autoDIAS: a python tool for an automated distortion/interaction activation strain analysis
出版年份 2019 全文链接
标题
autoDIAS: a python tool for an automated distortion/interaction activation strain analysis
作者
关键词
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出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume -, Issue -, Pages -
出版商
Wiley
发表日期
2019-07-08
DOI
10.1002/jcc.26023
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Factors Controlling the Reactivity of Strained-Alkyne Embedded Cycloparaphenylenes
- (2019) Yago García-Rodeja et al. JOURNAL OF ORGANIC CHEMISTRY
- Chiral phosphoric acid catalysis: from numbers to insights
- (2018) Rajat Maji et al. CHEMICAL SOCIETY REVIEWS
- Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects
- (2018) Trevor A. Hamlin et al. CHEMISTRY-A EUROPEAN JOURNAL
- Understanding the Reactivity of Fullerenes Through the Activation Strain Model
- (2018) Israel Fernández EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
- Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions
- (2018) Trevor A. Hamlin et al. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
- Trifluoromethyl Vinyl Sulfide: A Building Block for the Synthesis of CF3S-Containing Isoxazolidines
- (2018) Alejandra Riesco-Domínguez et al. JOURNAL OF ORGANIC CHEMISTRY
- Acylation-Mediated ‘Kinetic Turn-On’ of 3-Amino-1,2,4,5-tetrazines
- (2018) Hannes Mikula et al. SYNLETT
- ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model
- (2018) Jalal Z. A. Laloo et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Mechanistically Guided Design of Ligands that Significantly Improve the Efficiency of CuH-Catalyzed Hydroamination Reactions
- (2018) Andy A Thomas et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels-Alder Reactions: The Importance of the Molecular Dipole Moment
- (2018) Zhanfeng Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Arylic C–X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends
- (2018) Pascal Vermeeren et al. Scientific Reports
- Chemoselectivity of Tertiary Azides in Strain-Promoted Alkyne-Azide Cycloadditions
- (2018) Dennis Svatunek et al. CHEMISTRY-A EUROPEAN JOURNAL
- Isonitriles as Stereoelectronic Chameleons: The Donor–Acceptor Dichotomy in Radical Additions
- (2018) Gabriel dos Passos Gomes et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Factors Controlling the Diels-Alder Reactivity of Hetero-1,3-Butadienes
- (2018) Song Yu et al. ChemistryOpen
- ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations
- (2017) Jalal Z. A. Laloo et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies
- (2017) Jorge Escorihuela et al. JOURNAL OF ORGANIC CHEMISTRY
- Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers
- (2017) Jan Kubelka et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ligand–Substrate Dispersion Facilitates the Copper-Catalyzed Hydroamination of Unactivated Olefins
- (2017) Gang Lu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electronic Effects on Room-Temperature, Gas-Phase C–H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge
- (2017) Helmut Schwarz et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Activation Mode and Origin of Selectivity in Chiral Phosphoric Acid-Catalyzed Oxacycle Formation by Intramolecular Oxetane Desymmetrizations
- (2017) Rajat Maji et al. ACS Catalysis
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- 1,3-Dipolar Cycloaddition with Diazo Groups: Noncovalent Interactions Overwhelm Strain
- (2016) Brian Gold et al. ORGANIC LETTERS
- Competing Noncovalent Interactions Control the Stereoselectivity of Chiral Phosphoric Acid Catalyzed Ring Openings of 3-Substituted Oxetanes
- (2016) Trevor J. Seguin et al. ACS Catalysis
- The activation strain model and molecular orbital theory: understanding and designing chemical reactions
- (2014) Israel Fernández et al. CHEMICAL SOCIETY REVIEWS
- Distortion/Interaction Analysis Reveals the Origins of Selectivities in Iridium-Catalyzed C–H Borylation of Substituted Arenes and 5-Membered Heterocycles
- (2014) Aaron G. Green et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Noyori Hydrogenation: Aromaticity, Synchronicity, and Activation Strain Analysis
- (2013) Olalla Nieto Faza et al. JOURNAL OF ORGANIC CHEMISTRY
- Explaining the Disparate Stereoselectivities of N-Oxide Catalyzed Allylations and Propargylations of Aldehydes
- (2012) Tongxiang Lu et al. ORGANIC LETTERS
- Alder-ene reaction: Aromaticity and activation-strain analysis
- (2011) Israel Fernández et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
- (2010) M. Valiev et al. COMPUTER PHYSICS COMMUNICATIONS
- Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions
- (2010) Franziska Schoenebeck et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study
- (2009) Franziska Schoenebeck et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Theoretical Bond Dissociation Energies of Halo-Heterocycles: Trends and Relationships to Regioselectivity in Palladium-Catalyzed Cross-Coupling Reactions
- (2009) Yeimy Garcia et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Covalent radii revisited
- (2008) Beatriz Cordero et al. DALTON TRANSACTIONS
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