Malkina OL - Search Results

1

Phosphine and Selenoether peri-Substituted Acenaphthenes and Their Transition-Metal Complexes: Structural and NMR Investigations.

Zhang L, Christie FA, Tarcza AE, Lancaster HG, Taylor LJ, Bühl M, Malkina OL, Woollins JD, Carpenter-Warren CL, Cordes DB, Slawin AMZ, Chalmers BA, Kilian P. Zhang L, et al. Among authors: malkina ol. Inorg Chem. 2023 Oct 2;62(39):16084-16100. doi: 10.1021/acs.inorgchem.3c02255. Epub 2023 Sep 18. Inorg Chem. 2023. PMID: 37722079 Free PMC article.

2

The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals.

Misenkova D, Lemken F, Repisky M, Noga J, Malkina OL, Komorovsky S. Misenkova D, et al. Among authors: malkina ol. J Chem Phys. 2022 Oct 28;157(16):164114. doi: 10.1063/5.0103928. J Chem Phys. 2022. PMID: 36319402

3

Transmission of spin-polarization by π-orbitals: an approach to assessing its effect on NMR spin-spin coupling and EPR hyperfine structure.

Malkina OL, Lemken F, Asher JR, Hierso JC, Bűhl M, Malkin VG. Malkina OL, et al. Phys Chem Chem Phys. 2022 Oct 12;24(39):24039-24049. doi: 10.1039/d2cp03295c. Phys Chem Chem Phys. 2022. PMID: 36168793

4

Distinguishing "Through-Space" from "Through-Bonds" Contribution in Indirect Nuclear Spin-Spin Coupling: General Approaches Applied to Complex J_PP and J_PSe Scalar Couplings.

Malkina OL, Hierso JC, Malkin VG. Malkina OL, et al. J Am Chem Soc. 2022 Jun 22;144(24):10768-10784. doi: 10.1021/jacs.2c01637. Epub 2022 Jun 10. J Am Chem Soc. 2022. PMID: 35687121

5

ReSpect: Relativistic spectroscopy DFT program package.

Repisky M, Komorovsky S, Kadek M, Konecny L, Ekström U, Malkin E, Kaupp M, Ruud K, Malkina OL, Malkin VG. Repisky M, et al. Among authors: malkina ol. J Chem Phys. 2020 May 14;152(18):184101. doi: 10.1063/5.0005094. J Chem Phys. 2020. PMID: 32414255

6

Dihydrogen contacts observed by through-space indirect NMR coupling.

Dračínský M, Buchta M, Buděšínský M, Vacek-Chocholoušová J, Stará IG, Starý I, Malkina OL. Dračínský M, et al. Among authors: malkina ol. Chem Sci. 2018 Aug 13;9(38):7437-7446. doi: 10.1039/c8sc02859a. eCollection 2018 Oct 14. Chem Sci. 2018. PMID: 30319744 Free PMC article.

7

A Study of Through-Space and Through-Bond J_PP Coupling in a Rigid Nonsymmetrical Bis(phosphine) and Its Metal Complexes.

Chalmers BA, Nejman PS, Llewellyn AV, Felaar AM, Griffiths BL, Portman EI, Gordon EL, Fan KJH, Woollins JD, Bühl M, Malkina OL, Cordes DB, Slawin AMZ, Kilian P. Chalmers BA, et al. Among authors: malkina ol. Inorg Chem. 2018 Mar 19;57(6):3387-3398. doi: 10.1021/acs.inorgchem.8b00162. Epub 2018 Mar 8. Inorg Chem. 2018. PMID: 29517228

8

Visualization of Electron Paramagnetic Resonance Hyperfine Structure Coupling Pathways.

Malkin VG, Malkina OL, Zhidomirov GM. Malkin VG, et al. Among authors: malkina ol. J Phys Chem A. 2017 May 11;121(18):3580-3587. doi: 10.1021/acs.jpca.7b01833. Epub 2017 Apr 27. J Phys Chem A. 2017. PMID: 28410441

9

Energy anisotropy as a function of the direction of spin magnetization for a doublet system.

Cherry PJ, Malkin VG, Malkina OL, Asher JR. Cherry PJ, et al. Among authors: malkina ol. J Chem Phys. 2016 Nov 7;145(17):174108. doi: 10.1063/1.4966236. J Chem Phys. 2016. PMID: 27825217

10

Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties.

Konecny L, Kadek M, Komorovsky S, Malkina OL, Ruud K, Repisky M. Konecny L, et al. Among authors: malkina ol. J Chem Theory Comput. 2016 Dec 13;12(12):5823-5833. doi: 10.1021/acs.jctc.6b00740. Epub 2016 Nov 15. J Chem Theory Comput. 2016. PMID: 27792323

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