@AZChem

https://xitter.cf/t.co/gGV7MT475Q

Joined May 2018
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🌟 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…
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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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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 Analysis of the epistemic dynamics created via the financialization of translational medicine and the effects of socializing private sector R&D risk. Translational Thinking...

mitpress.mit.edu
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And here is a nice review: pubs.acs.org/doi/full/10.102…

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

A large fraction of the undergraduate chemistry curriculum is devoted to the understanding of molecular structure and bonding using the various ideas devel

pubs.acs.org
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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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

Abstract. Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg−Kohn and Kohn−Sham

pubs.acs.org
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Well that explains the air quality. Hope these fires get contained. ucanr.edu/sites/fire/Safety/…
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hmmm . . . interesting. I wonder who encodes these. @gaussian
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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...

Abstract. We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop

pubs.acs.org
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Day 30 of #30daysofpapers #30days30Papers chemistry-europe.onlinelibra… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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Day 29 of #30daysofpapers #30days30Papers onlinelibrary.wiley.com/doi/… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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Day 28 of #30daysofpapers #30days30Papers aip.scitation.org/doi/10.106… @Samdig @hharb_92 @SamanthaBidwell @HolidayVinny @LeanoRemi #chemtwitter #ucmerced
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

Conspectus. The great diversity and richness of transition metal chemistry, such as the features of an open d-shell, opened a way to numerous areas of scie

pubs.acs.org
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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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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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

Abstract. Spin-state energetics of metalloporphyrins and heme groups is elucidated by performing high-level coupled cluster calculations for their simplifi

pubs.acs.org
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