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Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods.
J Chem Theory Comput. 2022 Jul 12;18(7):4186-4202. doi: 10.1021/acs.jctc.2c00144. Epub 2022 Jun 27.
J Chem Theory Comput. 2022.
PMID: 35759470
Free PMC article.
First principles calculations of optical properties for oxygen vacancies in binary metal oxides.
Strand J, Chulkov SK, Watkins MB, Shluger AL.
Strand J, et al. Among authors: chulkov sk.
J Chem Phys. 2019 Jan 28;150(4):044702. doi: 10.1063/1.5078682.
J Chem Phys. 2019.
PMID: 30709253
Free article.
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Schütt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Borštnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, Müller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Glöß A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, VandeVondele J, Krack M, Hutter J.
Kühne TD, et al.
J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045.
J Chem Phys. 2020.
PMID: 33687235
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The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study.
Poli E, Elliott JD, Chulkov SK, Watkins MB, Teobaldi G.
Poli E, et al. Among authors: chulkov sk.
Front Chem. 2019 Apr 10;7:210. doi: 10.3389/fchem.2019.00210. eCollection 2019.
Front Chem. 2019.
PMID: 31024896
Free PMC article.
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Reconstruction of Density Functionals from Kohn-Sham Potentials by Integration along Density Scaling Paths.
Gaiduk AP, Chulkov SK, Staroverov VN.
Gaiduk AP, et al. Among authors: chulkov sk.
J Chem Theory Comput. 2009 Apr 14;5(4):699-707. doi: 10.1021/ct800514z. Epub 2009 Mar 10.
J Chem Theory Comput. 2009.
PMID: 26609574
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A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: acetylene on Cu(001).
Chulkov SK, Benoit DM.
Chulkov SK, et al.
J Chem Phys. 2013 Dec 7;139(21):214704. doi: 10.1063/1.4829461.
J Chem Phys. 2013.
PMID: 24320391
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Analysis of rich inelastic electron tunneling spectra: case study of terthiophene on Au(111).
Koslowski B, Maurer N, Stocker M, Chulkov SK, Benoit DM, Ziemann P.
Koslowski B, et al. Among authors: chulkov sk.
Rev Sci Instrum. 2013 Apr;84(4):043907. doi: 10.1063/1.4803008.
Rev Sci Instrum. 2013.
PMID: 23635209
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Towards a scalable and accurate quantum approach for describing vibrations of molecule-metal interfaces.
Benoit DM, Madebene B, Ulusoy I, Mancera L, Scribano Y, Chulkov S.
Benoit DM, et al.
Beilstein J Nanotechnol. 2011;2:427-47. doi: 10.3762/bjnano.2.48. Epub 2011 Aug 10.
Beilstein J Nanotechnol. 2011.
PMID: 22003450
Free PMC article.
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