Kroes G, Meyer J
Chem Sci. 2024; 16(2):480-506.
PMID: 39640030
PMC: 11616778.
DOI: 10.1039/d4sc06004k.
Ohad G, Hartstein M, Gould T, Neaton J, Kronik L
J Chem Theory Comput. 2024; .
PMID: 39137361
PMC: 11360138.
DOI: 10.1021/acs.jctc.4c00847.
Hartstein M, Ohad G, Kronik L
J Chem Theory Comput. 2024; 20(13):5510-5516.
PMID: 38842436
PMC: 11238539.
DOI: 10.1021/acs.jctc.4c00433.
Jana S, Smiga S, Constantin L, Samal P
J Phys Chem A. 2023; 127(41):8685-8697.
PMID: 37811903
PMC: 10591512.
DOI: 10.1021/acs.jpca.3c03976.
Linscott E, Colonna N, De Gennaro R, Nguyen N, Borghi G, Ferretti A
J Chem Theory Comput. 2023; 19(20):7097-7111.
PMID: 37610300
PMC: 10601481.
DOI: 10.1021/acs.jctc.3c00652.
Theoretical Analysis of Riboflavin Adsorption on Hexagonal Boron Nitride for Drug Delivery Applications: Unveiling the Influence of Point Defects.
Antipina L, Kotyakova K, Sorokin P
Int J Mol Sci. 2023; 24(14).
PMID: 37511405
PMC: 10380725.
DOI: 10.3390/ijms241411648.
Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms.
Vacondio S, Varsano D, Ruini A, Ferretti A
J Chem Theory Comput. 2022; 18(6):3703-3717.
PMID: 35561415
PMC: 9202310.
DOI: 10.1021/acs.jctc.2c00048.
Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals.
Prokopiou G, Hartstein M, Govind N, Kronik L
J Chem Theory Comput. 2022; 18(4):2331-2340.
PMID: 35369687
PMC: 9009176.
DOI: 10.1021/acs.jctc.2c00082.
Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells.
Belic J, Forster A, Menzel J, Buda F, Visscher L
Phys Chem Chem Phys. 2021; 24(1):197-210.
PMID: 34878470
PMC: 8694061.
DOI: 10.1039/d1cp04218a.
Band gaps of crystalline solids from Wannier-localization-based optimal tuning of a screened range-separated hybrid functional.
Wing D, Ohad G, Haber J, Filip M, Gant S, Neaton J
Proc Natl Acad Sci U S A. 2021; 118(34).
PMID: 34417292
PMC: 8403912.
DOI: 10.1073/pnas.2104556118.
Hole Polaron Migration in Bulk Phases of TiO Using Hybrid Density Functional Theory.
Carey J, Quirk J, McKenna K
J Phys Chem C Nanomater Interfaces. 2021; 125(22):12441-12450.
PMID: 34276864
PMC: 8279702.
DOI: 10.1021/acs.jpcc.1c03136.
From Kohn-Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential.
Kraisler E, Hodgson M, Gross E
J Chem Theory Comput. 2021; 17(3):1390-1407.
PMID: 33595312
PMC: 8363072.
DOI: 10.1021/acs.jctc.0c01093.
Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms.
Jana S, Smiga S, Constantin L, Samal P
J Chem Theory Comput. 2020; 16(12):7413-7430.
PMID: 33205659
PMC: 7735712.
DOI: 10.1021/acs.jctc.0c00823.
Simple and Accurate Exchange Energy for Density Functional Theory.
Chachiyo T, Chachiyo H
Molecules. 2020; 25(15).
PMID: 32751903
PMC: 7436057.
DOI: 10.3390/molecules25153485.
The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn-Sham Potential.
Amati M, Stoia S, Baerends E
J Chem Theory Comput. 2019; 16(1):443-452.
PMID: 31794657
PMC: 6964414.
DOI: 10.1021/acs.jctc.9b00981.
The Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy.
Golze D, Dvorak M, Rinke P
Front Chem. 2019; 7:377.
PMID: 31355177
PMC: 6633269.
DOI: 10.3389/fchem.2019.00377.
Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient.
Lehtola S
J Chem Theory Comput. 2019; 15(3):1593-1604.
PMID: 30653322
PMC: 6727215.
DOI: 10.1021/acs.jctc.8b01089.
Wigner high-electron-correlation regime of nonuniform density systems: A quantal-density-functional-theory study.
Achan D, Massa L, Sahni V
Phys Rev A. 2019; 90(2).
PMID: 30631238
PMC: 6324586.
DOI: 10.1103/PhysRevA.90.022502.
Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations.
Mei Y, Li C, Su N, Yang W
J Phys Chem A. 2018; 123(3):666-673.
PMID: 30589546
PMC: 6445661.
DOI: 10.1021/acs.jpca.8b10380.
Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average.
Giarrusso S, Vuckovic S, Gori-Giorgi P
J Chem Theory Comput. 2018; 14(8):4151-4167.
PMID: 29906106
PMC: 6096453.
DOI: 10.1021/acs.jctc.8b00386.