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Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?
National licenceRoyal Society of Chemistry | 2014| -
Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions
Online Contents | 2013| -
A universal approach for continuum solvent pK a calculations: are we there yet?
Springer Verlag | 2009| -
The Distal Effect of N-Electron-withdrawing Groups on the Stability of Peptide Carbon Radicals
Online Contents | 2011| -
A universal approach for continuum solvent pKa calculations: are we there yet?
Online Contents | 2009| -
Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction Thermochemistry
American Chemical Society | 2023| -
High-Level Quantum Chemical Prediction of C–F Bond Dissociation Energies of Perfluoroalkyl Substances
American Chemical Society | 2023| -
Visualization of Validity Ranges for Acid Approximations: Error Contour Plots as a Function of Concentration and K a
American Chemical Society | 2023| -
MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4Zn
Free accessSpringer Verlag | 2023| -
Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction
American Chemical Society | 2019| -
Accelerating the Calculation of Solute–Solvent Interaction Energies through Systematic Molecular Fragmentation
American Chemical Society | 2019| -
pK a Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures
American Chemical Society | 2009|
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