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Journal of Computational Chemistry|October 1, 2019
Mechanism and Stereoselectivity of the Elementometalation Process of Activated Alkyne RCCR(RCO2 Me) by Cp2 TaH3Jia Wang, Xiaoyan Li, Shijun Zheng, et al.Journal of Computational Chemistry|October 3, 2019
Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation EnergiesPi A B Haase, Rasmus Faber, Patricio F Provasi, et al.Journal of Computational Chemistry|September 14, 2019
Improved Modeling of Cation-π and Anion-Ring Interactions Using the Drude Polarizable Empirical Force Field for ProteinsFang-Yu Lin, Alexander D MacKerellJournal of Computational Chemistry|September 13, 2019
Quantum Chemical Methods for Modeling Covalent Modification of Biological ThiolsErnest Awoonor-Williams, William C Isley, Stephen G Dale, et al.Journal of Computational Chemistry|February 17, 2021
Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing orderMarvin Hoffmann, Andreas DreuwJournal of Computational Chemistry|January 28, 2021
porE: A code for deterministic and systematic analyses of porositiesKai Trepte, Sebastian SchwalbeJournal of Computational Chemistry|February 14, 2021
Application of artificial neural network and global optimization techniques for high throughput modeling of the crystal structure of stannites and kesteritesGrzegorz Matyszczak, Krzysztof ZbereckiJournal of Computational Chemistry|February 22, 2021
Efficient hierarchical models for reactivity of organic layers on semiconductor surfacesJan-Niclas Luy, Mahlet Molla, Lisa Pecher, et al.Journal of Computational Chemistry|February 22, 2021
To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MCAlexei Nikitin, Vladislava Milchevskaya, Alexander LyubartsevJournal of Computational Chemistry|October 28, 2016
Using polarizable POSSIM force field and fuzzy-border continuum solvent model to calculate pK(a) shifts of protein residuesIty Sharma, George A KaminskiPageof 598