Gallery of journal covers

Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in condensed phase

305. 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.  45, 878 – 885 (2024) Abstract  PDF 

Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD

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 

MQM 2022: The 10th triennial conference on Molecular Quantum Mechanics

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 

Origin of magnetic anisotropy in nickelocene molecular magnet and resilience of its magnetic behavior

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

DFT exchange: Sharing perspectives on the workhorse of quantum chemistry and materials science

282. A.M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A.V. Arbuznikov, P.W. Ayers, E.J. Baerends, V. Barone, P. Calaminici, E. Cances, E.A. Carter, P.K. Chattaraj, H. Chermette, I. Ciofini, T.D. Crawford, F. De Proft, J.F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P.M.W. Gill , P. Gori-Giorgi, A. Goerling, T. Gould, S. Grimme, O. Grinsenko, H.J.A. Jensen, E.R. Johnson, R.O. Johnes, M. Kaupp, A.M. Koester, L. Kronik, A.I. Krylov, S. Kvaal, A. Laestadius, M. Levi, M. Lewin, S. Liu, P.-F. Loos, N.T. Maitra, F. Neese, J.P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D.R. Salahub, M. Scheffler, P. Schwerdtfeger, V.N. Staroverov, S. Sun, E. Tellgren, D.J. Tozer, S.B. Trickey, C.A. Ullrich, A. Vela, G. Vignale, T.A. Wesolowski, W. Yang, and X. Xu
DFT exchange: Sharing perspectives on the workhorse of quantum chemistry and materials science
Phys. Chem. Chem. Phys.  24, 28700 – 28781 (2022) Abstract  Full text 

Probing molecular chirality of ground and electronically excited states in the UV–vis and X-ray regimes: An EOM-CCSD study

275. J. A. Andersen, K. D. Nanda, A. I. Krylov, and S. Coriani
Probing molecular chirality of ground and electronically excited states in the UV–vis and X-ray regimes: An EOM-CCSD study
J. Chem. Theo. Comp.  18, 1748 – 1764 (2022) Abstract  PDF Supporting info

The Middle Science: Traversing scale in complex many-body systems

270. A. E. Clark, H. Adams, R. Hernandez, A. I. Krylov, A. M. N. Niklasson, S. Sarupria, Y. Wang, S. M. Wild, and Q. Yang
The Middle Science: Traversing scale in complex many-body systems
ACS Central Sci.  7, 1271 – 1287 (2021) Abstract  Full text 

Equation-of-motion coupled-cluster protocol for calculating magnetic properties: Theory and applications to single-molecule magnets

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

Quantum computing and quantum information storage: An introduction

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 

Interplay between locally excited and charge transfer states governs the photoswitching mechanism in fluorescent protein Dreiklang

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

Table-top X-ray spectroscopy of benzene radical cation

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

Probing the electronic structure of bulk water at the molecular lengthscale with angle-resolved photoelectron spectroscopy

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

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

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

Computational challenges in modeling of representative bioimaging proteins: GFP-Like proteins, flavoproteins, and phytochromes

221. A. V. Nemukhin, B. L. Grigorenko, M. Khrenova, and A. I. Krylov
Computational challenges in modeling of representative bioimaging proteins: GFP-Like proteins, flavoproteins, and phytochromes
J. Phys. Chem. B  123, 6133 – 6149 (2019) Abstract  PDF 

Introduction: Theoretical modeling of excited-state processes

211. S. Matsika and A. I. Krylov
Introduction: Theoretical modeling of excited-state processes
Chem. Rev.  118, 6925 – 6926 (2018) Abstract  PDF 

Singlet-triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory

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

Modeling photoelectron spectra of CuO, Cu2O, and CuO2 anions with equation-of-motion coupled-cluster methods: An adventure in Fock space

196. N. Orms and A. I. Krylov
Modeling photoelectron spectra of CuO, Cu2O, and CuO2 anions with equation-of-motion coupled-cluster methods: An adventure in Fock space
J. Phys. Chem. A 122, 3653 – 3664 (2018) Abstract  PDF Supporting info

New algorithms for iterative matrix-free eigensolvers in quantum chemistry

154. D. Zuev, E. Vecharynski, C. Yang, N. Orms, and A.I. Krylov
New algorithms for iterative matrix-free eigensolvers in quantum chemistry
J. Comp. Chem. 36, 273 – 284 (2015) Abstract  PDF 

First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: Theory and application to aqueous phenol and phenolate

121. D. Ghosh, A. Roy, R. Seidel, B. Winter, S.E. Bradforth, and A.I. Krylov
First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: Theory and application to aqueous phenol and phenolate
J. Phys. Chem. B 116, 7269 – 7280 (2012) Abstract  PDF Supporting info

The effect of pi-stacking, h-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers

87. K.B. Bravaya, O. Kostko, M. Ahmed, and A.I. Krylov
The effect of pi-stacking, h-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers
Phys. Chem. Chem. Phys. 12, 2292 – 2307 (2010) Abstract  PDF 

Preface to the Robert Benny Gerber Festschrift

79. A.B. McCoy, A.I. Krylov, and V. Buch
Preface to the Robert Benny Gerber Festschrift
J. Phys. Chem. A 113, 7161 – 7162 (2009) PDF 

Jahn-Teller distortions in the electronically excited states of sym-triazine

74. V.A. Mozhayskiy and A.I. Krylov
Jahn-Teller distortions in the electronically excited states of sym-triazine
Mol. Phys. 107, 929 – 938 (2009) Abstract  PDF 

Conical for stepwise, glancing for concerted: The role of the excited state topology in three-body dissociation of sym-triazine

69. V.A. Mozhayskiy, J.D. Savee, J.E. Mann, R.E. Continetti, and A.I. Krylov
Conical for stepwise, glancing for concerted: The role of the excited state topology in three-body dissociation of sym-triazine
J. Phys. Chem. A 112, 12345–12354 (2008) Abstract  PDF 

Electronic structure of the water dimer cation

64. P.A. Pieniazek, J. VandeVondele, P. Jungwirth, A.I. Krylov, and S.E. Bradforth
Electronic structure of the water dimer cation
J. Phys. Chem. A 112, 6159 – 6170 (2008) Abstract  PDF 

Beyond vinyl: Electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals

45. L. Koziol, S. V. Levchenko, and A. I. Krylov
Beyond vinyl: Electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals
J. Phys. Chem. A 110, 2746 – 2758 (2006) Abstract  PDF (270 kB) 

Spectroscopy of the cyano radical in an aqueous environment

44. P. A. Pieniazek, S. E. Bradforth, and A. I. Krylov
Spectroscopy of the cyano radical in an aqueous environment
J. Phys. Chem. A 110, 4854 – 4865 (2006) Abstract  PDF (914 kB) 

Triradicals

41. A. I. Krylov
Triradicals
J. Phys. Chem. A 109, 10638 – 10645 (2005) Abstract  PDF (180 kB) 

5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell doublet ground state

35. L. V. Slipchenko, T. E. Munsch, P. G. Wenthold, and A. I. Krylov
5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell doublet ground state
Angew. Chem. Int. Ed. 43, 742 – 745 (2004) Abstract  PDF (167 kB)