Q-Chem, Inc.

Don't forget to sign up for our upcoming Q-Chem User Workshop, happening this October! The workshop will provide a useful introduction to many Q-Chem features, including hands-on IQmol exercises. Register here: https://lnkd.in/gFJPjFeG

Bacteria and fungi use compounds called siderophores to accumulate iron. In this recent work, authors use Q-Chem's DFT and TD-DFT to identify the most likely configurations of these biologically relevant iron-chelating complexes, including ferric aerobactin and petrobactin, as well as their ferric photoproducts. "DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts" Sasha Gardner, Carl J. Carrano, Yuezhi Mao, Frithjof C. Küpper & Andrew L. Cooksy. BioMetals. https://lnkd.in/gZcMnGjk Want to try Q-Chem yourself? Request a free demo license here: https://lnkd.in/dvgMYge

Join us for the upcoming Q-Chem webinar from Aniket Mandal (OSU)! He'll be discussing his work implementing semi-empirical DFT/CIS in Q-Chem, along with a new parameterization specifically tailored for modeling X-ray spectroscopy. https://lnkd.in/eGnsgymU Read more about Aniket's DFT/CIS implementation and the new parameterization in the group's recent paper, which was published in The Journal of Chemical Physics earlier this year: https://lnkd.in/eee2Q_uR

Going to the 2024 ISTCP Congress next week? Don't miss the Q-Chem Users' Workshop, happening in-person on this Sunday, Oct 13! Meet with members of the Q-Chem team, learn about Q-Chem features, and participate in hands-on exercises. Register here: https://lnkd.in/gFJPjFeG

In this recent work, authors investigate the gas-phase photodissociation of Fe(CO)5 using experimental and theoretical techniques, showing for the first time that the reaction mechanism proceeds through triplet states rather than singlets as previously assumed. https://lnkd.in/gWjHewyz Want to learn more about this project? Check out our latest webinar, presented by Prof. Kevin Carter-Fenk, one of the authors on the paper: https://lnkd.in/eNN2VtPJ

How can better starting points provide more accurate simulations of X-ray absorption spectra? Find out by watching the 2024 Besley Award webinar, given by Kevin Carter-Fenk! Their webinar recording is now available for viewing on our website. https://lnkd.in/eNN2VtPJ

Congratulations to the Hammes-Schiffer group on their recent publication! This group uses Q-Chem's constrained DFT with a graphitic flake model to generate proton potentials; alongside simulations from other packages, this allows them to investigate a proton-coupled electron transfer (PCET) reaction, providing useful insights to the reaction mechanism. Their conclusions could aid in the future design of more efficient electrocatalysts! "Nonadiabatic Proton-Coupled Electron Transfer at a Graphitic Surface Immobilized Cobalt Porphyrin" Phillips Hutchison, Alexander V. Soudackov, and Sharon Hammes-Schiffer. ACS Catalysis. https://lnkd.in/gMPm6rBQ Interested in trying Q-Chem yourself? Click here to request a demo: https://lnkd.in/dvgMYge

Congratulations to Q-Chem developers Jonas Leitner, Adrian L. Dempwolff, and Andreas Dreuw on their recent publication! In their recent paper, linked below, they discuss their recent implementation of the fourth-order IP- and EA-ADC(4) methods for modeling electron ionization and attachment in Q-Chem. This new implementation provides significant improvements over the third-order equivalent for open-shell reference states. "Fourth-Order Algebraic Diagrammatic Construction for Electron Detachment and Attachment: The IP- and EA-ADC(4) Methods" Jonas Leitner, Adrian L. Dempwolff, and Andreas Dreuw. JPC A. https://lnkd.in/gzFprmWe Want to try out Q-Chem? Click here for a free demo: https://lnkd.in/dvgMYge Interested in becoming a Q-Chem developer? Find out more here: https://lnkd.in/ddzyd5Rn

Less than one month until ISTCP 2024! Don't miss our Q-Chem workshop, happening beforehand on October 13. Have you registered yet? Check out our website for details: https://lnkd.in/eNWtHCkU

In this preprint, authors create and manipulate a vibrational wavepacket in CBr4 using a laser. They use Q-Chem calculations to supplement the results they get from their experiments, offering a robust picture of how pump-pulse intensity affects the vibrational dynamics. "Attosecond Probing of Coherent Vibrational Dynamics in CBr4" Jen-Hao Ou, Diptarka Hait, Patrick Rupprecht, John E. Beetar, Todd J. Martínez, and Stephen R. Leone. Preprint. https://lnkd.in/g89KefS7 Interested in trying Q-Chem yourself? Get a free demo: https://q-chem.com/try/ Interested in getting a permanent license? Request a quote: https://lnkd.in/gKVt7CdM