Crystal Structure Prediction Using an Age-Fitness Multiobjective Genetic Algorithm and Coordination Number Constraints (English)
- New search for: Yang, Wenhui
- New search for: Dilanga Siriwardane, Edirisuriya M.
- Further information on Dilanga Siriwardane, Edirisuriya M.:
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- New search for: Hu, Jianjun
- Further information on Hu, Jianjun:
- https://orcid.org/0000-0002-8725-6660
- New search for: Yang, Wenhui
- New search for: Dilanga Siriwardane, Edirisuriya M.
- Further information on Dilanga Siriwardane, Edirisuriya M.:
- https://orcid.org/0000-0001-8960-5273
- New search for: Hu, Jianjun
- Further information on Hu, Jianjun:
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In:
The Journal of Physical Chemistry A
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126
, 4
;
640-647
;
2022
- Article (Journal) / Electronic Resource
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Title:Crystal Structure Prediction Using an Age-Fitness Multiobjective Genetic Algorithm and Coordination Number Constraints
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Additional title:J. Phys. Chem. A
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Contributors:
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Published in:The Journal of Physical Chemistry A ; 126, 4 ; 640-647
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Publisher:
- New search for: American Chemical Society
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Publication date:2022-02-03
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 126, Issue 4
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 463
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Pressure and Polymorph Dependent Thermal Decomposition Mechanism of Molecular Materials: A Case of 1,3,5,-Trinitro-1,3,5,-triazineWang, Chaoyu / Zhang, Chaoyang / Xue, Xianggui et al. | 2022
- 473
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Photophysical Properties of Benzophenone-Based TADF Emitters in Relation to Their Molecular StructureBas, Ekin Esme / Ulukan, Pelin / Monari, Antonio / Aviyente, Viktorya / Catak, Saron et al. | 2022
- 485
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Modeling the Conformer-Dependent Electronic Absorption Spectra and Photolysis Rates of Methyl Vinyl Ketone Oxide and Methacrolein OxideMcCoy, Julia C. / Léger, Spencer J. / Frey, Conrad F. / Vansco, Michael F. / Marchetti, Barbara / Karsili, Tolga N. V. et al. | 2022
- 497
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Substituent and Solvent Effects on the Photoisomerization of Cinnamate Derivatives: An XMS-CASPT2 StudyNomoto, Atsuro / Inai, Naoto / Yanai, Takeshi / Okuno, Yukihiro et al. | 2022
- 506
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Ground and Electronically Excited States of Main-Group-Metal-Doped B20 Double RingsAriyarathna, Isuru R. et al. | 2022
- 513
-
M(BO) k+1 – Anions: Novel Superhalogens Based on Boronyl LigandsSrivastava, Ambrish Kumar et al. | 2022
- 521
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Interplay Between Applied Force and Radical Attack in the Mechanochemical Chain Scission of Poly(acrylic acid)Robo, Michael T. / Collias, Dimitris / Zimmerman, Paul M. et al. | 2022
- 529
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Ligand Optimization of Exchange Interaction in Co(II) Dimer Single Molecule Magnet by Machine LearningRen, Sijin / Fonseca, Eric / Perry, William / Cheng, Hai-Ping / Zhang, Xiao-Guang / Hennig, Richard G. et al. | 2022
- 536
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Insight Into the Stability and Electronic and Optical Properties of N‑Heterocyclic Carbene Analogues of Halogen/Phosphine-Protected Au13 Superatomic ClustersWei, Jianyu / Kahlal, Samia / Halet, Jean-François / Saillard, Jean-Yves / Muñoz-Castro, Alvaro et al. | 2022
- 546
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Auxiliary Therapeutic Role of Cholinergic Agents: Mechanistic Insights into the Antioxidant Behavior of Alzheimer’s Disease DrugsPhanrang, Pynskhemborlang T. / Baruah, Prayasee / Chandra, Asit K. / Mitra, Sivaprasad et al. | 2022
- 557
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Photochemistry of 3,6-Didehydropyridazine BiradicalAn Untraceable Para Benzyne AnalogueSaraswat, Mayank / Ravi, Satyam / Shamasundar, K. R. / Venkataramani, Sugumar et al. | 2022
- 568
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ReaxFF Force Field Development for Gas-Phase hBN Nanostructure SynthesisLele, Aditya / Krstic, Predrag / van Duin, Adri C. T. et al. | 2022
- 583
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Intramolecular Proton Transfer in the Hydrogen Oxalate Anion and the Cooperativity Effects of the Low-Frequency Vibrations: A Driven Molecular Dynamics StudyBoutwell, Dalton / Pierre-Jacques, Dominick / Cochran, Olivia / Dyke, Jason / Salazar, Dayana / Tyler, Ciara / Kaledin, Martina et al. | 2022
- 593
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Vibrationally Resolved Absorption and Luminescence Spectra of Mass-Selected Free-Base and Zinc Phthalocyanine Radical Cations Isolated in Solid NeHaupa, Karolina A. / Krappel, Niklas P. / Strelnikov, Dmitry / Kappes, Manfred M. et al. | 2022
- 600
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Impact of Furan Substitution on the Optoelectronic Properties of Biphenylyl/Thiophene Derivatives for Light-Emitting TransistorsPraveen, Periyasamy Angamuthu / Muthuraja, Perumal / Gopinath, Purushothaman / Kanagasekaran, Thangavel et al. | 2022
- 608
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Performance of Vibrational Self-Consistent Field Theory for Accurate Potential Energy Surfaces: Fundamentals, Excited States, and IntensitiesRoy, Tapta Kanchan et al. | 2022
- 623
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Rotational Spectra of 2‑Ethynylpyridine and Its Monohydrate: Influence of the Ortho-Substitution on Ring Geometry and Intermolecular Hydrogen BondsWang, Xiujuan / Gao, Shuang / Chen, Junhua / Du, Weiping / Cheng, Wanying / Xu, Xuefang / Gou, Qian et al. | 2022
- 630
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Molecular Dynamics Study on the Condensation of PAH Molecules on Quasi Soot SurfacesZhou, Yuxin / Chu, Qingzhao / Hou, Dingyu / Chen, Dongping / You, Xiaoqing et al. | 2022
- 640
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Crystal Structure Prediction Using an Age-Fitness Multiobjective Genetic Algorithm and Coordination Number ConstraintsYang, Wenhui / Dilanga Siriwardane, Edirisuriya M. / Hu, Jianjun et al. | 2022
- 648
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Comment on “On the Accuracy of the Direct Method to Calculate pK a from Electronic Structure Calculations”Henni, A. / East, A. L. L. et al. | 2022
- 650
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Reply to the “Comment on ‘On the Accuracy of the Direct Method to Calculate pK a from Electronic Structure Calculations’”Ribeiro Dutra, Felipe / de Souza Silva, Cleuton / Custodio, Rogério et al. | 2022