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1. Full Text A comprehensive experimental and computational study of highly efficient organic NLO crystal: Anilinium -L-Tartrate
by Sudha, N and Mathammal, R and Shankar, R and Sharon Benita, G
Optics and laser technology, ISSN 0030-3992, 05/2021, Volume 137, p. 1
Second harmonic generation | Density functional theory | Organic salt | Hirshfeld Surface | Vibrational spectroscopy | Crystal growth | Single crystals | Organic materials | Aniline | Mathematical analysis | Inorganic materials | Crystals | Molecular orbitals | Nonlinear optics
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2. Full Text Photochromism and thermochromism: new strategies for (HV)[Co(H2O)6](p-BDC)2(DMF)·H2O
by Zhao Guozheng and Yuan Fang and Li Huili and Liu Jinjian
Journal of materials science, ISSN 0022-2461, 04/2021, Volume 56, Issue 11, pp. 6912 - 6921
Self assembly | Photochromism | Dimethyl formamide | Stacking | Benzene | Molecular orbitals | Density functional theory | Cations | Hydrogen bonding | Thermochromism
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3. Full Text DFT computational insights into structural, electronic and spectroscopic parameters of 2-(2-Hydrazineyl)thiazole derivatives: a concise theoretical and experimental approach
by Adole, Vishnu A and Pawar, Thansing B and Jagdale, Bapu S
Journal of sulfur chemistry, ISSN 1741-5993, 03/2021, Volume 42, Issue 2, pp. 131 - 148
molecular electrostatic surface potential | Density functional theory | frontier molecular orbital | 2-(2-Hydrazineyl)thiazole derivatives | B3LYP/6-311G (d,p) | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Biological properties | Angles (geometry) | Parameters | Quantum chemistry | Vapor phases | Molecular orbitals | Spectra | Derivatives | Electron transitions | Charge density | Computation | Dimethyl sulfoxide | Dichloromethane | Chemical bonds
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4. Full Text Augmented Hückel molecular orbital model of π‐electron systems: from topology to metric. II. Hydrocarbon and carbon molecules
by Stolarczyk, Leszek Z and Krygowski, T. Marek
Journal of physical organic chemistry, ISSN 0894-3230, 03/2021, Volume 34, Issue 3, p. n/a
AugHMO model | bond lengths | π‐electron hydrocarbons | HMO model | Graphene | Benzene | Hydrocarbons | Fullerenes | Molecular orbitals | Buckminsterfullerene | Topology | Polyacetylene | Carbon | Butadiene | Electrons | Covalent bonds
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5. Full Text Computational modelling of potent β-secretase (BACE1) inhibitors towards Alzheimer's disease treatment
by Ugbaja, Samuel C and Sanusi, Zainab K and Appiah-Kubi, Patrick and Lawal, Monsurat M and Kumalo, Hezekiel M
Biophysical chemistry, ISSN 0301-4622, 03/2021, Volume 270, pp. 106536 - 106536
Our Own N-layered Integrated molecular Orbital and Molecular Mechanics (ONIOM) | β-Secretase (BACE1) inhibitors | Alzheimer's disease | Binding energy | Density functional theory (DFT) | Index Medicus
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6. Full Text Extended tight‐binding quantum chemistry methods
by Bannwarth, Christoph and Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Pracht, Philipp and Seibert, Jakob and Spicher, Sebastian and Grimme, Stefan
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 03/2021, Volume 11, Issue 2, p. n/a
density functional tight‐binding theory | multilevel quantum chemistry | semiempirical molecular orbital theory | Binding | Approximation | Quantum chemistry | Methodology | Periodic table | Metals | Vapor phases | Benchmarks | Boundary conditions | Perturbation | Electrostatic properties | Parameterization | Properties | Density | Electronic spectra | Molecules | Chemistry | Thermochemical properties | Properties (attributes) | Electronic structure | Theories | Multipoles | Electron density
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7. Full Text Photoexcited single metal atom catalysts for heterogeneous photocatalytic H2O2 production: Pragmatic guidelines for predicting charge separation
by Teng, Zhenyuan and Cai, Wenan and Sim, Wenwen and Zhang, Qitao and Wang, Chengyin and Su, Chenliang and Ohno, Teruhisa
Applied catalysis. B, Environmental, ISSN 0926-3373, 03/2021, Volume 282, p. 119589
Time-dependent density functional theory | Single-atom catalyst | Photocatalysis | Oxygen reduction reaction | H2O2 production | Engineering | Physical Sciences | Engineering, Chemical | Chemistry | Engineering, Environmental | Technology | Chemistry, Physical | Science & Technology | Transition metals | Hydrogen peroxide | Separation | Catalysts | Molecular orbitals | Ions | Iron | Guidelines | Carbon nitride | Nickel | Charge transfer | Configurations | Metal ions
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8. Full Text Comparative Conformational Study of a New Terpenoid-like Chalcone
by Silva, Marianna C and Duarte, Vitor S and Custodio, Jean M.F and Queiroz, Jaqueline E and de Aquino, Gilberto L.B and Oliver, Allen G and Napolitano, Hamilton B
Journal of molecular structure, ISSN 0022-2860, 03/2021, Volume 1228, p. 129743
X-ray diffraction | Hirshfeld surfaces, frontier molecular orbital | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
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9. Full Text Augmented Hückel molecular orbital model of π‐electron systems: from topology to metric. I. General theory
by Stolarczyk, Leszek Z and Krygowski, T. Marek
Journal of physical organic chemistry, ISSN 0894-3230, 03/2021, Volume 34, Issue 3, p. n/a
AugHMO model | bond lengths | π‐electron systems | HMO model | Coupling (molecular) | Quantum chemistry | Chemical bonds | Molecular orbitals | Topology | Optimization | Electrons
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10. Full Text Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
by Banerjee, Samragni and Sokolov, Alexander Yu
The Journal of chemical physics, ISSN 0021-9606, 02/2021, Volume 154, Issue 7, pp. 074105 - 074105
Tensors | Algebra | Mathematical analysis | Electron attachment | Thymine | Adenine | Molecular orbitals | Affinity | Photoelectrons | Electrons | Index Medicus
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