Schwerdtfeger P - Search Results

1

Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid.

Tonner R, Soloshonok VA, Schwerdtfeger P. Tonner R, et al. Among authors: schwerdtfeger p. Phys Chem Chem Phys. 2011 Jan 21;13(3):811-7. doi: 10.1039/c0cp01155j. Epub 2010 Oct 14. Phys Chem Chem Phys. 2011. PMID: 20949192

2

Lattice sum for a hexagonal close-packed structure and its dependence on the c/a ratio of the hexagonal cell parameters.

Burrows A, Cooper S, Schwerdtfeger P. Burrows A, et al. Among authors: schwerdtfeger p. Phys Rev E. 2023 Jun;107(6-2):065302. doi: 10.1103/PhysRevE.107.065302. Phys Rev E. 2023. PMID: 37464642

3

Solving a problem with a single parameter: a smooth bcc to fcc phase transition for metallic lithium.

Jerabek P, Burrows A, Schwerdtfeger P. Jerabek P, et al. Among authors: schwerdtfeger p. Chem Commun (Camb). 2022 Dec 1;58(96):13369-13372. doi: 10.1039/d2cc04928g. Chem Commun (Camb). 2022. PMID: 36377698

4

The periodic table and the physics that drives it.

Schwerdtfeger P, Smits OR, Pyykkö P. Schwerdtfeger P, et al. Nat Rev Chem. 2020 Jul;4(7):359-380. doi: 10.1038/s41570-020-0195-y. Epub 2020 Jun 29. Nat Rev Chem. 2020. PMID: 37127952 Review.

5

Analysis of parity violation in chiral molecules.

Bast R, Koers A, Gomes AS, Iliaš M, Visscher L, Schwerdtfeger P, Saue T. Bast R, et al. Among authors: schwerdtfeger p. Phys Chem Chem Phys. 2011 Jan 21;13(3):864-76. doi: 10.1039/c0cp01483d. Epub 2010 Dec 8. Phys Chem Chem Phys. 2011. PMID: 21140024 Free article.

6

Packed to the rafters: filling up C60 with rare gas atoms.

Tonner R, Frenking G, Lein M, Schwerdtfeger P. Tonner R, et al. Among authors: schwerdtfeger p. Chemphyschem. 2011 Aug 1;12(11):2081-4. doi: 10.1002/cphc.201100360. Epub 2011 Jun 7. Chemphyschem. 2011. PMID: 21656638

7

Stability of gas-phase tartaric acid anions investigated by quantum chemistry, mass spectrometry, and infrared spectroscopy.

Tonner R, Schwerdtfeger P, May AL, Steill JD, Berden G, Oomens J, Campagna SR, Compton RN. Tonner R, et al. Among authors: schwerdtfeger p. J Phys Chem A. 2012 May 17;116(19):4789-800. doi: 10.1021/jp3007156. Epub 2012 May 2. J Phys Chem A. 2012. PMID: 22486160

8

Structure and properties of the nonface-spiral fullerenes T-C₃₈₀, D₃-C₃₈₄, D₃-C₄₄₀, and D₃-C₆₇₂ and their halma and leapfrog transforms.

Wirz LN, Tonner R, Avery J, Schwerdtfeger P. Wirz LN, et al. Among authors: schwerdtfeger p. J Chem Inf Model. 2014 Jan 27;54(1):121-30. doi: 10.1021/ci4005578. Epub 2013 Dec 17. J Chem Inf Model. 2014. PMID: 24313688

9

A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory.

Sure R, Tonner R, Schwerdtfeger P. Sure R, et al. Among authors: schwerdtfeger p. J Comput Chem. 2015 Jan 15;36(2):88-96. doi: 10.1002/jcc.23787. J Comput Chem. 2015. PMID: 25503487

10

From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C980.

Wirz LN, Tonner R, Hermann A, Sure R, Schwerdtfeger P. Wirz LN, et al. Among authors: schwerdtfeger p. J Comput Chem. 2016 Jan 5;37(1):10-7. doi: 10.1002/jcc.23894. Epub 2015 Mar 26. J Comput Chem. 2016. PMID: 25821044

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