Schwerdtfeger P - Search Results

1

New complexity for aromatic ring agostic interactions.

Sajjad MA, Christensen KE, Rees NH, Schwerdtfeger P, Harrison JA, Nielson AJ. Sajjad MA, et al. Among authors: schwerdtfeger p. Chem Commun (Camb). 2017 Apr 11;53(30):4187-4190. doi: 10.1039/c7cc01167a. Chem Commun (Camb). 2017. PMID: 28288219

2

Chasing the agostic interaction in ligand assisted cyclometallation reactions of palladium(ii).

Sajjad MA, Christensen KE, Rees NH, Schwerdtfeger P, Harrison JA, Nielson AJ. Sajjad MA, et al. Among authors: schwerdtfeger p. Dalton Trans. 2017 Nov 28;46(46):16126-16138. doi: 10.1039/c7dt03525j. Dalton Trans. 2017. PMID: 29125163

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 adsorption of CO on charged and neutral Au and Au2: a comparison between wave-function based and density functional theory.

Schwerdtfeger P, Lein M, Krawczyk RP, Jacob CR. Schwerdtfeger P, et al. J Chem Phys. 2008 Mar 28;128(12):124302. doi: 10.1063/1.2834693. J Chem Phys. 2008. PMID: 18376914

5

Complete basis set limit second-order Møller-Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon.

Hermann A, Schwerdtfeger P. Hermann A, et al. Among authors: schwerdtfeger p. J Chem Phys. 2009 Dec 28;131(24):244508. doi: 10.1063/1.3279303. J Chem Phys. 2009. PMID: 20059080

6

Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I).

Nahrwold S, Berger R, Schwerdtfeger P. Nahrwold S, et al. Among authors: schwerdtfeger p. J Chem Phys. 2014 Jan 14;140(2):024305. doi: 10.1063/1.4852176. J Chem Phys. 2014. PMID: 24437875

7

Large vibrationally induced parity violation effects in CHDBrI.

Eduardus, Shagam Y, Landau A, Faraji S, Schwerdtfeger P, Borschevsky A, Pašteka LF. Eduardus, et al. Among authors: schwerdtfeger p. Chem Commun (Camb). 2023 Dec 7;59(98):14579-14582. doi: 10.1039/d3cc03787h. Chem Commun (Camb). 2023. PMID: 37990542

8

The quadrupole moment of the 3/2+ nuclear ground state of 197Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state.

Schwerdtfeger P, Bast R, Gerry MC, Jacob CR, Jansen M, Kellö V, Mudring AV, Sadlej AJ, Saue T, Söhnel T, Wagner FE. Schwerdtfeger P, et al. J Chem Phys. 2005 Mar 22;122(12):124317. doi: 10.1063/1.1869975. J Chem Phys. 2005. PMID: 15836388

9

Ground-state properties and static dipole polarizabilities of the alkali dimers from K2 n to Fr2 n(n=0,+1) from scalar relativistic pseudopotential coupled cluster and density functional studies.

Lim IS, Schwerdtfeger P, Söhnel T, Stoll H. Lim IS, et al. Among authors: schwerdtfeger p. J Chem Phys. 2005 Apr 1;122(13):134307. doi: 10.1063/1.1869979. J Chem Phys. 2005. PMID: 15847465

10

The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory.

Gaston N, Schwerdtfeger P, Saue T, Greif J. Gaston N, et al. Among authors: schwerdtfeger p. J Chem Phys. 2006 Jan 28;124(4):044304. doi: 10.1063/1.2139670. J Chem Phys. 2006. PMID: 16460159

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