Quantum information science
We are using quantum-chemistry methods to investigate molecular building blocks for quantum information storage and
quantum computing.
Related Publications
315. 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
, submitted
(2024)
Abstract
Preprint
311. T. Khvorsot, P. Wójcik, C. Chang, M. Calvillo, C. Dickerson, G. Lao, E.R. Hudson, A.I. Krylov, and A. Alexandrova
Dual optical cycling centers mounted on an organic scaffold
J. Phys. Chem. Lett.
15, 5665−5673
(2024)
Abstract
PDF Supporting info
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
Nature Physics
, in press
(2024)
Abstract
Preprint
301. 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
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
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
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
285. S. Kotaru, P. Pokhilko, and A.I. Krylov
Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory:
Implementation and benchmark calculations
J. Chem. Phys.
157, 224110
(2022)
Abstract
PDF Supporting info
267. M. Alessio and A.I. Krylov
Equation-of-motion coupled-cluster protocol for calculating magnetic properties:
Theory and applications to single-molecule magnets
J. Chem. Theo. Comp.
17, 4225 – 4241
(2021)
Abstract
PDF Supporting info
265. A.I. Krylov, J. Doyle, and K.-K. Ni
Quantum computing and quantum information storage: An introduction
Phys. Chem. Chem. Phys.
23, 6341 – 6343
(2021)
Abstract
PDF
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 125, 7502 – 7510
(2021)
Abstract
PDF Supporting info
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
PDF Supporting info
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
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
PDF Supporting info
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
228. M. V. Ivanov, F. H. Bangerter, and A. I. Krylov
Towards a rational design of laser-coolable molecules: Insights from equation-of-motion coupled-cluster calculations
Phys. Chem. Chem. Phys.
21, 19447 – 19457
(2019)
Abstract
PDF Supporting info
197. N. Orms and A. I. Krylov
Singlet-triplet energy gaps and the degree of
diradical character in binuclear copper molecular magnets
characterized by spin-flip density functional theory
Phys. Chem. Chem. Phys. 20, 13095 – 13662
(2018)
Abstract
PDF Supporting info
