Progress in Electronic-Structure Based Computational Methods: From Small Molecules to Large Molecular Systems of Biological Significance (English)
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- New search for: Bytautas, Laimutis
- New search for: Klein, Douglas J.
- New search for: Tzeli, Demeter
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In:
Frontiers in Computational Chemistry Volume: 6
;
Chapter: 6
;
2022
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ISBN:
- Article/Chapter (Book) / Electronic Resource
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Title:Progress in Electronic-Structure Based Computational Methods: From Small Molecules to Large Molecular Systems of Biological Significance
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Contributors:Bytautas, Laimutis ( author ) / Klein, Douglas J. ( author ) / Tzeli, Demeter ( author ) / Ferrer, Maxime ( author ) / Elguero, José ( author ) / Alkorta, Ibon ( author ) / Enrich, Josep M. Oliva ( author )
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Published in:Frontiers in Computational Chemistry Volume: 6 ; Chapter: 6
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Publisher:
- New search for: Bentham Science Publishers
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Publication date:2022
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ISBN:
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DOI:
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Type of media:Article/Chapter (Book)
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Type of material:Electronic Resource
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Language:English
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Keywords:Polyenes , Excited Electronic States , Molecular Toxicity , Configuration Interaction , Renormalization Group Approach , Molecular Dynamics , Molecular Mechanics , Electron Correlation , Quantum Chemistry , Ellipticine/DNA Complex , Quantum Mechanics , Electronic Structure , Perboranated Azoles , Enzymes , Green Fluoroprotein Chromophore , Proteins , Ground Electronic States , Multiscale Models of Complex Chemical Systems , Symmetry-Adapted Perturbation Theory , Novel Heteroborane Compounds , Potential Energy Surfaces , pH , Seniority Number , Toxicology , Molecular Interaction Energies , Reaction Coordinate , Dimethylmercury , Density Functional Theory , Perboranated Azines , β-carotene.
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Source:
Table of contents eBook
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.
- 1
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Computer-Aided Molecular Design in Computational ChemistryYaqoob, Munazzah / Abbasi, Mahvish / Anwar, Hira / Iqbal, Javed / Iqbal, Muhammad Adnan et al. | 2022
- 2
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Role of Ensemble Conformational Sampling Using Molecular Docking & Dynamics in Drug DiscoveryDhaval, Patel / Rajkishan, Thakor / Athar, Mohd / Jha, Prakash et al. | 2022
- 3
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Molecular Dynamics Applied to Discover Antiviral AgentsNascimento, Igor José dos Santos / Aquino, Thiago Mendonça de / Júnior, Edeildo Ferreira da Silva et al. | 2022
- 4
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Pharmacophore Modeling Approach in Drug Discovery Against the Tropical Infectious Disease MalariaManhas, Anu / Kediya, Siddhi / Jha, Prakash C. et al. | 2022
- 5
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Advances in Computational Network Pharmacology for Traditional Chinese Medicine (TCM) ResearchHuang, Yu-Xi / Yue, Shi-Jun / Wang, Wen-Xiao / Tang, Yu-Ping et al. | 2022
- 6
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Progress in Electronic-Structure Based Computational Methods: From Small Molecules to Large Molecular Systems of Biological SignificanceBytautas, Laimutis / Klein, Douglas J. / Tzeli, Demeter / Ferrer, Maxime / Elguero, José / Alkorta, Ibon / Enrich, Josep M. Oliva et al. | 2022