Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications | SpringerLink
Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory | Journal of Chemical Theory and Computation
Effect of Exchange–correlation Functionals on Ground State Geometries, Optoelectronic and Charge Transfer of Triphenylamine-ba
Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes: The Journal of Chemical Physics: Vol 136, No 22
Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches - Ishikawa - 2019 - Journal of Computational Chemistry - Wiley Online Library
How many processors and how much memory should I request for a Gaussian calculation? - Q&A - Ask.Cyberinfrastructure
Plots of the CAM-B3LYP/6-311G(d,p) molecular orbitals contributing... | Download Scientific Diagram
Calculated UV-visible spectra for DPP, PCBM and PDPPCBM using CAM-B3LYP... | Download Scientific Diagram
Computational study of linear carbon chain based organic dyes for dye sensitized solar cells - RSC Advances (RSC Publishing) DOI:10.1039/D2RA06767F
Simple computational chemistry: DFT advices
Systematic study on the TD-DFT calculated electronic circular dichroism spectra of chiral aromatic nitro compounds: A comparison of B3LYP and CAM- B3LYP - ScienceDirect
Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives - ScienceDirect
Simulated (TD-CAM-B3LYP/aug-cc-pVDZ) FUV-DUV spectrum of a-crystalline... | Download Scientific Diagram