Channel address:
Categories:
Education
Language: English
Subscribers:
1.60K
Description from channel
A group dedicated to everything about theoretical and computational/quantum chemistry.
Please, write in English only. Be respectful always.
Ratings & Reviews
Reviews can be left only by registered users. All reviews are moderated by admins.
5 stars
0
4 stars
2
3 stars
0
2 stars
1
1 stars
0
The latest Messages 10
2022-04-27 02:44:33
By Stephan Grimme and co-workers:
Best Practice DFT Protocols for Basic Molecular Computational ChemistryNowadays, many chemical investigations can be supported theoretically by routine molecular structure calculations, conformer ensembles, reaction energies, barrier heights, and predicted spectroscopic properties. Such standard computational chemistry applications are most often conducted with density functional theory (DFT) and atom-centered atomic orbital basis sets implemented in many standard quantum chemistry software packages. This work aims to provide general guidance on the various technical and methodological aspects of DFT calculations for molecular systems, and how to achieve an optimal balance between accuracy, robustness, and computational efficiency through multi-level approaches. The main points discussed are the density functional, the atomic orbital basis sets, and the computational protocol to describe and predict experimental behavior properly. This is done in three main parts: Firstly, in the form of a step-by-step decision tree to guide the overall computational approach depending on the problem; secondly, using a recommendation matrix that addresses the most critical aspects regarding the functional and basis set depending on the computational task at hand (structure optimization, reaction energy calculations, etc.); and thirdly, by applying all steps to some representative examples to illustrate the recommended protocols and effect of methodological choices.
https://chemrxiv.org/engage/chemrxiv/article-details/625eb9c9742e9f89b7639c5b
67 views23:44
2022-04-25 23:14:36
Watch "Mathematical Foundations of Quantum Mechanics - Ch. 3: Why do we need a Hilbert Space? (TEASER#2)" on YouTube
131 views20:14
2022-04-24 05:47:54
Watch "Schrodinger Equation and the Wave Function (Full Course)" on YouTube
177 views02:47
2022-04-22 19:50:48
Stylish Academic Writing - Helen Sword
107 views16:50
2022-04-20 16:56:23
Reaction rates beyond transition state theory? The new platform Overreact (http://github.com/geem-lab/overreact) from the group of @CaramoriFinoto can use ORCA for the QM part and include tunneling, concentration and the whole microkinetics into the models. #compchem
https://onlinelibrary.wiley.com/doi/10.1002/jcc.26861
87 views13:56
2022-04-20 14:48:38
77 voters159 views11:48
2022-04-19 13:33:41
Study evaluates deep learning models that decode the functional properties of proteins
https://phys.org/news/2022-04-deep-decode-functional-properties-proteins.html
82 views10:33
2022-04-18 14:25:23
Fundamentals of moleular symmetry - Jensen
102 views11:25
2022-04-14 13:34:43
Researchers create a magnet made of one molecule
https://phys.org/news/2022-04-magnet-molecule.html
99 views10:34
2022-04-14 01:40:36
Open AccessA Practical Beginner’s Guide to Cyclic Voltammetryhttps://pubs.acs.org/doi/10.1021/acs.jchemed.7b00361
165 views22:40
C
