Q-Chem 2024 Developer Highlights

Happy New Year from Q-Chem! As we welcome 2025, we want to celebrate the accomplishments of our Q-Chem developers over the past year. We have compiled a list of highlighted journal publications from Q-Chem developers in 2024; check them out to discover what some of our developer groups have been working on!

Please note that the list below is not comprehensive, so if you would like to see a specific journal article highlighted on this list, please reach out to shouck@q-chem.com. Thanks to all of you for your contributions to Q-Chem, and best wishes for 2025!

• Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in Acetylacetone
  Juan E. Arias-Martinez, Hamlin Wu, and Martin Head-Gordon.
  Journal of Chemical Theory and Computation. January 2024.
• Squeezed Protons and Infrared Plasmonic Resonance Energy Transfer
  Tao E. Li, Eno Paenurk, and Sharon Hammes-Schiffer.
  The Journal of Physical Chemistry Letters. January 2024.
• Mechanistic Insights into the Origins of Selectivity in a Cu-Catalyzed C–H Amidation Reaction
  Alistair J. Sterling, Nicodemo R. Ciccia, Yifan Guo, John F. Hartwig, and Martin Head-Gordon.
  Journal of the American Chemical Society. February 2024.
• Chemical Bonding and the Role of Node-Induced Electron Confinement
  Alistair J. Sterling, Daniel S. Levine, Abdulrahman Aldossary, and Martin Head-Gordon.
  Journal of the American Chemical Society. March 2024.
• Antioxidative Triplet Excitation Energy Transfer in Bacterial Reaction Center Using a Screened Range Separated Hybrid Functional
  Khadiza Begam, Huseyin Aksu, and Barry D. Dunietz.
  The Journal of Physical Chemistry B. April 2024.
• A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters
  Eleftherios Lambros, Jonathan H. Fetherolf, Sharon Hammes-Schiffer, and Xiaosong Li.
  The Journal of Physical Chemistry Letters. April 2024.
• Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase
  Ronit Sarangi, Kaushik D. Nanda, and Anna I. Krylov.
  Journal of Computational Chemistry. May 2024.
• Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis
  Hengyuan Shen and Martin Head-Gordon.
  The Journal of Physical Chemistry A. June 2024.
• Stochastic Resolution of Identity to CC2 for Large Systems: Excited State Properties
  Chongxiao Zhao, Qi Ou, Joonho Lee, and Wenjie Dou.
  Journal of Chemical Theory and Computation. June 2024.
• A new parameterization of the DFT/CIS method with applications to core-level spectroscopy
  Aniket Mandal, Eric J. Berquist, and John M. Herbert.
  The Journal of Chemical Physics. July 2024.
• Spin–flip equation-of-motion coupled cluster method with singles, doubles and (full) triples: computational implementation and some pilot applications
  Manisha and Prashant Uday Manohar.
  Physical Chemistry Chemical Physics. July 2024.
• Ultrafast Photoinduced Dynamics in 1,3-Cyclohexadiene: A Comparison of Trajectory Surface Hopping Schemes
  Edison X. Salazar, Maximilian F. S. J. Menger, and Shirin Faraji.
  Journal of Chemical Theory and Computation. July 2024.
• Benchmarking Charge-Transfer Excited States in TADF Emitters: ΔDFT Outperforms TD-DFT for Emission Energies
  Thomas Froitzheim, Lukas Kunze, Stefan Grimme, John M. Herbert, and Jan-Michael Mewes.
  The Journal of Physical Chemistry A. July 2024
• 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.
  The Journal of Physical Chemistry A. August 2024.
• Femtosecond Core-Level Spectroscopy Reveals Involvement of Triplet States in the Gas-Phase Photodissociation of Fe(CO)5
  Jan Troß, Juan E. Arias-Martinez, Kevin Carter-Fenk, Neil C. Cole-Filipiak, Paul Schrader, Laura M. McCaslin, Martin Head-Gordon, and Krupa Ramasesha.
  Journal of the American Chemical Society. August 2024.
• Importance of Orbital Invariance in Quantifying Electron–Hole Separation and Exciton Size
  John Herbert and Aniket Mandal.
  Journal of Chemical Theory and Computation. October 2024.
• Stochastic Resolution of Identity to CC2 for Large Systems: Ground State and Triplet Excitation Energy Calculations
  Chongxiao Zhao, Joonho Lee, and Wenjie Dou.
  The Journal of Physical Chemistry A. October 2024.
• The Iso-Inverse: A Contravariant Sparse Approximate Inverse Matrix
  Peter M. W. Gill and Martin Mrovec.
  The Journal of Physical Chemistry A. November 2024.
• Anisotropic Dielectric Screened Range-Separated Hybrid Density Functional Theory Calculations of Charge Transfer States across an Anthracene−TCNQ Donor−Acceptor Interface
  Chandrima Chakravarty, Maximilian A. C. Saller, Hüseyin Aksu, and Barry D. Dunietz.
  Journal of Chemical Theory and Computation. November 2024
• Nuclear Quantum Effects in Quantum Mechanical/Molecular Mechanical Free Energy Simulations of Ribonucleotide Reductase
  Mathew Chow, Clorice R. Reinhardt, and Sharon Hammes-Schiffer.
  Journal of the American Chemical Society. November 2024.
• Exploring CRISPR-Cas9 HNH-Domain-Catalyzed DNA Cleavage Using Accelerated Quantum Mechanical Molecular Mechanical Free Energy Simulation
  Richard Van, Xiaoliang Pan, Saadi Rostami, Jin Liu, Pratul K. Agarwal, Bernard Brooks, Rakhi Rajan, and Yihan Shao.
  Biochemistry. December 2024.

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