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	13021.	Computational screening and characterization of putative vaccine candidates of Plasmodium vivax. [electronic resource] by Nanda Kumar, Y Jeyakodi, G Gunasekaran, K Jambulingam, P Producer: 20170224 In: Journal of biomolecular structure & dynamics vol. 34 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13022.	Computational design, functional analysis and antigenic epitope estimation of a novel hybrid of 12 peptides of hirudin and reteplase. [electronic resource] by Cai, Yingting Bao, Jingxiao Lao, Xingzhen Zheng, Heng Chen, Jianhua Yu, Rong Producer: 20160719 In: Journal of molecular modeling vol. 21 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13023.	Computational Analysis of SAXS Data Acquisition. [electronic resource] by Dong, Hui Kim, Jin Seob Chirikjian, Gregory S Producer: 20160603 In: Journal of computational biology : a journal of computational molecular cell biology vol. 22 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13024.	Simulations of thermodynamics and kinetics on rough energy landscapes with milestoning. [electronic resource] by Bello-Rivas, Juan M Elber, Ron Producer: 20161025 In: Journal of computational chemistry vol. 37 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13025.	Toward the Ultra-incompressible Carbon Materials. Computational Simulation and Experimental Observation. [electronic resource] by Kvashnina, Yu A Kvashnin, A G Popov, M Yu Kulnitskiy, B A Perezhogin, I A Tyukalova, E V Chernozatonskii, L A Sorokin, P B Blank, V D Producer: 20160505 In: The journal of physical chemistry letters vol. 6 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13026.	Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices. [electronic resource] by Yildiz, Dilan Bozkaya, Uğur Producer: 20160413 In: Journal of computational chemistry vol. 37 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13027.	Multiparticle moves in acceptance rate optimized Monte Carlo. [electronic resource] by Neumann, Tobias Danilov, Denis Wenzel, Wolfgang Producer: 20160218 In: Journal of computational chemistry vol. 36 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13028.	Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water. [electronic resource] by Partovi-Azar, Pouya Kühne, Thomas D Producer: 20151222 In: Journal of computational chemistry vol. 36 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13029.	Solid-state reaction as a mechanism of 1T ↔ 2H transformation in MoS2 monolayers. [electronic resource] by Ryzhikov, Maxim R Slepkov, Vladimir A Kozlova, Svetlana G Gabuda, Svyatoslav P Fedorov, Vladimir E Producer: 20151218 In: Journal of computational chemistry vol. 36 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13030.	Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method. [electronic resource] by Otsuka, Takao Okimoto, Noriaki Taiji, Makoto Producer: 20160817 In: Journal of computational chemistry vol. 36 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13031.	Ab initio spectroscopic characterization of borane, BH, in its X1Σ+ electronic state. [electronic resource] by Koput, Jacek Producer: 20160218 In: Journal of computational chemistry vol. 36 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13032.	Rational design of YAP WW1 domain-binding peptides to target TGFβ/BMP/Smad-YAP interaction in heterotopic ossification. [electronic resource] by Chen, Dong Liu, Shenghe Zhang, Wen Sun, Luyuan Producer: 20160811 In: Journal of peptide science : an official publication of the European Peptide Society vol. 21 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13033.	Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions. [electronic resource] by Nakano, Masahiko Yoshikawa, Takeshi Hirata, So Seino, Junji Nakai, Hiromi Publication details: Journal of computational chemistry 11 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)
	13034.	Phonon spectra, electronic, and thermodynamic properties of WS [electronic resource] by Evarestov, Robert A Bandura, Andrei V Porsev, Vitaly V Kovalenko, Alexey V Publication details: Journal of computational chemistry 11 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)
	13035.	Effect of a Tertiary Butyl Group on Polar Solvation Dynamics in Aqueous Solution: A Computational Approach. [electronic resource] by Heid, Esther Schröder, Christian Producer: 20180423 In: The journal of physical chemistry. B vol. 121 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13036.	A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integrals. [electronic resource] by Piccardo, Matteo Soncini, Alessandro 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)
	13037.	The extent of the glass transition from molecular simulation revealing an overcrank effect. [electronic resource] by Godey, François Fleury, Alexandre Ghoufi, Aziz Soldera, Armand Publication details: Journal of computational chemistry Feb 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)
	13038.	A systematic identification of species-specific protein succinylation sites using joint element features information. [electronic resource] by Hasan, Md Mehedi Khatun, Mst Shamima Mollah, Md Nurul Haque Yong, Cao Guo, Dianjing Producer: 20180308 In: International journal of nanomedicine vol. 12 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13039.	Halogen in materials design: Chloroammonium lead triiodide perovskite (ClNH [electronic resource] by Varadwaj, Pradeep R Varadwaj, Arpita Marques, Helder M Yamashita, Koichi Publication details: Journal of computational chemistry Sep 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)
	13040.	Mechanism of Direct C-H Arylation of Pyridine via a Transient Activator Strategy: A Combined Computational and Experimental Study. [electronic resource] by Jia, Feiyun Yin, Changzhen Zeng, Yang Sun, Rui Ge, Yi-Cen Xu, Dingguo Li, Ruixiang Chen, Hua Zhang, Chunchun Fu, Haiyan Publication details: The Journal of organic chemistry Sep 2018 In: The Journal of organic chemistry vol. 83 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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