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Computed electronic spectrum of 3 at CAM-B3LYP/def2-SVP and frontier... | Download Scientific Diagram
Computed electronic spectrum of 3 at CAM-B3LYP/def2-SVP and frontier... | Download Scientific Diagram

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

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

TD CAM-B3LYP and TD B3LYP S 1 total energy MEPs compared with RI-CC2... | Download Scientific Diagram
TD CAM-B3LYP and TD B3LYP S 1 total energy MEPs compared with RI-CC2... | Download Scientific Diagram

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

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)

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

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

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

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

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

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

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.,Journal of Chemical Theory and Computation - X-MOL
Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.,Journal of Chemical Theory and Computation - X-MOL

Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells | Scientific Reports
Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells | Scientific Reports

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

Los funcionales de intercambio y de correlación
Los funcionales de intercambio y de correlación

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

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

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

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

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

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

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