156 citations · 779 across the 17 of their papers we have counts for
17 papers
Towards detection of the molecular parity violation in chiral Ru(acac) and Os(acac)
Marit R. Fiechter, Pi A. B. Haase, Nidal Saleh +9
We present a theory-experiment investigation of the helically chiral compounds Ru(acac) and Os(acac) as candidates for the next-generation experiments for detection of mole…
Instability of the Body-Centered Cubic Lattice within the Sticky Hard Sphere and Lennard-Jones Model obtained from Exact Lattice Summations
Antony Burrows, Shaun Cooper, Peter Schwerdtfeger
A smooth path of rearrangement from the body-centered cubic (bcc) to the face-centered cubic (fcc) lattice is obtained by introducing a single parameter to cuboidal lattice vectors…
The Cuboidal Lattices and their Lattice Sums
Antony Burrows, Shaun Cooper, Peter Schwerdtfeger
Lattice sums of cuboidal lattices, which connect the face-centered with the mean-centered and the body-centered cubic lattices through parameter dependent lattice vectors, are eval…
The Lennard Jones Potential Revisited -- Analytical Expressions for Vibrational Effects in Cubic and Hexagonal Close-Packed Lattices
Peter Schwerdtfeger, Antony Burrows, Odile R. Smits
Analytical formulae are derived for the zero-point vibrational energy and anharmonicity corrections of the cohesive energy and the mode Grüneisen parameter within the Einstein mode…
The Static Dipole Polarizability of Palladium from Relativistic Coupled Cluster Theory
Paul Jerabek, Peter Schwerdtfeger, Jeffrey K. Nagle
Nonrelativistic and relativistic coupled-cluster calculations extrapolated to the complete basis set limit including excitations up to the quintuple level (CCSDTQP) were carried ou…
Material Size Dependence on Fundamental Constants
Lukáš F. Pašteka, Yongliang Hao, Anastasia Borschevsky +2
Precise experimental setups for detection of variation of fundamental constants, scalar dark matter, or gravitational waves, such as laser interferometers, optical cavities and res…
The nuclear anapole moment interaction in BaF from relativistic coupled cluster theory
Yongliang Hao, Miroslav Ilias, Ephraim Eliav +3
We present high accuracy relativistic coupled cluster calculations of the P-odd interaction coefficient describing the nuclear anapole moment effect on the molecular electron…
The Gregory-Newton Problem for Kissing Sticky Spheres
Lukas Trombach, Peter Schwerdtfeger
All possible non-isomorphic arrangements of 12 spheres kissing a central sphere (the Gregory-Newton problem) are obtained for the sticky-hard-sphere (SHS) model, and subsequently p…
From Sticky-Hard-Sphere to Lennard-Jones-Type Clusters
Lukas Trombach, Robert S. Hoy, David J. Wales +1
A relation between the set of non-isomorphic sticky hard sphere clusters and the sets of local energy minima $…
Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit
Paul Jerabek, Bastian Schuetrumpf, Peter Schwerdtfeger +1
Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Sp…
Relativistic study of the nuclear anapole moment effects in diatomic molecules
A. Borschevsky, M. M. Iliaš, V. A. Dzuba +2
Nuclear-spin-dependent (NSD) parity violating effects are studied for a number of diatomic molecules using relativistic Hartree-Fock and density functional theory and accounting fo…
Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I)
Sophie Nahrwold, Robert Berger, Peter Schwerdtfeger
Density functional theory within the two-component quasi-relativistic zeroth-order regular approximation (ZORA) is used to predict parity violation shifts in 183W nuclear magnetic…
Sensitivity to alpha-variation in ultracold atomic-scattering experiments
A. Borschevsky, K. Beloy, V. V. Flambaum +1
We present numerical calculations for cesium and mercury to estimate the sensitivity of the scattering length to the variation of the fine structure constant alpha. The method used…
Progress toward a first observation of parity violation in chiral molecules by high-resolution laser spectroscopy
Benoît Darquié, Clara Stoeffler, Alexander Shelkovnikov +12
Parity violation (PV) effects in chiral molecules have so far never been experimentally observed. To take this challenge up, a consortium of physicists, chemists, theoreticians and…
Homogeneous Gold Catalysis through Relativistic Effects: Addition of Water to Propyne
Matthias Lein, A. Stephen K. Hashmi, Peter Schwerdtfeger
In the catalytic addition of water to propyne the Au(III) catalyst is not stable under non-relativistic conditions and dissociates into a Au(I) compound and Cl2. This implies that…
The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury
Beate Paulus, Krzysztof Rosciszewski, Nicola Gaston +2
A many-body expansion for mercury clusters of the form E = \sum_{i<j}Δε_{ij} + \sum_{i<j<k}Δε_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the…
Excited States of Ladder-type Poly-p-phenylene Oligomers
Joerg Rissler, Florian Gebhard, Peter Schwerdtfeger +1
Ground state properties and excited states of ladder-type paraphenylene oligomers are calculated applying semiempirical methods for up to eleven phenylene rings. The results are in…