@AZChem profile picture
AZ @AZChem

azchemie.com/

Joined May 2018
  • Tweets 156
  • Following 34
  • Followers 29
6 Photos and videos
AZ retweeted
Ali Abou Taka @aaboutaka
30 Apr 2024
🌟 Thrilled to share our latest study on protonated pentapeptides YGGFL & FGGYL! Under cryo-cooled conditions, we’ve uncovered unique fragmentation pathways and the critical role of intersystem crossing. Dive into the details! 🧬💡 #photochemistry | pubs.acs.org/doi/10.1021/jac…

Site-Specific Photochemistry along a Protonated Peptide Scaffold

We present a detailed study of the time-dependent photophysics and photochemistry of a known conformation of the two protonated pentapeptides Leu-enkephalin (Tyrosine-Glycine-Glycine-Phenylalanine-...

pubs.acs.org
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AZ @AZChem
9 Jun 2019
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AZ @AZChem
24 Aug 2022
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AZ @AZChem
13 Jul 2023
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AZ retweeted
Ali Abou Taka @aaboutaka
22 Dec 2021
A perfect way to end 2021! Check our interesting work --> "Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization" onlinelibrary.wiley.com/doi/… #CompChem #QuantumChem

Using projection operators with maximum overlap methods to simplify challenging self‐consistent...

Maximum overlap methods are effective tools for optimizing challenging ground- and excited-state wave functions using models such as Hartree-Fock and Kohn-Sham density functional theory. Using a...

onlinelibrary.wiley.com
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AZ @AZChem
19 Jan 2021
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AZ @AZChem
5 Jan 2021
Just finished an outstanding book. Highly recommend if you're interesting in the early history of quantum chemistry. mitpress.mit.edu/books/neith…

Book Details

MIT Press - Book Details A macro and micro-level analysis of the epistemic dynamics created via the financialization of translational medicine and the effects of socializing private sector R&D risk....

mitpress.mit.edu
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AZ @AZChem
5 Jan 2021
And here is a nice review: pubs.acs.org/doi/full/10.102…

Review of Neither Physics nor Chemistry: A History of Quantum Chemistry

pubs.acs.org
AZ @AZChem
9 Oct 2020
An insightful study on how wavefunction choice can substantially change the apparent contributions of static and dynamic correlation to chemical bonding. Definitely worth a read. aip.scitation.org/doi/10.106…
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AZ @AZChem
25 Sep 2020
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AZ @AZChem
30 Aug 2020
well-written and informative pubs.acs.org/doi/10.1021/ct8…

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg−Kohn and Kohn−Sham theorems were proven for a Hamiltonian that is not...

pubs.acs.org
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AZ @AZChem
19 Aug 2020
Well that explains the air quality. Hope these fires get contained. ucanr.edu/sites/fire/Safety/…
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AZ @AZChem
17 Aug 2020
hmmm . . . interesting. I wonder who encodes these. @gaussian
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AZ @AZChem
10 Jul 2020
Day 1 of #30daysofpapers #30days30Papers pubs.acs.org/doi/10.1021/ct5… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potent...

We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical...

pubs.acs.org
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AZ @AZChem
8 Aug 2020
Day 30 of #30daysofpapers #30days30Papers chemistry-europe.onlinelibra… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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AZ @AZChem
8 Aug 2020
Day 29 of #30daysofpapers #30days30Papers onlinelibrary.wiley.com/doi/… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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AZ @AZChem
6 Aug 2020
Day 28 of #30daysofpapers #30days30Papers aip.scitation.org/doi/10.106… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
AZ @AZChem
6 Aug 2020
Day 27 (Late!) of #30daysofpapers #30days30Papers pubs.acs.org/doi/10.1021/acs… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced

Spinning around in Transition-Metal Chemistry

ConspectusThe great diversity and richness of transition metal chemistry, such as the features of an open d-shell, opened a way to numerous areas of scientific research and technological applicatio...

pubs.acs.org
AZ @AZChem
6 Aug 2020
Day 26 (Late!) of #30daysofpapers #30days30Papers journals.aps.org/pr/abstract… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced

Improved Quantum Theory of Many-Electron Systems. I. Construction of Eigenfunctions of ${\stackre...

A general method of obtaining many-electron wave functions which are eigenfunctions of ${\stackrel{^}{S}}^{2}$ and which also satisfy Pauli's principle is developed. This method is based on the...

journals.aps.org
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AZ @AZChem
3 Aug 2020
Day 25 of #30daysofpapers #30days30Papers aip.scitation.org/doi/10.106… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced

Molecular Partition Functions in Terms of Local Properties

The classical partition function for a polyatomic molecule is obtained in a form which has, for each atom, a factor that corresponds to free translational motio

pubs.aip.org
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AZ @AZChem
3 Aug 2020
Day 24 of #30daysofpapers #30days30Papers pubs.acs.org/doi/10.1021/ct5… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced

Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations

Spin-state energetics of metalloporphyrins and heme groups is elucidated by performing high-level coupled cluster calculations for their simplified mimics. An efficient computational protocol is...

pubs.acs.org
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