pK-Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous pKa Values of Weak and Strong Acids

2020 ◽  
Vol 124 (43) ◽  
pp. 9061-9074
Author(s):  
Roshni W. Pereira ◽  
Raghunath O. Ramabhadran
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Black Box ◽  
Implicit Solvation ◽  
Functional Theory ◽  
Pka Values ◽  
Solvation Models ◽  
Aqueous Pka ◽  
Box Method ◽  
Strong Acids

Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy

2020 ◽  
Vol 44 (20) ◽  
pp. 8545-8553
Author(s):  
Sheena Agarwal ◽  
Shweta Mehta ◽  
Kavita Joshi
Keyword(s):  
Density Functional Theory ◽  
Interaction Energy ◽  
Density Functional ◽  
Black Box ◽  
Functional Theory ◽  
Properties Of Materials ◽  
Insight Into

Density functional theory (DFT) is currently one of the most accurate and yet practical theories used to gain insight into the properties of materials.

scholarly journals Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

2015 ◽  
Vol 17 (18) ◽  
pp. 12367-12367
Author(s):  
Tong Zhu ◽  
Xiao He ◽  
John Z. H. Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Calculation ◽  
Chem Phys ◽  
Implicit Solvation ◽  
Functional Theory ◽  
Nmr Chemical Shifts ◽  
Theory Calculation ◽  
Phys Chem Chem Phys

Correction for ‘Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation’ by Tong Zhu et al., Phys. Chem. Chem. Phys., 2012, 14, 7837–7845.

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

2017 ◽  
Vol 19 (26) ◽  
pp. 16969-16978 ◽  
Author(s):  
Trevor A. Hamlin ◽  
Jordi Poater ◽  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Model Systems ◽  
Structure Stability ◽  
Implicit Solvation ◽  
Base Pairs ◽  
Functional Theory ◽  
Dna Base ◽  
Dna Base Pairs

We have computationally analyzed a comprehensive series of Watson–Crick and mismatched B-DNA base pairs, in the gas phase and in several solvents, including toluene, chloroform, ammonia, methanol and water, using dispersion-corrected density functional theory and implicit solvation.

Sign in / Sign up

Export Citation Format

Share Document