323. P.-O. Roy, M. Fu, R. Sarangi, A.I. Krylov, and T. A. Wesolowski
Can semi-local approximations to the embedding potential tackle charge-transfer-to-solvent excitations? An aqueous thiocyanate example.
J. Chem. Theo. Comp. , submitted (2025) Abstract 

322. P. Wojcik, H. Reisler, J.F. Stanton, and A.I. Krylov
Vibronic spectrum of pyrazine: New insights from multi-state-multi-mode simulations parameterized with equation-of-motion coupled-cluster methods
J. Chem. Phys. , submitted (2025) Abstract  Preprint

321. M. Mukherjee, C. Baker, M. Rankovic, P. Nag, J. Fedor, and A.I. Krylov
Potential energy surfaces of bound and metastable electron-attached states of N₂O characterized by a joint experimental and theoretical study
J. Chem. Phys. , in press (2025) Abstract  Preprint

320. N.K. Jayadev, W. Skomorowski, and A.I. Krylov
Incorporating the effect of spin–orbit interaction in Auger decay spectra: Theory and examples
J. Chem. Phys. , submitted (2025) Abstract  Preprint

319. A. Gurgenidze, A.I. Krylov, and S. Takahashi
The effect of hydrostatic pressure on g-tensor and hyperfine coupling constants of nitroxide radical characterized by ab initio calculations
J. Phys. Chem. Lett.  16, 5906 – 5911 (2025) Abstract  PDF 

318. H. Muncy, J. Tanzman, and A.I. Krylov
Yes, we can! Academic Freedom Alliance: A model of organizational response to academic censorship
Journal of Controversial Ideas , submitted (2025) Abstract 

317. G. Giudetti, Shaama M. Sharada, and A.I. Krylov
AIMD-based protocols for modeling exciplex fluorescence spectra and inter-system crossing in photocatalytic chromophores
J. Comp. Chem. , in press (2025) Abstract 

316. G.Giudetti, A.R. Blinova, B.L. Grigorenko, and A.I. Krylov
A computational study of possible mechanisms of singlet oxygen generation in miniSOG photoactive protein
Mol. Phys. , in press (2025) Abstract  PDF Supporting info

315. N. Maskara, S. Ostermann, J. Shee, M. Kalinowski, A. McClain Gomez, R.A. Bravo, D.S. Wang, A.I. Krylov, N.Y. Yao, M. Head-Gordon, M.D. Lukin, and S.F. Yelin
Programmable simulations of molecules and materials with reconfigurable quantum processors
Nature Physics  21, 289 – 297 (2025) Abstract  PDF 

314. N.K. Jayadev, T.-C. Jagau, and A.I. Krylov
Resonant Auger decay in benzene
J. Phys. Chem. A  129, 733 – 743 (2025) Abstract  PDF Supporting info

313. P. Wojcik, T. Khvorsot, G. Lao, C.G. Zhu, A. Macias, J.R. Caram, W.C. Campbell, M.A. Garcıa-Garibay, E.R. Hudson, A. Alexandrova, and A.I. Krylov
Photoswitching molecules functionalized with optical cycling centers provide a novel platform for studying chemical transformations in ultracold molecules
J. Phys. Chem. A  129, 1929 – 1940 (2025) Abstract  PDF Supporting info

312. A.I. Krylov and J. Tanzman
Fighting the good fight in an age of unreason—a new dissident guide
A chapter in The Free Inquiry Papers book edited by Robert Maranto, Lee Jussim, and Sally Satel, and published by AEI , (2025) Abstract  Full text  Preprint