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	1.	Assessment of SAPT(DFT) with meta-GGA functionals. [electronic resource] by Hapka, Michał Modrzejewski, Marcin Chałasiński, Grzegorz Szczęśniak, Małgorzata M Producer: 20210106 In: Journal of molecular modeling vol. 26 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	2.	Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources. [electronic resource] by Willems, Henriëtte De Cesco, Stephane Svensson, Fredrik Producer: 20210104 In: Journal of medicinal chemistry vol. 63 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	3.	Software to obtain spatially localized functions from different radial functions. [electronic resource] by Sánchez-Márquez, Jesús García, Victor Zorrilla, David Fernández, Manuel Producer: 20210707 In: Journal of computer-aided molecular design vol. 34 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	4.	VMD Store-A VMD Plugin to Browse, Discover, and Install VMD Extensions. [electronic resource] by Fernandes, Henrique S Sousa, Sérgio F Cerqueira, Nuno M F S A Producer: 20201007 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)
	5.	Vibrations of the guanine-cytosine pair in chloroform: an anharmonic computational study. [electronic resource] by Green, James A Improta, Roberto Producer: 20200313 In: Physical chemistry chemical physics : PCCP vol. 22 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	6.	Women Make COMP: Mentoring the Next Generation of Women in Computational Chemistry. [electronic resource] by Palermo, Giulia Armacost, Kira A Nagan, Maria C Producer: 20200904 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)
	7.	Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods. [electronic resource] by Yepes, Diana Neese, Frank List, Benjamin Bistoni, Giovanni Producer: 20201116 In: Journal of the American Chemical Society vol. 142 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	8.	Glycerol as Alternative Co-Solvent for Water Extraction of Polyphenols from [electronic resource] by Huamán-Castilla, Nils Leander Mariotti-Celis, María Salomé Martínez-Cifuentes, Maximiliano Pérez-Correa, José Ricardo Producer: 20210317 In: Biomolecules vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	9.	This issue: Drug Design Data Resource Grand Challenge 4, first of two issues. [electronic resource] by Gilson, Michael K Producer: 20200814 In: Journal of computer-aided molecular design vol. 33 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	10.	Reduction of 1,2,3-trichloropropane (TCP): pathways and mechanisms from computational chemistry calculations. [electronic resource] by Torralba-Sanchez, Tifany L Bylaska, Eric J Salter-Blanc, Alexandra J Meisenheimer, Douglas E Lyon, Molly A Tratnyek, Paul G Producer: 20200731 In: Environmental science. Processes & impacts vol. 22 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	11.	Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes χ-CD·B [electronic resource] by Li, Zhipeng Jiang, Yanrong Yuan, Qinqin Warneke, Jonas Hu, Zhubin Yang, Yan Sun, Haitao Sun, Zhenrong Wang, Xue-Bin Producer: 20200417 In: Physical chemistry chemical physics : PCCP vol. 22 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	12.	Analysis of the Physicochemical Properties of Acaricides Based on Lipinski's Rule of Five. [electronic resource] by Chen, Xiaoxia Li, Hao Tian, Lichao Li, Qinwei Luo, Jinxiang Zhang, Yongqiang Producer: 20211007 In: Journal of computational biology : a journal of computational molecular cell biology vol. 27 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13.	Interactions of Amino Acids and Aminoxazole Derivatives: Cocrystal Formation and Prebiotic Implications Enabled by Computational Analysis. [electronic resource] by Lavado, Nieves de la Concepción, Juan García Babiano, Reyes Cintas, Pedro Light, Mark E Producer: 20200225 In: Origins of life and evolution of the biosphere : the journal of the International Society for the Study of the Origin of Life vol. 49 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	14.	Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study. [electronic resource] by Brovarets', Ol'ha O Hovorun, Dmytro M Producer: 20200406 In: PloS one vol. 14 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	15.	Theoretical Investigation of Energetic Salts with Pentazolate Anion. [electronic resource] by Wang, Hao-Ran Zhang, Chong Hu, Bing-Cheng Ju, Xue-Hai Producer: 20210203 In: Molecules (Basel, Switzerland) vol. 25 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	16.	Effect of space diffuser on flow characteristics of a centrifugal pump by computational fluid dynamic analysis. [electronic resource] by Liu, Ying-Yuan Yang, Gang Xu, Ying Peng, Fan Wang, Le-Qin Producer: 20200424 In: PloS one vol. 15 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	17.	Acceleration of Inverse Molecular Design by Using Predictive Techniques. [electronic resource] by Teunissen, Jos L De Proft, Frank De Vleeschouwer, Freija Producer: 20200813 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)
	18.	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)
	19.	Revisiting the Relationship Between Correlation Coefficient, Confidence Level, and Sample Size. [electronic resource] by Yang, Qifan Su, Minyi Li, Yan Wang, Renxiao Producer: 20201007 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)
	20.	Computational and Synthetic Investigation of Cationic Rearrangement in the Putative Biosynthesis of Justicane Triterpenoids. [electronic resource] by Elkin, Masha Scruse, Anthony C Turlik, Aneta Newhouse, Timothy R Producer: 20200813 In: Angewandte Chemie (International ed. in English) vol. 58 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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Your search returned 95 results.