307. 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
, submitted
(2023)
Abstract
306. 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
, in press
(2023)
Abstract
Preprint
305. C.J. Clark, L. Jussim, K. Frey, S.T. Stevens, M. al-Gharbi, K. Aquino, J.M. Bailey, N. Barbaro, R.F. Baumeister, A. Bleske-Rechek, D. Buss, S. Ceci, M. Del Giudice, P.H. Ditto, J.P. Forgas, D.C. Geary, G. Geher, S. Haider, N. Honeycutt, H. Joshi, A.I. Krylov, E. Loftus, G. Loury, L. Lu, M. Macy, C.C. Martin, J. McWhorter, G. Miller, P. Paresky, S. Pinker, W. Reily, C. Salmon, S. Stewart-Williams, P.E. Tetlock, W. Williams, A.E. Wilson, B.M. Winegard, G. Yancey, and W. von Hippel
Prosocial motives underlie scientific censorship by scientists: A perspective and research agenda
PNAS
120, e2301642120
(2023)
Abstract
PDF
304. R. Sarangi, K. Nanda, and A.I. Krylov
Two- and one-photon absorption spectra of aqueous thiocyanate
anion highlight the role of symmetry in condensed phase
J. Comp. Chem.
, submitted
(2023)
Abstract
Preprint
303. N.K. Jayadev, W. Skomorowski, and A.I. Krylov
Molecular-orbital framework of two-electron processes: Application to Auger and intermolecular Coulomb decay
J. Phys. Chem. Lett.
14, 8612 – 8619
(2023)
Abstract
PDF Supporting info
302. S. Kaehler, A. Cebreiro, P. Pokhilko, D. Casanova, and A.I. Krylov
State-interaction approach for evaluating g-tensors within EOM-CC and RAS-CI frameworks: Theory and benchmarks
J. Phys. Chem. A
127, 8459 – 8472
(2023)
Abstract
PDF Supporting info
301. S. Dey, S. D. Folkestad, A. Paul, H. Koch, and A.I. Krylov
Core-ionization spectrum of liquid water
Phys. Chem. Chem. Phys.
, in press
(2023)
Abstract
Preprint
300. K. Chatterjee, Z. Koczor-Benda, X. Feng, A.I. Krylov, and T.-C. Jagau
Analytic evaluation of non-adiabatic couplings within the complex absorbing potential equation-of-motion coupled-cluster method
J. Chem. Theo. Comp.
19, 5281 – 5834
(2023)
Abstract
PDF
299. A. Patra, A.I. Krylov, and S.M. Sharada
Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes
J. Chem. Phys.
159, 064101
(2023)
Abstract
PDF Supporting info
298. D. Abbot, A. Bikfalvi, A.L. Bleske-Rechek, W. Bodmer, P. Boghossian, C.M. Carvalho, J. Ciccolini, J.A. Coyne, J. Gauss, P.M.W. Gill, S. Jitomirskaya, L. Jussim, A.I. Krylov, G.C. Loury, P. Nayna Schwerdtle, L. Maroja, J.H. McWhorter, S. Moosavi, J. Pearl, M.A. Quintanilla-Tornel, H.F. Schaefer III, P.R. Schreiner, P. Schwerdtfeger, D. Shechtman, M. Schifman, J. Tanzman, B.L. Trout, A. Warshel, and J.D. West
In defense of merit in science
Journal of Controversial Ideas
3, 1 – 26
(2023)
Abstract
Full text
Supporting info
297. Y. Kim and A.I. Krylov
Two algorithms for excited-states quantum solvers:
Theory and application to EOM-UCCSD
J. Phys. Chem. A
127, 6552 – 6566
(2023)
Abstract
PDF
296. T.D. Crawford, A.I. Krylov, T. Van Voorhis, and H.F. Schaefer
MQM 2022: The 10th triennial conference on Molecular Quantum Mechanics
J. Phys. Chem. A
127, 4897 – 4900
(2023)
Abstract
PDF
295. A.I. Krylov and J. Tanzman
Critical Social Justice subverts scientific publishing
European Review 31, 527 – 546
(2023)
Abstract
Full text
Preprint
294. N.K. Jayadev, A. Ferino-Perez, F. Matz, A.I. Krylov, and T.-C. Jagau
The Auger spectrum of benzene
J. Chem. Phys.
158, 064109
(2023)
Abstract
PDF
293. M. Epstein, B.N. Cabral Tenorio, M.L. Vidal, V. Scutelnic, Z. Yang, T. Xue, A.I. Krylov, S. Coriani, and S.R. Leone
Signatures of the bromine atom and open-shell spin-coupling in the x-ray spectrum of bromobenzene cation
J. Am. Chem. Soc.
145, 3554 – 3560
(2023)
Abstract
PDF
292. K.D. Nanda, S. Gulania, and A.I. Krylov
Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework
J. Chem. Phys.
158, 054102
(2023)
Abstract
PDF
291. M.M. Foreman, M. Alessio, A.I. Krylov, and J.M. Weber
Influence of transition metal electron configuration on the structure of metal-EDTA complexes
J. Phys. Chem. A
127, 2258 – 2264
(2023)
Abstract
PDF
290. M. Alessio, S. Kotaru, G. Giudetti, and A.I. Krylov
Origin of magnetic anisotropy in nickelocene molecular magnet and resilience of its magnetic behavior
J. Phys. Chem. C
127, 3647 – 3659
(2023)
Abstract
PDF Supporting info
289. B.L. Grigorenko, I. Polyakov, G. Giudetti, S. Faraji, A.I. Krylov, and A.V. Nemukhin
QM/MM simulations of the covalent inhibition of the SARS-CoV-2 main protease: Four compounds and three reaction mechanisms
J. Am. Chem. Soc.
145, 13204 – 13214
(2023)
Abstract
PDF
288. S. Kotaru, M. Alessio, S. Kaehler, and A.I. Krylov
Magnetic exchange interactions in binuclear and tetranuclear iron (III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians
J. Comp. Chem.
44, 367 – 380
(2023)
Abstract
PDF
287. R. Sarangi, K. Nanda, and A.I. Krylov
Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions
Mol. Phys.
121, e2148582
(2023)
Abstract
PDF
286. P. Wojcik, E.R. Hudson, and A.I. Krylov
On the prospects of optical cycling in diatomic cations: Effects of transition metals, spin-orbit couplings, and multiple bonds
Mol. Phys.
121, e2107582
(2023)
Abstract
PDF
