Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 258, doi. 10.1002/jcc.26096
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 3
Results: 12
1
2
Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variability.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 247, doi. 10.1002/jcc.26095
- By:
- Publication type:
- Article
3
Efficient newton–raphson/singular value decomposition‐based optimization scheme with dynamically updated critical condition number for rapid convergence of weighted histogram analysis method equations.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 240, doi. 10.1002/jcc.26094
- By:
- Publication type:
- Article
4
Variational transition state theory rate constants and H/D kinetic isotope effects for CH<sub>3</sub> + CH<sub>3</sub>OCOH reactions.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 231, doi. 10.1002/jcc.26092
- By:
- Publication type:
- Article
5
A size‐modified poisson–boltzmann ion channel model in a solvent of multiple ionic species: Application to voltage‐dependent anion channel.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 218, doi. 10.1002/jcc.26091
- By:
- Publication type:
- Article
6
MDMS: Software Facilitating Performing Molecular Dynamics Simulations.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 266, doi. 10.1002/jcc.26090
- By:
- Publication type:
- Article
7
Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 203, doi. 10.1002/jcc.26089
- By:
- Publication type:
- Article
8
B, N‐co‐doped graphene‐supported Ir and Pt clusters for methane activation and C─C coupling: A density functional theory study.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 194, doi. 10.1002/jcc.26088
- By:
- Publication type:
- Article
9
Pseudodiagonalization‐based wavefunction optimization with contracted planewave basis functions.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 184, doi. 10.1002/jcc.26087
- By:
- Publication type:
- Article
10
Prediction of pK<sub>a</sub>s of Late Transition‐Metal Hydrides via a QM/QM Approach.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 171, doi. 10.1002/jcc.26057
- By:
- Publication type:
- Article
11
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. 165, doi. 10.1002/jcc.25884
- Publication type:
- Article
12
Cover Image, Volume 41, Issue 3.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 3, p. C1, doi. 10.1002/jcc.25883
- Publication type:
- Article