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The Journal of Physical Chemistry. B|March 25, 2020
Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT CalculationsAnshuman Kumar, Siobhan E Toal, David DiGuiseppi, et al.ACS Applied Materials & Interfaces|March 15, 2021
Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics SimulationsSharma S R K C Yamijala, Hyuna Kwon, Juchen Guo, et al.The Journal of Physical Chemistry. A|June 1, 2019
An Experimental and Modeling Study of Nanoparticle Formation and Growth from Dimethylamine and Nitric AcidSabrina Chee, Nanna Myllys, Kelley C Barsanti, et al.Acta Crystallographica. Section E, Structure Reports Online|January 5, 2011
(E)-2-{Eth-yl[4-(4-nitro-phenyl-diazen-yl)phen-yl]amino}ethyl anthracene-9-carboxyl-ateMark A Rodriguez, Thomas Zifer, Andrew L Vance, et al.Journal of the American Chemical Society|November 8, 2012
Synthesis, characterization, and computational studies of cycloparaphenylene dimersJianlong Xia, Matthew R Golder, Michael E Foster, et al.Journal of Computational Chemistry|December 24, 2022
Implementation of real-time TDDFT for periodic systems in the open-source PySCF software packageKota Hanasaki, Zulfikhar A Ali, Min Choi, et al.Journal of Chemical Theory and Computation|August 21, 2012
An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular MotionGuillaume Reinisch, Kenji Miki, Gérard L Vignoles, et al.Natural Product Communications|May 2, 2012
A quinoline based bis-urea receptor for anions: a selective receptor for hydrogen sulfateTiffany H Russ, Avijit Pramanik, Maryam E Khansari, et al.Journal of Chemical Theory and Computation|March 28, 2019
Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological SystemsSarah I Allec, Yijing Sun, Jianan Sun, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|September 11, 2012
Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental InvestigationBryan M Wong, David Lacina, Ida M B Nielsen, et al.Pageof 15