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Journal of Computational Chemistry|October 24, 2018
Polarizable force field parameterization and theoretical simulations of ThCl4 -LiCl molten saltsJian-Biao Liu, Xin Chen, Jun-Bo Lu, et al.Journal of Computational Chemistry|October 24, 2018
Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulationKentaro Matsumoto, Masayoshi Takayanagi, Yuichi Suzuki, et al.Journal of Computational Chemistry|October 27, 2018
Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systemsZhigang Ni, Wei Li, Shuhua LiJournal of Computational Chemistry|October 29, 2018
Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarksLihua Xu, Anshuman Kumar, Bryan M WongJournal of Computational Chemistry|October 29, 2018
A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation functionV S Sandeep Inakollu, Haibo YuJournal of Computational Chemistry|October 29, 2018
A systematic study of minima in alanine dipeptideVladimir Mironov, Yuri Alexeev, Vikram Khipple Mulligan, et al.Journal of Computational Chemistry|December 21, 2021
BF3 -Catalyzed Mukaiyama aldol reaction of acetaldehyde with 2-siloxy-1-propeneXuening Li, Ying Li, Yuanyuan Sun, et al.Journal of Computational Chemistry|March 19, 2019
DeepIon: Deep learning approach for classifying ion transporters and ion channels from membrane proteinsSemmy Wellem Taju, Yu-Yen OuJournal of Computational Chemistry|August 30, 2019
Efficient representation of the linear density-density response functionChristian Dreßler, Arne Scherrer, Paul Ahlert, et al.Journal of Computational Chemistry|August 15, 2019
Thermal Effect on Positive Patterned Self-Assembled Monolayer Grown from a Droplet of AlkanethiolArindam Sannyal, Joonkyung Jang, Md Shajahan, et al.Pageof 598