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Items: 1 to 50 of 590

1.

Synthesis of Samarium OxysulfateSm2O2SO4 in the High-Temperature Oxidation Reaction and Its Structural, Thermal and Luminescent Properties.

Denisenko YG, Sal'nikova EI, Basova SA, Molokeev MS, Krylov AS, Aleksandrovsky AS, Oreshonkov AS, Atuchin VV, Volkova SS, Khritokhin NA, Andreev OV.

Molecules. 2020 Mar 14;25(6). pii: E1330. doi: 10.3390/molecules25061330.

2.

Regression I. Experimental approaches to regression.

Alexandrov Y, Feldman B, Svarnik O, Znamenskaya I, Kolbeneva M, Arutyunova K, Krylov A, Bulava A.

J Anal Psychol. 2020 Apr;65(2):345-365. doi: 10.1111/1468-5922.12580.

PMID:
32170745
3.

Long-Range N-N Bonding by Rydberg Electrons.

Ivanov MV, Krylov AI, Zilberg S.

J Phys Chem Lett. 2020 Mar 19;11(6):2284-2290. doi: 10.1021/acs.jpclett.0c00396. Epub 2020 Mar 6.

PMID:
32125857
4.

The quest to uncover the nature of benzonitrile anion.

Gulania S, Jagau TC, Sanov A, Krylov AI.

Phys Chem Chem Phys. 2020 Mar 4;22(9):5002-5010. doi: 10.1039/c9cp06484b.

PMID:
32077457
5.

Correction: Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states.

Vidal ML, Krylov AI, Coriani S.

Phys Chem Chem Phys. 2020 Feb 14;22(6):3744-3747. doi: 10.1039/d0cp90012e. Epub 2020 Jan 31.

PMID:
32002527
6.

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons.

Ivanov MV, Gulania S, Krylov AI.

J Phys Chem Lett. 2020 Feb 20;11(4):1297-1304. doi: 10.1021/acs.jpclett.0c00021. Epub 2020 Feb 4.

PMID:
31973526
7.

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets.

Pokhilko P, Izmodenov D, Krylov AI.

J Chem Phys. 2020 Jan 21;152(3):034105. doi: 10.1063/1.5138643.

PMID:
31968973
8.

Spin-flip methods in quantum chemistry.

Casanova D, Krylov AI.

Phys Chem Chem Phys. 2020 Feb 26;22(8):4326-4342. doi: 10.1039/c9cp06507e.

PMID:
31967133
9.

Observation of the fastest chemical processes in the radiolysis of water.

Loh ZH, Doumy G, Arnold C, Kjellsson L, Southworth SH, Al Haddad A, Kumagai Y, Tu MF, Ho PJ, March AM, Schaller RD, Bin Mohd Yusof MS, Debnath T, Simon M, Welsch R, Inhester L, Khalili K, Nanda K, Krylov AI, Moeller S, Coslovich G, Koralek J, Minitti MP, Schlotter WF, Rubensson JE, Santra R, Young L.

Science. 2020 Jan 10;367(6474):179-182. doi: 10.1126/science.aaz4740.

PMID:
31919219
10.

[AUTOVENOUS REVASCULARIZATION OF THE LOWER EXTREMITY ARTERIES IN PATIENTS WITH VARIANT ANATOMY OF THE PERIPHERAL BLOOD FLOW AND THE PROGRESSIVE ATHEROSCLEROTIC PROCESS].

Yudin VA, Vinogradov SA, Krylov AA, Gerasimov AA.

Probl Sotsialnoi Gig Zdravookhranenniiai Istor Med. 2019 Nov;27(6):1093-1097. doi: 10.32687/0869-866X-2019-27-6-1093-1097. Russian.

PMID:
31884774
11.

[Extensive purulent processes after combined phlebectomy].

Shulutko AM, Osmanov EG, Krylov AY, Natroshvili AG.

Khirurgiia (Mosk). 2019;(12):54-59. doi: 10.17116/hirurgia201912154. Review. Russian.

PMID:
31825343
12.

The microbially driven formation of siderite in salt marsh sediments.

Lin CY, Turchyn AV, Krylov A, Antler G.

Geobiology. 2020 Mar;18(2):207-224. doi: 10.1111/gbi.12371. Epub 2019 Dec 8.

PMID:
31814266
13.

Generation of multi-solitons and noise-like pulses in a high-powered thulium-doped all-fiber ring oscillator.

Voropaev V, Donodin A, Voronets A, Vlasov D, Lazarev V, Tarabrin M, Krylov A.

Sci Rep. 2019 Dec 4;9(1):18369. doi: 10.1038/s41598-019-54563-7.

14.

[Surgical strategy for acute biliary pancreatitis].

Glabai VP, Gridnev OV, Bashankaev BN, Bykov AN, Krylov AV, Kaprin IA, Eldarova ZE, Variasova AA.

Khirurgiia (Mosk). 2019;(11):37-41. doi: 10.17116/hirurgia201911137. Russian.

PMID:
31714528
15.

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states.

Vidal ML, Krylov AI, Coriani S.

Phys Chem Chem Phys. 2020 Feb 7;22(5):2693-2703. doi: 10.1039/c9cp03695d. Epub 2019 Nov 7. Erratum in: Phys Chem Chem Phys. 2020 Jan 31;:.

PMID:
31696165
16.

Influence of the First Chromophore-Forming Residue on Photobleaching and Oxidative Photoconversion of EGFP and EYFP.

Sen T, Mamontova AV, Titelmayer AV, Shakhov AM, Astafiev AA, Acharya A, Lukyanov KA, Krylov AI, Bogdanov AM.

Int J Mol Sci. 2019 Oct 22;20(20). pii: E5229. doi: 10.3390/ijms20205229.

17.

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.

Nanda KD, Vidal ML, Faber R, Coriani S, Krylov AI.

Phys Chem Chem Phys. 2020 Feb 7;22(5):2629-2641. doi: 10.1039/c9cp03688a. Epub 2019 Oct 10.

PMID:
31599295
18.

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations.

Tsuru S, Vidal ML, Pápai M, Krylov AI, Møller KB, Coriani S.

J Chem Phys. 2019 Sep 28;151(12):124114. doi: 10.1063/1.5115154.

PMID:
31575192
19.

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang.

Grigorenko BL, Polyakov IV, Krylov AI, Nemukhin AV.

J Phys Chem B. 2019 Oct 24;123(42):8901-8909. doi: 10.1021/acs.jpcb.9b06988. Epub 2019 Oct 14.

PMID:
31574224
20.

Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations.

Ivanov MV, Bangerter FH, Krylov AI.

Phys Chem Chem Phys. 2019 Sep 21;21(35):19447-19457. doi: 10.1039/c9cp03914g. Epub 2019 Aug 28.

PMID:
31460566
21.

Colloidal and Immobilized Nanoparticles of Lead Xanthates.

Vorobyev SA, Saikova SV, Novikova SA, Fetisova OY, Zharkov SM, Krylov AS, Likhatski MN, Mikhlin YL.

ACS Omega. 2019 Jul 1;4(7):11472-11480. doi: 10.1021/acsomega.9b00841. eCollection 2019 Jul 31.

22.

Quantitative El-Sayed Rules for Many-Body Wave Functions from Spinless Transition Density Matrices.

Pokhilko P, Krylov AI.

J Phys Chem Lett. 2019 Sep 5;10(17):4857-4862. doi: 10.1021/acs.jpclett.9b02120. Epub 2019 Aug 12.

PMID:
31386377
23.

Tribute to Hanna Reisler.

Wittig C, Sanov A, Reid S, Krylov A.

J Phys Chem A. 2019 Aug 1;123(30):6381-6383. doi: 10.1021/acs.jpca.9b04339. No abstract available.

PMID:
31366202
24.

Synthesis of ([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)phosphonates and their benzo derivatives via 5-exo-dig cyclization.

Krylov AS, Petrosian AA, Piterskaya JL, Svintsitskaya NI, Dogadina AV.

Beilstein J Org Chem. 2019 Jul 12;15:1563-1568. doi: 10.3762/bjoc.15.159. eCollection 2019.

25.
26.

Going large(r): general discussion.

Ahmed M, Daly S, Dessent C, Dopfer O, Gabelica V, Gaigeot MP, Gatchell M, Gerber B, Gibbard J, Johnson C, Johnson M, Jordan K, Krylov A, Lovelock K, Mayer M, McCaslin L, McCoy AB, Neumark D, Nielsen SB, Oomens J, Rijs A, Rizzo T, Roithová J, Simons J, Stockett M, Trevitt A, Verlet J, Wang XB, Wester R, Xantheas S.

Faraday Discuss. 2019 Jul 18;217(0):476-513. doi: 10.1039/c9fd90034a. No abstract available.

PMID:
31290873
27.

Exotic systems: general discussion.

Dessent C, Johnson M, Gerber B, Wester R, Asmis K, Avdonin I, Bieske E, Gatchell M, Bull J, Sarre P, Gaigeot MP, Chou CW, Mabbs R, Jordan K, Beyer MK, McCaslin L, Krylov A, Schlemmer S, McCoy AB, Verlet J, Meir Z, Simons J, Gabelica V, Willitsch S.

Faraday Discuss. 2019 Jul 18;217(0):601-622. doi: 10.1039/c9fd90035g. No abstract available.

PMID:
31287122
28.

Pushing resolution in frequency and time: general discussion.

Simons J, Johnson M, Asmis K, McCoy AB, Daly S, Wester R, Rijs A, Sarre P, Gaigeot MP, Mabbs R, Jordan K, Dessent C, Neumark D, Chou CW, Gerber B, Dopfer O, Oomens J, Krylov A, Schlemmer S, Willitsch S, Verlet J, Wild R, Gatchell M, Stockett M, Roithová J, Beyer MK, Xantheas S, Gibbard J, Dohnal P.

Faraday Discuss. 2019 Jul 18;217(0):290-321. doi: 10.1039/c9fd90033k. No abstract available.

PMID:
31282905
29.

Controlling internal degrees: general discussion.

Ahmed M, Asmis K, Avdonin I, Beyer MK, Bieske E, Bougueroua S, Chou CW, Daly S, Dopfer O, Ellis-Gibbings L, Gabelica V, Gaigeot MP, Gatchell M, Gerber B, Johnson C, Johnson M, Jordan K, Krylov A, Mayer M, McCaslin L, McCoy AB, Neumark D, Ončák M, Oomens J, Rijs A, Rizzo T, Roithová J, Sarre P, Schlemmer S, Simons J, Stockett M, Trevitt A, Verlet J, Wang XB, Wester R, Willitsch S, Xantheas S.

Faraday Discuss. 2019 Jul 18;217(0):138-171. doi: 10.1039/c9fd90032b. No abstract available.

PMID:
31276148
30.
31.

Triplet Excitons in Small Helium Clusters.

Nijjar P, Krylov AI, Prezhdo OV, Vilesov AF, Wittig C.

J Phys Chem A. 2019 Jul 25;123(29):6113-6122. doi: 10.1021/acs.jpca.9b03241. Epub 2019 Jul 10.

PMID:
31260302
32.

Clove Oil and AQUI-S Efficacy for Zebrafish Embryo, Larva, and Adult Anesthesia.

Ehrlich O, Karamalakis A, Krylov AJ, Dudczig S, Hassell KL, Jusuf PR.

Zebrafish. 2019 Oct;16(5):451-459. doi: 10.1089/zeb.2019.1737. Epub 2019 Jun 12.

PMID:
31188070
33.

EOM-CC guide to Fock-space travel: the C2 edition.

Gulania S, Jagau TC, Krylov AI.

Faraday Discuss. 2019 Jul 18;217(0):514-532. doi: 10.1039/c8fd00185e.

PMID:
31089597
34.

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes.

Nemukhin AV, Grigorenko BL, Khrenova MG, Krylov AI.

J Phys Chem B. 2019 Jul 25;123(29):6133-6149. doi: 10.1021/acs.jpcb.9b00591. Epub 2019 May 10.

PMID:
31042385
35.

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States.

Vidal ML, Feng X, Epifanovsky E, Krylov AI, Coriani S.

J Chem Theory Comput. 2019 May 14;15(5):3117-3133. doi: 10.1021/acs.jctc.9b00039. Epub 2019 May 1.

PMID:
30964297
36.

To Be or Not To Be a Molecular Ion: The Role of the Solvent in Photoionization of Arginine.

Barrozo A, Xu B, Gunina AO, Jacobs MI, Wilson K, Kostko O, Ahmed M, Krylov AI.

J Phys Chem Lett. 2019 Apr 18;10(8):1860-1865. doi: 10.1021/acs.jpclett.9b00494. Epub 2019 Apr 4.

PMID:
30933520
37.

Two-Stage Revascularization in Patients with Acute Myocardial Infarction and Massive Coronary Thrombosis.

Vyshlov EV, Krylov AL, Syrkina AG, Alexeeva YV, Demyanov SV, Baev AE, Markov VA, Ryabov VV.

Kardiologiia. 2019 Mar 7;59(2):5-9. doi: 10.18087/cardio.2019.2.10224. Russian.

PMID:
30853015
38.

Absolute myocardial blood flows derived by dynamic CZT scan vs invasive fractional flow reserve: Correlation and accuracy.

Zavadovsky KV, Mochula AV, Boshchenko AA, Vrublevsky AV, Baev AE, Krylov AL, Gulya MO, Nesterov EA, Liga R, Gimelli A.

J Nucl Cardiol. 2019 Mar 7. doi: 10.1007/s12350-019-01678-z. [Epub ahead of print]

PMID:
30847856
39.

Multiple just-noticeable-difference-based no-reference stereoscopic image quality assessment.

Gu Z, Ding Y, Deng R, Chen X, Krylov AS.

Appl Opt. 2019 Jan 10;58(2):340-352. doi: 10.1364/AO.58.000340.

PMID:
30645317
40.

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P).

Pokhilko P, Shannon R, Glowacki D, Wang H, Krylov AI.

J Phys Chem A. 2019 Jan 17;123(2):482-491. doi: 10.1021/acs.jpca.8b10225. Epub 2019 Jan 8.

PMID:
30571125
41.

[Endotheliotropic effects of venotonic drugs in treatment of patients with varicose veins].

Kalinin RE, Suchkov IA, Kamaev AA, Zvyagina VI, Krylov AA.

Angiol Sosud Khir. 2018;24(4):72-74. Russian.

PMID:
30531772
42.

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science.

Krylov A, Windus TL, Barnes T, Marin-Rimoldi E, Nash JA, Pritchard B, Smith DGA, Altarawy D, Saxe P, Clementi C, Crawford TD, Harrison RJ, Jha S, Pande VS, Head-Gordon T.

J Chem Phys. 2018 Nov 14;149(18):180901. doi: 10.1063/1.5052551.

PMID:
30441927
44.

Structure, Thermal Stability, and Spectroscopic Properties of Triclinic Double Sulfate AgEu(SO4)2 with Isolated SO4 Groups.

Denisenko YG, Atuchin VV, Molokeev MS, Aleksandrovsky AS, Krylov AS, Oreshonkov AS, Volkova SS, Andreev OV.

Inorg Chem. 2018 Nov 5;57(21):13279-13288. doi: 10.1021/acs.inorgchem.8b01837. Epub 2018 Oct 15.

PMID:
30351092
45.

Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory.

Nanda KD, Krylov AI, Gauss J.

J Chem Phys. 2018 Oct 14;149(14):141101. doi: 10.1063/1.5053727.

PMID:
30316259
46.

Conversion of He(23 S) to He2( a3Σ u+) in Liquid Helium.

Nijjar P, Krylov AI, Prezhdo OV, Vilesov AF, Wittig C.

J Phys Chem Lett. 2018 Oct 18;9(20):6017-6023. doi: 10.1021/acs.jpclett.8b02454. Epub 2018 Oct 4.

PMID:
30272979
47.

Peculiar Effects of Electromagnetic Millimeter Waves on Tumor Development in BALB/c Mice.

Bantysh BB, Krylov AY, Subbotina TI, Khadartsev AA, Ivanov DV, Yashin AA.

Bull Exp Biol Med. 2018 Sep;165(5):692-694. doi: 10.1007/s10517-018-4243-2. Epub 2018 Sep 17.

PMID:
30225701
48.

Introduction: Theoretical Modeling of Excited State Processes.

Matsika S, Krylov AI.

Chem Rev. 2018 Aug 8;118(15):6925-6926. doi: 10.1021/acs.chemrev.8b00436. No abstract available.

PMID:
30086645
49.

Multiheme Cytochrome Mediated Redox Conduction through Shewanella oneidensis MR-1 Cells.

Xu S, Barrozo A, Tender LM, Krylov AI, El-Naggar MY.

J Am Chem Soc. 2018 Aug 15;140(32):10085-10089. doi: 10.1021/jacs.8b05104. Epub 2018 Aug 2.

PMID:
30056703
50.

Linker-Dependent Singlet Fission in Tetracene Dimers.

Korovina NV, Joy J, Feng X, Feltenberger C, Krylov AI, Bradforth SE, Thompson ME.

J Am Chem Soc. 2018 Aug 15;140(32):10179-10190. doi: 10.1021/jacs.8b04401. Epub 2018 Aug 1.

PMID:
30016102

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