266. S. Gozem and A.I. Krylov
The ezSpectra suite: An easy-to-use toolkit for spectroscopy modeling
WIRES Comp. Mol. Sci.
, submitted
(2021)
Abstract
PDF
265. A.I. Krylov, J. Doyle, and K.-K. Ni
Quantum computing and quantum information storage: An introduction
Phys. Chem. Chem. Phys.
, in press
(2021)
Abstract
264. K. Nanda and A.I. Krylov
The orbital picture of the first dipole hyperpolarizability from many-body response theor
J. Chem. Phys.
, submitted
(2021)
Abstract
Preprint
263. V. Scutelnic, S. Tsuru, M. Papai, Z. Yang, M. Epshtein, T. Xue, E. Haugen, Y. Kobayashi, A.I. Krylov, K. B. Moller, S. Coriani, and S. R. Leone
X-ray transient absorption reveals the 1Au(n-pi*) state of pyrazine in electronic relaxation
Nature Comm.
, submitted
(2021)
Abstract
Preprint
262. S. Gulania, E. F. Kjonstad, J. F. Stanton, H. Koch, and A. I. Krylov
Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
J. Chem. Phys.
, in press
(2021)
Abstract
Preprint
261. P. Pokhillko, D. Bezrukov, and A.I. Krylov
Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?
J. Phys. Chem. C, in press
(2021)
Abstract
Preprint
260. S. Tsuru, M. Vidal, M. Papai, A.I. Krylov, K. B. Moller, and S. Coriani
An assessment of different electronic structure approaches for modeling time-resolved X-ray absorption spectroscopy
Struct. Dynamics
, in press
(2021)
Abstract
Preprint
259. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using
equation-of-motion coupled-cluster wave functions. I. Theory and implementation
J. Chem. Phys.
154, 084124
(2021)
Abstract
PDF
258. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using
equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks
J. Chem. Phys.
154, 084125
(2021)
Abstract
PDF Supporting info
257. T. Sen, Y. Ma, I. Polyakov, B. L. Grigorenko, A. V. Nemukhin, and A. I. Krylov
Interplay between locally excited and charge transfer states
governs the photoswitching mechanism in fluorescent protein Dreiklang
J. Phys. Chem. B 125, 757 – 770
(2021)
Abstract
PDF Supporting info