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G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation
G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation

Accurate prediction of the properties of materials using the CAM-B3LYP Density Functional
Accurate prediction of the properties of materials using the CAM-B3LYP Density Functional

Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives - ScienceDirect
Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives - ScienceDirect

Accurate prediction of the properties of materials using the CAM‐B3LYP density functional - Li - 2021 - Journal of Computational Chemistry - Wiley Online Library
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional - Li - 2021 - Journal of Computational Chemistry - Wiley Online Library

A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities - Physical Chemistry Chemical Physics (RSC Publishing)
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities - Physical Chemistry Chemical Physics (RSC Publishing)

Calculated absorption spectra of the L complex using CAM-B3LYP (green... | Download Scientific Diagram
Calculated absorption spectra of the L complex using CAM-B3LYP (green... | Download Scientific Diagram

PDF] A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) | Semantic Scholar
PDF] A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) | Semantic Scholar

Simple computational chemistry: DFT advices
Simple computational chemistry: DFT advices

Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations | The Journal of Physical Chemistry B
Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations | The Journal of Physical Chemistry B

Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory
Understanding DFT Calculations of Weak Interactions: Density-Corrected Density Functional Theory

Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen
Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen

PDF) Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate | Nuri Öztürk - Academia.edu
PDF) Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of P-Tert-Butylphenyl Salicylate | Nuri Öztürk - Academia.edu

Effect of Exchange–correlation Functionals on Ground State Geometries, Optoelectronic and Charge Transfer of Triphenylamine-ba
Effect of Exchange–correlation Functionals on Ground State Geometries, Optoelectronic and Charge Transfer of Triphenylamine-ba

On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional: The Journal of Chemical Physics: Vol 130, No 19
On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional: The Journal of Chemical Physics: Vol 130, No 19

2,3-cis-2R,3R-(−)-epiafzelechin-3-O-p-coumarate, a novel flavan-3-ol isolated from Fallopia convolvulus seed, is an estrogen receptor agonist in human cell lines | BMC Complementary Medicine and Therapies | Full Text
2,3-cis-2R,3R-(−)-epiafzelechin-3-O-p-coumarate, a novel flavan-3-ol isolated from Fallopia convolvulus seed, is an estrogen receptor agonist in human cell lines | BMC Complementary Medicine and Therapies | Full Text

Molecules | Free Full-Text | A Statistically Supported Antioxidant Activity DFT Benchmark—The Effects of Hartree–Fock Exchange and Basis Set Selection on Accuracy and Resources Uptake
Molecules | Free Full-Text | A Statistically Supported Antioxidant Activity DFT Benchmark—The Effects of Hartree–Fock Exchange and Basis Set Selection on Accuracy and Resources Uptake

Suggested reading: The quest for a universal density functional: The accuracy of density functionals across a broad spectrum of databases in chemistry. - ppt download
Suggested reading: The quest for a universal density functional: The accuracy of density functionals across a broad spectrum of databases in chemistry. - ppt download

Simple computational chemistry: DFT advices
Simple computational chemistry: DFT advices

DFT Modeling of Singlet-Triplet Spin Transitions in Ni(II)-based Macrocyclic-ligand Supramolecular Complexes
DFT Modeling of Singlet-Triplet Spin Transitions in Ni(II)-based Macrocyclic-ligand Supramolecular Complexes

Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives - ScienceDirect
Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives - ScienceDirect

Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study | SpringerLink
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study | SpringerLink

IJMS | Free Full-Text | Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory
IJMS | Free Full-Text | Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory

CAM-B3LYP/def2-TZVPP profiles of the potential energy surfaces for... | Download Scientific Diagram
CAM-B3LYP/def2-TZVPP profiles of the potential energy surfaces for... | Download Scientific Diagram

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
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

Prof. David J. Tozer - Durham University
Prof. David J. Tozer - Durham University

Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP - Physical Chemistry Chemical Physics (RSC Publishing)
Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP - Physical Chemistry Chemical Physics (RSC Publishing)

Evaluation of Common Theoretical Methods for Predicting Infrared Multiphotonic Dissociation Vibrational Spectra of Intramolecular Hydrogen-Bonded Ions | ACS Omega
Evaluation of Common Theoretical Methods for Predicting Infrared Multiphotonic Dissociation Vibrational Spectra of Intramolecular Hydrogen-Bonded Ions | ACS Omega

Stacking of nucleic acid bases: optimization of the computational approach—the case of adenine dimers | SpringerLink
Stacking of nucleic acid bases: optimization of the computational approach—the case of adenine dimers | SpringerLink

Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins
Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins

Plots of the CAM-B3LYP/6-311G(d,p) molecular orbitals contributing... | Download Scientific Diagram
Plots of the CAM-B3LYP/6-311G(d,p) molecular orbitals contributing... | Download Scientific Diagram

Systematic study on the TD-DFT calculated electronic circular dichroism spectra of chiral aromatic nitro compounds: A comparison of B3LYP and CAM- B3LYP - ScienceDirect
Systematic study on the TD-DFT calculated electronic circular dichroism spectra of chiral aromatic nitro compounds: A comparison of B3LYP and CAM- B3LYP - ScienceDirect