Cheminformatics Analysis of Dynamic WNK-InhibitorInteractions Posted on March 13, 2018December 10, 2024 by Anonymous
Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based Methods Posted on March 8, 2018December 10, 2024 by Anonymous
Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory Posted on March 5, 2018December 10, 2024 by Anonymous
Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and Methanol Posted on March 5, 2018December 10, 2024 by Anonymous
Quantum chemical pKa prediction for complex organic molecules Posted on March 5, 2018December 10, 2024 by Anonymous
Automated Transition State Search and Its Application to Diverse Types of Organic Reactions Posted on March 5, 2018December 10, 2024 by Anonymous
H-Mediated Magnetic Interactions between Layers in a 2D MnII-Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations Posted on January 30, 2018December 10, 2024 by Anonymous
Mechanistic Studies on NaHCO3 Hydrogenation and HCOOH Dehydrogenation Reactions Catalysed by a FeIILinear Tetraphosphine Complex Posted on January 30, 2018December 10, 2024 by Anonymous
Strategies for the Molecular Design of Donor-Acceptor-type Fluorescent Emitters for Efficient Deep Blue Organic Light Emitting Diodes Posted on January 30, 2018December 10, 2024 by Anonymous
Synthesis and characterization of phosphorescent isomeric iridium complexes with a rigid cyclometalating ligand Posted on January 30, 2018December 10, 2024 by Anonymous
A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene – A frequently used benzene derivative Posted on January 30, 2018December 10, 2024 by Anonymous
Complexes of Zn(II) and Cd(II) with 2-acetylpyridine -aminoguanidine – Syntheses, structures and DFT calculations Posted on January 30, 2018December 10, 2024 by Anonymous