255. A. Carreras, H. Jiang, P. Pokhilko, A.I. Krylov, P. M. Zimmerman, and D. Casanova
Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications
J. Chem. Phys.
153, 214107
(2020)
Abstract
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254. M. L. Vidal, M. Epshtein, V. Scutelnic, Z. Yang, T. Xue, S. R. Leone, A. I. Krylov, and S. Coriani
The interplay of open-shell spin-coupling and Jahn-Teller distortion in benzene radical cation probed by X-ray spectroscopy
J. Phys. Chem. A
124, 9532 – 9541
(2020)
Abstract
PDF Supporting info
253. M. Epshtein, V. Scutelnic, Z. Yang, T. Xue, M. L. Vidal, A. I. Krylov, S. Coriani, and S. R. Leone
Table-top X-ray spectroscopy of benzene radical cation
J. Phys. Chem. A
124, 9524 – 9531
(2020)
Abstract
PDF Supporting info
252. K.D. Nanda and A.I. Krylov
Cherry-picking resolvents: A general strategy for convergent
coupled-cluster damped response calculations of core-level spectra
J. Chem. Phys.
153, 141104
(2020)
Abstract
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251. M. L. Vidal, P. Pokhilko, A.I. Krylov, and S. Coriani
Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
J. Phys. Chem. Lett.
11, 8314 – 8321
(2020)
Abstract
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250. M.V. Ivanov, F.H. Bangerter, P. Wojcik, and A.I. Krylov
Correction to: "Towards ultracold organic chemistry: Prospects of laser cooling large organic molecules"
J. Phys. Chem. Lett.
11, 9239
(2020)
Abstract
PDF
249. M.V. Ivanov, F.H. Bangerter, P. Wojcik, and A.I. Krylov
Towards ultracold organic chemistry: Prospects of laser cooling large organic molecules
J. Phys. Chem. Lett.
11, 6670 – 6676
(2020)
Abstract
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248. A.I. Krylov
From orbitals to observables and back
J. Chem. Phys.
153, 080901
(2020)
Abstract
Full text
247. M. Ivanov, T.-C. Jagau, G.-Z. Zhu, E. R. Hudson, and A.I. Krylov
In search of molecular ions for optical cycling: A difficult road
Phys. Chem. Chem. Phys.
22, 17075 – 17090
(2020)
Abstract
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246. K. Nanda and A.I. Krylov
A simple molecular orbital picture of RIXS distilled from many-body damped response theory
J. Chem. Phys.
152, 244118
(2020)
Abstract
PDF
245. R. Sarangi, M. L. Vidal, S. Coriani, and A. I. Krylov
On the basis set selection for calculations of core-level states: Different strategies to balance cost and accuracy
Mol. Phys.
118, e1769872
(2020)
Abstract
PDF
244. S. Gozem, R. Seidel, U. Hergenhahn, E. Lugovoy, B. Abel, B. Winter, A. I. Krylov, and S. E. Bradforth
Probing the electronic structure of bulk water at the molecular lengthscale with angle-resolved photoelectron spectroscopy
J. Phys. Chem. Lett.
11, 5162 – 5170
(2020)
Abstract
PDF Supporting info
243. L. Kjellsson, K. Nanda, J.-E. Rubensson, G. Doumy, S. H. Southworth, P. J. Ho, A. M. March, A. Al Haddad, Y. Kumagai, M.-F. Tu, T. Debnath, M. S. Bin Mohd Yusof, C. Arnold, W. F. Schlotter, S. Moeller, G. Coslovich, J. D. Koralek, M. P. Minitti, M. L. Vidal, M. Simon, R. Santra, Z.-H. Loh, S. Coriani, A. I. Krylov, and L. Young
Resonant inelastic x-ray scattering reveals hidden local transitions of the aqueous OH radical
Phys. Rev. Lett.
124, 236001
(2020)
Abstract
PDF Supporting info
242. M. Ivanov, A.I. Krylov, and S. Zilberg
Long-range N-N bonding by Rydberg electrons
J. Phys. Chem. Lett.
11, 2284 – 2290
(2020)
Abstract
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241. M. Ivanov, S. Gulania, and A. I. Krylov
Two cycling centers in one molecule: Communication by through-bond interactions and entanglement of the unpaired electrons
J. Phys. Chem. Lett.
11, 1297 – 1304
(2020)
Abstract
PDF Supporting info
240. P. Pokhilko and A. I. Krylov
Effective Hamiltonians derived from equation-of-motion coupled-cluster wave-functions: Theory and application to the Hubbard and Heisenberg Hamiltonians
J. Chem. Phys.
152, 094108
(2020)
Abstract
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239. O. Haggag, P. Malakar, P. Pokhilko, J. F. Stanton, A. I. Krylov, and S. Ruhman
The elusive dynamics of aqueous permanganate photochemistry
Phys. Chem. Chem. Phys.
22, 10043 – 10055
(2020)
Abstract
PDF
238. D. Casanova and A. I. Krylov
Spin-flip methods in quantum chemistry
Phys. Chem. Chem. Phys.
22, 4326 – 4342
(2020)
Abstract
PDF
237. S. Gulania, T.-C. Jagau, A. Sanov, and A. I. Krylov
The quest to uncover the nature of benzonitrile anion
Phys. Chem. Chem. Phys.
22, 5002 – 5010
(2020)
Abstract
PDF Supporting info
236. P. Pokhilko, D. Izmodenov, and A. I. Krylov
Extension of frozen natural orbital approximation to open-shell references:
Theory, implementation, and application to single-molecule magnets
J. Chem. Phys.
152, 034105
(2020)
Abstract
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235. Z.-H. Loh, G. Doumy, C. Arnold, L. Kjellsson, S. H. Southworth, A. Al Haddad, Y. Kumagai, M.-F. Tu, P. J. Ho, A. M. March, R. D. Schaller, M. S. Bin Mohd Yusof, T. Debnath, M. Simon, R. Welsch, L. Inhester, K. Khalili, K. Nanda, A. I. Krylov, S. Moeller, G. Coslovich, J. Koralek, M. P. Minitti, W. F. Schlotter, J.-E. Rubensson, R. Santra, and L. Young
Observation of the fastest chemical processes in the radiolysis of water
Science
367, 179 – 182
(2020)
Abstract
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234. K. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov
Correction to: "How to
stay out of trouble in RIXS calculations within
equation-of-motion coupled-cluster damped response theory? Safe
hitchhiking in the excitation manifold by means of core-valence
separation"
Phys. Chem. Chem. Phys.
22, 17749
(2020)
Abstract
PDF
233. K. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov
How to
stay out of trouble in RIXS calculations within
equation-of-motion coupled-cluster damped response theory? Safe
hitchhiking in the excitation manifold by means of core-valence
separation
Phys. Chem. Chem. Phys.
22, 2629 – 2641
(2020)
Abstract
PDF Supporting info
232. M. L. Vidal, A. I. Krylov, and S. Coriani
Correction to "Dyson orbitals within the fc-CVS-EOM-CCSD framework: Theory and application to X-ray photoelectron spectroscopy of
ground and excited states"
Phys. Chem. Chem. Phys.
22, 3744 – 3747
(2020)
Abstract
PDF
231. M. L. Vidal, A. I. Krylov, and S. Coriani
Dyson orbitals within the fc-CVS-EOM-CCSD framework: Theory and application to X-ray photoelectron spectroscopy of
ground and excited states
Phys. Chem. Chem. Phys.
22, 2693 – 2703
(2020)
Abstract
PDF Supporting info
