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Journal of Computational Chemistry|November 11, 2018
Theoretical study of lanthanide-based in vivo luminescent probes for detecting hydrogen peroxideMiho Hatanaka, Tomonari WakabayashiJournal of Computational Chemistry|November 11, 2018
Massively parallelization strategy for material simulation using high-dimensional neural network potentialCheng Shang, Si-Da Huang, Zhi-Pan LiuJournal of Computational Chemistry|February 25, 2017
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3Saswata Dasgupta, John M HerbertJournal of Computational Chemistry|February 25, 2017
Calculations of solid-state 43 Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionalsSean T Holmes, Shi Bai, Robbie J Iuliucci, et al.Journal of Computational Chemistry|March 1, 2017
Modeling adsorbate-induced property changes of carbon nanotubesLynn Groß, Marc Philipp Bahlke, Torben Steenbock, et al.Journal of Computational Chemistry|April 6, 2017
A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12 C12 nanostructureZhifeng Lin, Tian Lu, Xun-Lei DingJournal of Computational Chemistry|February 26, 2017
Systematic derivation of implicit solvent models for the study of polymer collapseBin Song, Nathaniel Charest, Herbert Alexander Morriss-Andrews, et al.Journal of Computational Chemistry|February 19, 2019
Investigation of two-dimensional hf-based MXenes as the anode materials for li/na-ion batteries: A DFT studyZhifang Yang, Yanping Zheng, Wenliang Li, et al.Journal of Computational Chemistry|March 5, 2019
Stalis: A Computational Method for Template-Based Ab Initio Ligand DesignHui Sun Lee, Wonpil ImJournal of Computational Chemistry|March 29, 2019
Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te)Isuru R Ariyarathna, Evangelos MiliordosPageof 598