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1. Full Text Bader’s Theory of Atoms in Molecules (AIM) and its Applications to Chemical Bonding
by KUMAR, P SHYAM VINOD and RAGHAVENDRA, V and SUBRAMANIAN, V
Journal of chemical sciences (Bangalore, India), ISSN 0974-3626, 10/2016, Volume 128, Issue 10, pp. 1527 - 1536
Chemistry | Chemistry/Food Science, general | non-covalent interaction | chemical bonding | H-bonding | electron density | QTAIM | Physical Sciences | Chemistry, Multidisciplinary | Science & Technology | Chemical bonds | Bonding strength | Quantum theory
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2. Full Text Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
by Weinhold, Frank
Journal of computational chemistry, ISSN 0192-8651, 11/2012, Volume 33, Issue 30, pp. 2363 - 2379
chemical bonding interactions | valence bond theory | QTAIM theory | molecular orbital theory | NBO theory | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Analytical chemistry | Chemical bonds | Molecules | Quantum theory
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3. Full Text Interatomic exchange‐correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case
by Anisimov, Aleksei A and Ananyev, Ivan V
Journal of computational chemistry, ISSN 0192-8651, 09/2020, Volume 41, Issue 25, pp. 2213 - 2222
IQA | interatomic surface | topological bonding | exchange‐correlation energy | QTAIM | Exchanging | Equilibrium conditions | Quantum chemistry | Correlation analysis | Integrals | Bonding strength | Chemical bonds | Trends | Topology | Electron density | Quantum theory | Optimization | Index Medicus
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4. Full Text Stress tensor eigenvector following with next‐generation quantum theory of atoms in molecules
by Li, Jia Hui and Huang, Wei Jie and Xu, Tianlv and Kirk, Steven R and Jenkins, Samantha
International journal of quantum chemistry, ISSN 0020-7608, 04/2019, Volume 119, Issue 7, pp. e25847 - n/a
stress tensor | bond‐path framework set | torsion | QTAIM | bond-path framework set | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Quantum theory | Organic chemistry | Electronic structure | Tensors | Compressibility | Molecular structure | Mathematical analysis | Chemical bonds | Eigenvectors
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5. Full Text The kernel energy method applied to quantum theory of atoms in molecules – energies of interacting quantum atoms
by Massa, Lou and Keith, Todd and Cheng, Youji and Matta, Chérif F
Chemical physics letters, ISSN 0009-2614, 11/2019, Volume 734, p. 136650
Molecular fragmentation for linear scaling quantum chemistry | Interacting quantum atoms (IQA) | Quantum theory of atoms in molecules (QTAIM) | Kernel energy method (KEM) | Quantum density matrices | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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6. Full Text Density functional theory (DFT) study of a new novel bionanosensor hybrid; tryptophan/Pd doped single walled carbon nanotube
by Yoosefian, Mehdi and Etminan, Nazanin
Physica. E, Low-dimensional systems & nanostructures, ISSN 1386-9477, 07/2016, Volume 81, pp. 116 - 121
DFT | Nanobiosensor | Pd doped SWCNT | Tryptophan | MEP | NBO | QTAIM | Physics, Condensed Matter | Science & Technology - Other Topics | Physical Sciences | Nanoscience & Nanotechnology | Physics | Science & Technology | Proteins | Specific gravity | Analysis | Detectors | Nanotubes | Density functionals | Quantum theory | Adsorption | Palladium
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7. Full Text Crystallographic and first‐principles density functional theory study on the structure, noncovalent interactions, and chemical reactivity of 1,5‐benzodiazepin‐2‐ones derivatives
by Hajji, Melek and Mtiraoui, Hasan and Amiri, Nesrine and Msaddek, Moncef and Guerfel, Taha
International journal of quantum chemistry, ISSN 0020-7608, 11/2019, Volume 119, Issue 21, p. n/a
conceptual DFT reactivity indices | NCI‐QTAIM topological analyses | noncovalent interactions | 1,5‐benzodiazepines | aromaticity | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Organic crystals | Aromaticity | Trustworthiness | Steric effects | Crystallography | Benzodiazepines | Organic chemistry | Reactivity | Hydrogen bonds | Chemical attack | Bonding strength | Chemical bonds | Density functional theory | Electron density | Nucleophiles | Quantum theory
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8. Full Text Periodic trends and complexation chemistry of tetravalent actinide ions with a potential actinide decorporation agent 5‐LIO(Me‐3,2‐HOPO): A relativistic density functional theory exploration
by Sadhu, Biswajit and Dolg, Michael and Kulkarni, Mukund S
Journal of computational chemistry, ISSN 0192-8651, 06/2020, Volume 41, Issue 15, pp. 1427 - 1435
actinide | covalency | decorporation agent | ETS‐NOCV | QTAIM | density functional theory | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Binding | Complexation | Molecular orbitals | Stability analysis | Decomposition | Free energy | Relativistic effects | Electronic structure | Mathematical analysis | Relativistic theory | Ligands | Density functional theory | Plutonium | Charge transfer | Coordination compounds | Quantum theory | Thorium | Index Medicus
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9. Full Text Quantum theory of atoms in molecules in condensed charge density space
by Wilson, Timothy R and Eberhart, M.E
Canadian journal of chemistry, ISSN 0008-4042, 2019, Volume 97, Issue 11, pp. 757 - 762
gradient bundle | théorie quantique des atomes dans les molécules | analyse de la densité de charge | charge density analysis | faisceau de liaisons | bond bundle | faisceau de gradients | densité de charge condensée | QTAIM | condensed charge density | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Analysis | Quantum theory | Charge density | Organic chemistry | Attraction | Basins | Chemical bonds | Electron charge distribution | Critical point | Topology | Wedges | Density | Physics - Chemical Physics
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10. Full Text Next‐generation quantum theory of atoms in molecules for the ground and excited state of the ring‐opening of cyclohexadiene
by Tian, Tian and Xu, Tianlv and Kirk, Steven R and Filatov, Michael and Jenkins, Samantha
International journal of quantum chemistry, ISSN 0020-7608, 04/2019, Volume 119, Issue 8, pp. e25862 - n/a
cyclohexadiene | stress tensor | ring‐opening | QTAIM | conical intersection | ring-opening | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Coronary heart disease | Analysis | Quantum theory | Electron states | Tensors | Photochemical reactions | Restoration | Momentum | Density
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11. Full Text Next‐generation quantum theory of atoms in molecules for the photochemical ring‐opening reactions of oxirane
by Bin, Xin and Azizi, Alireza and Xu, Tianlv and Kirk, Steven R and Filatov, Michael and Jenkins, Samantha
International journal of quantum chemistry, ISSN 0020-7608, 08/2019, Volume 119, Issue 16, p. n/a
oxirane | photochemistry | next generation QTAIM | ring‐opening reaction | ring-opening reaction | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Ethylene oxide | Aldehydes | Bonds | Quantum theory | Photochemical reactions | Chemical bonds | Intersections | Torsion | Ring opening | Acetaldehyde
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