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	13361.	Alchemical Predictions for Computational Catalysis: Potential and Limitations. [electronic resource] by Saravanan, Karthikeyan Kitchin, John R von Lilienfeld, O Anatole Keith, John A Producer: 20180205 In: The journal of physical chemistry letters vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13362.	Early emergence of negative regulation of the tyrosine kinase Src by the C-terminal Src kinase. [electronic resource] by Taskinen, Barbara Ferrada, Evandro Fowler, Douglas M Producer: 20171219 In: The Journal of biological chemistry vol. 292 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13363.	A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level. [electronic resource] by DasGupta, Debarati Mandalaparthy, Varun Jayaram, Bhyravabhotla Producer: 20190624 In: Journal of computational chemistry vol. 38 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13364.	Relevance of the DFT method to study expanded porphyrins with different topologies. [electronic resource] by Torrent-Sucarrat, Miquel Navarro, Sara Cossío, Fernando P Anglada, Josep M Luis, Josep M Publication details: Journal of computational chemistry 12 2017 In: Journal of computational chemistry vol. 38 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13365.	The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density. [electronic resource] by Ferreira, Lizé-Mari Eaby, Alan Dillen, Jan Publication details: Journal of computational chemistry 12 2017 In: Journal of computational chemistry vol. 38 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13366.	Web-4D-QSAR: A web-based application to generate 4D-QSAR descriptors. [electronic resource] by Ataide Martins, João Paulo Rougeth de Oliveira, Marco Antônio Oliveira de Queiroz, Mário Sérgio Producer: 20190909 In: Journal of computational chemistry vol. 39 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13367.	Hydride-Triel Bonds. [electronic resource] by Jabłoński, Mirosław Publication details: Journal of computational chemistry Jul 2018 In: Journal of computational chemistry vol. 39 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13368.	Interpretation of ANN-based QSAR models for prediction of antioxidant activity of flavonoids. [electronic resource] by Žuvela, Petar David, Jonathan Wong, Ming Wah Producer: 20190918 In: Journal of computational chemistry vol. 39 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13369.	Efficient Corrections for DFT Noncovalent Interactions Based on Ensemble Learning Models. [electronic resource] by Li, Wenze Miao, Wei Cui, Jingxia Fang, Chao Su, Shunting Li, Hongzhi Hu, LiHong Lu, Yinghua Chen, GuanHua Producer: 20200717 In: Journal of chemical information and modeling vol. 59 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13370.	Finite-Temperature Dimer Method for Finding Saddle Points on Free Energy Surfaces. [electronic resource] by Zhang, Huan Qiu, Lili Hu, Dan Publication details: Journal of computational chemistry Jul 2019 In: Journal of computational chemistry vol. 40 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13371.	Oligodepsipeptide (nano)carriers: Computational design and analysis of enhanced drug loading. [electronic resource] by Brunacci, Nadia Neffe, Axel T Wischke, Christian Naolou, Toufik Nöchel, Ulrich Lendlein, Andreas Producer: 20200824 In: Journal of controlled release : official journal of the Controlled Release Society vol. 301 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13372.	Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH [electronic resource] by Hattab, Awatef Dhaouadi, Zoubeida Malloum, Alhadji Fifen, Jean Jules Lahmar, Souad Russo, Nino Sicilia, Emilia Producer: 20200515 In: Journal of computational chemistry vol. 40 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13373.	Incremental solver for orbital-free density functional theory. [electronic resource] by Rousse, François Redon, Stéphane Publication details: Journal of computational chemistry Sep 2019 In: Journal of computational chemistry vol. 40 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13374.	Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach. [electronic resource] by Nakata, Hiroya Bai, Shandan Publication details: Journal of computational chemistry Sep 2019 In: Journal of computational chemistry vol. 40 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13375.	MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. [electronic resource] by Olsen, Jógvan Magnus Haugaard Bolnykh, Viacheslav Meloni, Simone Ippoliti, Emiliano Bircher, Martin P Carloni, Paolo Rothlisberger, Ursula Publication details: Journal of chemical theory and computation Jun 2019 In: Journal of chemical theory and computation vol. 15 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13376.	In Silico Study of the Resistance to Organophosphorus Pesticides Associated with Point Mutations in Acetylcholinesterase of Lepidoptera: [electronic resource] by Reyes-Espinosa, Francisco Méndez-Álvarez, Domingo Pérez-Rodríguez, Miguel A Herrera-Mayorga, Verónica Juárez-Saldivar, Alfredo Cruz-Hernández, María A Rivera, Gildardo Producer: 20191029 In: International journal of molecular sciences vol. 20 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13377.	The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters. [electronic resource] by Hayashi, Taku Lee, Ka Hung Iida, Hiroki Yashima, Eiji Irle, Stephan Hijikata, Yuh Producer: 20200515 In: Journal of computational chemistry vol. 40 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13378.	Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH [electronic resource] by Thomas, Aaron M He, Chao Zhao, Long Galimova, Galiya R Mebel, Alexander M Kaiser, Ralf I Publication details: The journal of physical chemistry. A May 2019 In: The journal of physical chemistry. A vol. 123 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13379.	Combined use of tandem mass spectrometry and computational chemistry to study 2H-chromenes from Piper aduncum. [electronic resource] by Souza, Amauri Alves Vessecchi, Ricardo Castro-Gamboa, Ian Furlan, Maysa Producer: 20190820 In: Journal of mass spectrometry : JMS vol. 54 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13380.	Halogen bonding with the halogenabenzene bird structure, halobenzene, and halocyclopentadiene. [electronic resource] by Cates, Emma L van Mourik, Tanja Producer: 20200515 In: Journal of computational chemistry vol. 40 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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