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Showing 1 to 12 of 17 entries
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Evolution of Oxygen-Ion and Proton Conductivity in Ca-Doped Ln.

Materials (Basel, Switzerland)

Shlyakhtina AV, Abrantes JCC, Gomes E, Lyskov NV, Konysheva EY, Chernyak SA, Kharitonova EP, Karyagina OK, Kolbanev IV, Shcherbakova LG.
PMID: 31374863
Materials (Basel). 2019 Aug 01;12(15). doi: 10.3390/ma12152452.

Sm

Ensuring scientific reproducibility in bio-macromolecular modeling via extensive, automated benchmarks.

Nature communications

Koehler Leman J, Lyskov S, Lewis SM, Adolf-Bryfogle J, Alford RF, Barlow K, Ben-Aharon Z, Farrell D, Fell J, Hansen WA, Harmalkar A, Jeliazkov J, Kuenze G, Krys JD, Ljubetič A, Loshbaugh AL, Maguire J, Moretti R, Mulligan VK, Nance ML, Nguyen PT, Ó Conchúir S, Roy Burman SS, Samanta R, Smith ST, Teets F, Tiemann JKS, Watkins A, Woods H, Yachnin BJ, Bahl CD, Bailey-Kellogg C, Baker D, Das R, DiMaio F, Khare SD, Kortemme T, Labonte JW, Lindorff-Larsen K, Meiler J, Schief W, Schueler-Furman O, Siegel JB, Stein A, Yarov-Yarovoy V, Kuhlman B, Leaver-Fay A, Gront D, Gray JJ, Bonneau R.
PMID: 34845212
Nat Commun. 2021 Nov 29;12(1):6947. doi: 10.1038/s41467-021-27222-7.

Each year vast international resources are wasted on irreproducible research. The scientific community has been slow to adopt standard software engineering practices, despite the increases in high-dimensional data, complexities of workflows, and computational environments. Here we show how scientific...

"Flora of Russia" on iNaturalist: a dataset.

Biodiversity data journal

Seregin AP, Bochkov DA, Shner JV, Garin EV, Pospelov IN, Prokhorov VE, Golyakov PV, Mayorov SR, Svirin SA, Khimin AN, Gorbunova MS, Kashirina ES, Kuryakova OP, Bolshakov BV, Ebel AL, Khapugin AA, Mallaliev MM, Mirvoda SV, Lednev SA, Nesterkova DV, Zelenova NP, Nesterova SA, Zelenkova VN, Vinogradov GM, Biryukova OV, Verkhozina AV, Zyrianov AP, Gerasimov SV, Murtazaliev RA, Basov YM, Marchenkova KY, Vladimirov DR, Safina DB, Dudov SV, Degtyarev NI, Tretyakova DV, Chimitov DG, Sklyar EA, Kandaurova AN, Bogdanovich SA, Dubynin AV, Chernyagina OA, Lebedev AV, Knyazev MS, Mitjushina IY, Filippova NV, Dudova KV, Kuzmin IV, Svetasheva TY, Zakharov VP, Travkin VP, Magazov YO, Teploukhov VY, Efremov AN, Deineko OV, Stepanov VV, Popov ES, Kuzmenckin DV, Strus TL, Zarubo TV, Romanov KV, Ebel AL, Tishin DV, Arkhipov VY, Korotkov VN, Kutueva SB, Gostev VV, Krivosheev MM, Gamova NS, Belova VA, Kosterin OE, Prokopenko SV, Sultanov RR, Kobuzeva IA, Dorofeev NV, Yakovlev AA, Danilevsky YV, Zolotukhina IB, Yumagulov DA, Glazunov VA, Bakutov VA, Danilin AV, Pavlov IV, Pushay ES, Tikhonova EV, Samodurov KV, Epikhin DV, Silaeva TB, Pyak AI, Fedorova YA, Samarin ES, Shilov DS, Borodulina VP, Kropocheva EV, Kosenkov GL, Bury UV, Mitroshenkova AE, Karpenko TA, Osmanov RM, Kozlova MV, Gavrilova TM, Senator SA, Khomutovskiy MI, Borovichev EA, Filippov IV, Ponomarenko SV, Shumikhina EA, Lyskov DF, Belyakov EA, Kozhin MN, Poryadin LS, Leostrin AV.
PMID: 33244292
Biodivers Data J. 2020 Nov 17;8:e59249. doi: 10.3897/BDJ.8.e59249. eCollection 2020.

BACKGROUND: The "Flora of Russia" project on iNaturalist brought together professional scientists and amateur naturalists from all over the country. Over 10,000 people were involved in the data collection.NEW INFORMATION: Within 20 months, the participants accumulated 750,143 photo observations...

Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates.

The Journal of chemical physics

Shaw RA, Manian A, Lyskov I, Russo SP.
PMID: 33639737
J Chem Phys. 2021 Feb 28;154(8):084102. doi: 10.1063/5.0039532.

This work presents algorithms for the efficient enumeration of configuration spaces following Boltzmann-like statistics, with example applications to the calculation of non-radiative rates, and an open-source implementation. Configuration spaces are found in several areas of physics, particularly wherever there...

KTb(MoO.

Inorganic chemistry

Morozov VA, Posokhova SM, Istomin SY, Deyneko DV, Savina AA, Redkin BS, Lyskov NV, Spassky DA, Belik AA, Lazoryak BI.
PMID: 34132522
Inorg Chem. 2021 Jul 05;60(13):9471-9483. doi: 10.1021/acs.inorgchem.1c00597. Epub 2021 Jun 16.

The influence of different synthesis routes on the structure and luminescent properties of KTb(MoO

Modeling radiative and non-radiative pathways at both the Franck-Condon and Herzberg-Teller approximation level.

The Journal of chemical physics

Manian A, Shaw RA, Lyskov I, Wong W, Russo SP.
PMID: 34364347
J Chem Phys. 2021 Aug 07;155(5):054108. doi: 10.1063/5.0058643.

Here, we present a concise model that can predict the photoluminescent properties of a given compound from first principles, both within and beyond the Franck-Condon approximation. The formalism required to compute fluorescence, Internal Conversion (IC), and Inter-System Crossing (ISC)...

Ab Initio Benchmark Study of Nonadiabatic S1-S2 Photodynamics of cis- and trans-Hexatriene.

The journal of physical chemistry. A

Komainda A, Lyskov I, Marian CM, Köppel H.
PMID: 27487471
J Phys Chem A. 2016 Aug 25;120(33):6541-56. doi: 10.1021/acs.jpca.6b04971. Epub 2016 Aug 15.

The dynamics of the nonadiabatically coupled lowest singlet excited states of cis- and trans-hexatriene are studied theoretically, in a comprehensive electronic structure and quantum dynamical investigation. At the ground state equilibrium geometry the relevant S2 and S1 states carry...

Proton and oxygen ion conductivity in the pyrochlore/fluorite family of Ln.

Dalton transactions (Cambridge, England : 2003)

Shlyakhtina AV, Pigalskiy KS, Belov DA, Lyskov NV, Kharitonova EP, Kolbanev IV, Borunova AB, Karyagina OK, Sadovskaya EM, Sadykov VA, Eremeev NF.
PMID: 29372920
Dalton Trans. 2018 Feb 13;47(7):2376-2392. doi: 10.1039/c7dt03912c.

The tolerance factor is a good criterion to understand the structural transitions in Ln

Ensuring scientific reproducibility in bio-macromolecular modeling via extensive, automated benchmarks.

Nature communications

Koehler Leman J, Lyskov S, Lewis SM, Adolf-Bryfogle J, Alford RF, Barlow K, Ben-Aharon Z, Farrell D, Fell J, Hansen WA, Harmalkar A, Jeliazkov J, Kuenze G, Krys JD, Ljubetič A, Loshbaugh AL, Maguire J, Moretti R, Mulligan VK, Nance ML, Nguyen PT, Ó Conchúir S, Roy Burman SS, Samanta R, Smith ST, Teets F, Tiemann JKS, Watkins A, Woods H, Yachnin BJ, Bahl CD, Bailey-Kellogg C, Baker D, Das R, DiMaio F, Khare SD, Kortemme T, Labonte JW, Lindorff-Larsen K, Meiler J, Schief W, Schueler-Furman O, Siegel JB, Stein A, Yarov-Yarovoy V, Kuhlman B, Leaver-Fay A, Gront D, Gray JJ, Bonneau R.
PMID: 34845212
Nat Commun. 2021 Nov 29;12(1):6947. doi: 10.1038/s41467-021-27222-7.

Each year vast international resources are wasted on irreproducible research. The scientific community has been slow to adopt standard software engineering practices, despite the increases in high-dimensional data, complexities of workflows, and computational environments. Here we show how scientific...

Redesign of the DFT/MRCI Hamiltonian.

The Journal of chemical physics

Lyskov I, Kleinschmidt M, Marian CM.
PMID: 26801017
J Chem Phys. 2016 Jan 21;144(3):034104. doi: 10.1063/1.4940036.

The combined density functional theory and multireference configuration interaction (DFT/MRCI) method of Grimme and Waletzke [J. Chem. Phys. 111, 5645 (1999)] is a well-established semi-empirical quantum chemical method for efficiently computing excited-state properties of organic molecules. As it turns...

The association between generalized joint hypermobility and active horizontal shoulder abduction in 10-15 year old competitive swimmers.

BMC sports science, medicine & rehabilitation

Junge T, Henriksen P, Andersen HL, Byskov LD, Knudsen HK, Juul-Kristensen B.
PMID: 27413535
BMC Sports Sci Med Rehabil. 2016 Jul 12;8:19. doi: 10.1186/s13102-016-0044-y. eCollection 2016.

BACKGROUND: Increased shoulder mobility and Generalised Joint Hypermobility (GJH) are assumed to be predisposing risk factors for shoulder injuries. The association between GJH and shoulder mobility among competitive swimmers is unknown. The aim was to study the association between...

Serverification of molecular modeling applications: the Rosetta Online Server that Includes Everyone (ROSIE).

PloS one

Lyskov S, Chou FC, Conchúir SÓ, Der BS, Drew K, Kuroda D, Xu J, Weitzner BD, Renfrew PD, Sripakdeevong P, Borgo B, Havranek JJ, Kuhlman B, Kortemme T, Bonneau R, Gray JJ, Das R.
PMID: 23717507
PLoS One. 2013 May 22;8(5):e63906. doi: 10.1371/journal.pone.0063906. Print 2013.

The Rosetta molecular modeling software package provides experimentally tested and rapidly evolving tools for the 3D structure prediction and high-resolution design of proteins, nucleic acids, and a growing number of non-natural polymers. Despite its free availability to academic users...

Showing 1 to 12 of 17 entries