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Quantum Mechanical-Cluster Approach to Solve the Bioisosteric Replacement Problem in Drug Design.
J Chem Inf Model. 2023 Feb 27;63(4):1239-1248. doi: 10.1021/acs.jcim.2c01212. Epub 2023 Feb 10.
J Chem Inf Model. 2023.
PMID: 36763797
The role of human in the loop: lessons from D3R challenge 4.
Stroganov OV, Novikov FN, Medvedev MG, Dmitrienko AO, Gerasimov I, Svitanko IV, Chilov GG.
Stroganov OV, et al.
J Comput Aided Mol Des. 2020 Feb;34(2):121-130. doi: 10.1007/s10822-020-00291-4. Epub 2020 Jan 21.
J Comput Aided Mol Des. 2020.
PMID: 31965405
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Comment on "Pushing the frontiers of density functionals by solving the fractional electron problem".
Gerasimov IS, Losev TV, Epifanov EY, Rudenko I, Bushmarinov IS, Ryabov AA, Zhilyaev PA, Medvedev MG.
Gerasimov IS, et al.
Science. 2022 Aug 5;377(6606):eabq3385. doi: 10.1126/science.abq3385. Epub 2022 Aug 5.
Science. 2022.
PMID: 35926034
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The charge-assisted hydrogen-bonded organic framework (CAHOF) self-assembled from the conjugated acid of tetrakis(4-aminophenyl)methane and 2,6-naphthalenedisulfonate as a new class of recyclable Brønsted acid catalysts.
Kuznetsova SA, Gak AS, Nelyubina YV, Larionov VA, Li H, North M, Zhereb VP, Smol'yakov AF, Dmitrienko AO, Medvedev MG, Gerasimov IS, Saghyan AS, Belokon YN.
Kuznetsova SA, et al. Among authors: gerasimov is.
Beilstein J Org Chem. 2020 May 26;16:1124-1134. doi: 10.3762/bjoc.16.99. eCollection 2020.
Beilstein J Org Chem. 2020.
PMID: 32550927
Free PMC article.
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The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.
Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, Poole D, Piecuch P, Pham BQ, Mironov V, Mato J, Leonard S, Leang SS, Ivanic J, Hayes J, Harville T, Gururangan K, Guidez E, Gerasimov IS, Friedl C, Ferreras KN, Elliott G, Datta D, Cruz DDA, Carrington L, Bertoni C, Barca GMJ, Alkan M, Gordon MS.
Zahariev F, et al. Among authors: gerasimov is.
J Chem Theory Comput. 2023 Oct 24;19(20):7031-7055. doi: 10.1021/acs.jctc.3c00379. Epub 2023 Oct 4.
J Chem Theory Comput. 2023.
PMID: 37793073
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