Computational Chemistry, DFT, Nature, NBO, Organic Chemistry, Paper, Reaction Mechanisms
Category: Computational Chemistry
160 Posts
AI, Artificial Intelligence, Computational Chemistry
How DeepSeek Can Revolutionize Computational Chemistry Research and Education
ACS, AI, Artificial Intelligence, Collaborations, Computational Chemistry, DFT, Inorganic Chemistry, Models, Research, Theoretical Chemistry, Thermodynamics
pka values for Arsonic Acids – New paper in ACS Omega
Computational Chemistry, Excited State, Photochemistry, Photosysnthesis, QChem, White papers
Restricted Active Space with Double Spin Flip (RAS-2SF) in Q-Chem 5.x
My Week with MS Maestro – Schrödinger Inc.
Coding, Computational Chemistry, Excited State, Fluorescence, Fluorescence Quenching, Photochemistry, Photosysnthesis, TD-DFT
UVeh-Vis v1.1 is now available
Computational Chemistry, Nobel Prize, Random thoughts
Predicting the ChemNobel 2023 – A C&EN conversation
Chemistry, Collaborations, Computational Chemistry, Literature, Organic Chemistry, Publications, RSC, RSC Advances, Theoretical Chemistry
Azahomocubanes – A New Paper in RSC Advances
Coding, Computational Chemistry, Excited State, Fluorescence, Photochemistry, Spectroscopy, TD-DFT, Theoretical Chemistry
Plotting UV-Vis spectra from QChem 5.0 calculations (UVeh-Vis)
Computational Chemistry, Excited State, Gaussian, Models, Quantum Mechanics, Theoretical Chemistry, White papers
Dr. Joaquin Barroso's Blog 