Chen, Yan and Hood, Zachary D and Sahu, Gayatri and Pandian, Amaresh Samuthira and Keum, Jong Kahk and An, Ke and Liang, Chengdu and Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Angewandte Chemie (International ed.), ISSN 1433-7851, 07/2016, Volume 55, Issue 30, pp. 8551 - 8555
synthesis | hard and soft acid and base theory (HSAB) | ionic conductivity | air-stable materials | solid-state sodium batteries | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Electrolytes | Batteries | Electric properties | sodium superionic conductor | chemical stability | ENERGY STORAGE | mild temperature
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9. Full Text Chemical hardness and density functional theory
by Pearson, Ralph G
Journal of Chemical Sciences, ISSN 0974-3626, 9/2005, Volume 117, Issue 5, pp. 369 - 377
Chemistry | Hardness | Chemistry/Food Science, general | hard & soft acids bases (HSAB) | principle of maximum hardness (PMH) density functional theory (DFT) | softness | Hard & soft acids bases (HSAB) | Softness | Principle of maximum hardness (PMH) density functional theory (DFT) | Physical Sciences | Chemistry, Multidisciplinary | Science & Technology
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10. Full Text Theoretical study of the oxygen adsorption energy for the supported Pt cluster, focused on the electronic metal-support interaction
by Miura, Kazuya and Kimata, Fumikazu and Watanabe, Ryo and Fukuhara, Choji
Surface science, ISSN 0039-6028, 02/2021, Volume 704
EMSI (Electronic Metal-Support Interaction) | HSAB (Hard-Soft-Acid-Base) concept | DFT (Density Functional Theory) calculation | d-band center theory | Supported metal catalyst | Density functionals | Corticosteroids | Adsorption | Specific gravity | Analysis
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