List of works - Peter Schwerdtfeger

A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon

scientific article published on 09 July 2018

A comparison of metallophilic interactions in group 11[X–M–PH3]n (n=2–3) complex halides (M=Cu, Ag, Au; X=Cl, Br, I) from density functional theory

scientific article (publication date: September 2008)

A systematic search for minimum structures of small gold clusters Au(n) (n=2-20) and their electronic properties

scientific article published in August 2009

Alpha-CrCl2 under pressure: prediction of a metallic phase transition.

scientific article published in October 2009

Analysis of parity violation in chiral molecules

scientific article

Atomic domain magnetic nanoalloys: interplay between molecular structure and temperature dependent magnetic and dielectric properties in manganese doped tin clusters

scientific article published on 6 October 2014

Azolylpentazoles as high-energy materials: a computational study

scientific article published in November 2003

Biomolecular Homochirality and Electroweak Interactions. I. The Yamagata Hypothesis

Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials

scientific article published in July 2012

Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: Test calculations for Au, AuF, and Snn cluster (n ⩽ 20) ⬇️

scientific article published on May 28, 2011

Caesium chemistry: Beyond state I.

scientific article published in October 2013

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

scientific article

Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study

scientific article

Clinical predictors for germline mutations in head and neck paraganglioma patients: cost reduction strategy in genetic diagnostic process as fall-out

scientific article published on 7 April 2009

Communication: Ab initio Joule–Thomson inversion data for argon ⬇️

scientific article published on February 21, 2013

Comparison of ab initio and density functional calculations of electric field gradients: The 57Fe nuclear quadrupole moment from Mössbauer data

Comprehensive theoretical study of all 1812 C60 isomers

scientific article published on 24 May 2017

Copernicium: A Relativistic Noble Liquid

scientific article published on 25 October 2019

Correction to "Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory"

scientific article published on 16 September 2019

Correction: Strong enhancement of parity violation effects in chiral uranium compounds

scientific article published in 2014

Coulomb-stable triply charged diatomic:HeY3+

article

Cover Picture: Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes (Chem. Eur. J. 26/2016)

Cu63andAu197nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

scientific article published on 25 September 2007

Dative and electron-sharing bonding in transition metal compounds

scientific article published on 26 October 2018

Electronic properties for small tin clusters Sn(n) (n < or = 20) from density functional theory and the convergence toward the solid state

scientific article published in April 2010

Evidence for Low‐Temperature Melting of Mercury owing to Relativity ⬇️

scientific article published on June 18, 2013

Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li[sup +] to 119[sup +]

Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation.

scientific article published on 13 July 2014

Gold Goes Nano—From Small Clusters to Low‐Dimensional Assemblies ⬇️

scholarly article by Peter Schwerdtfeger published 29 April 2003 in Angewandte Chemie International Edition

Gold dichloride and gold dibromide with gold atoms in three different oxidation states

scientific article published in January 2003

Ground State Electron Configuration of Element 111

scientific article published in Physical Review Letters

Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation

scientific article published on 7 May 2012

Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes

In Defense of Merit in Science

scientific article published on 28 April 2023

Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu).

scientific article

Is Eka-Mercury (Element 112) a Group 12 Metal?

scholarly article by Nicola Gaston et al published 26 February 2007 in Angewandte Chemie International Edition

Large parity-violation effects in heavy-metal-containing chiral compounds

scientific article published on 01 March 2003

Low valencies and periodic trends in heavy element chemistry. A theoretical study of relativistic effects and electron correlation effects in Group 13 and Period 6 hydrides and halides

scientific article published in 1992

MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2

Melting at high pressure: can first-principles computational chemistry challenge diamond-anvil cell experiments?

scientific article published on 7 November 2013

Melting of "non-magic" argon clusters and extrapolation to the bulk limit

scientific article published in January 2014

NWHClI: a small and compact chiral molecule with large parity-violation effects in the vibrational spectrum

scientific article

Nanoporous Graphene Membranes for Efficient 3He/4He Separation

New complexity for aromatic ring agostic interactions

scientific article published on 13 March 2017

Novel hollow all-carbon structures

scientific article

Oganesson Is a Semiconductor: On the Relativistic Band-Gap Narrowing in the Heaviest Noble-Gas Solids

scientific article published on 28 August 2019

Parity Non-Conservation and NMR Observables within the 4-Component Relativistic Framework

scientific article published on 27 October 2006

Pressure dependent stability and structure of carbon dioxide--a density functional study including long-range corrections

scientific article published in November 2013

Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

scientific article

Reaction of Iodoform and Isopropyl Grignard Reagent Revisited

Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy

scientific article published on 4 May 2005

Relativistic Quantum Chemistry of the Superheavy Elements. Closed-Shell Element 114 as a Case Study

scholarly article by Peter Schwerdtfeger & Michael Seth published 2002 in Journal of Nuclear and Radiochemical Sciences

Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution

scientific article published on 30 September 2015

Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119

Relativistic four- and two-component calculations of parity violation effects in chiral tungsten molecules of the form NWXYZ (X, Y, Z = H, F, Cl, Br, or I).

scientific article

Relativistic second-order many-body and density-functional theory for the parity-violation contribution to theC‐Fstretching mode in CHFClBr

article by Peter Schwerdtfeger et al published 10 January 2005 in Physical Review A

Sensitivity of the thermal and acoustic virial coefficients of argon to the argon interaction potential

scientific article published in August 2012

Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory

scientific article published on 06 May 2019

Solid state density functional calculations for the group 11 monohalides

scientific article

Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114

scholarly article in Physical Review B, vol. 82 no. 15, October 2010

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

scientific article published on 2 May 2012

Stability of the gold(i)-phosphine bond. A comparison with other group 11 elements

scientific article published on 01 February 2003

Strong enhancement of parity violation effects in chiral uranium compounds

scientific article published on August 2014

Structure and electric properties of Sn(N) clusters (N = 6-20) from combined electric deflection experiments and quantum theoretical studies

scientific article published on December 2008

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

scientific article published on 17 December 2013

Structures, inversion barriers, and parity violation effects in chiral SeOXY molecules (X,Y = H, F, Cl, Br, or I).

scientific article

The Stability of the Oxidation State +4 in Group 14 Compounds from Carbon to Element 114

scientific article published on 01 October 1998

The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds

The chemistry of the superheavy elements. II. The stability of high oxidation states in group 11 elements: Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111

The molecular structure of different species of cuprous chloride from gas-phase electron diffraction and quantum chemical calculations

scientific article published in January 2003

The pseudopotential approximation in electronic structure theory

scientific article published on August 2011

The search for the species with the highest coordination number.

scientific article

The static electric dipole polarizability of Rb+

The topology of fullerenes

scientific article

The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C–C*–CO bending mode

article published in 2004

Theoretical Investigations into Transition Metal−Group 13 Element Bonding: Comparison between Ruthenium Porphyrin and Ruthenium Carbonyl Diyl Compounds

scientific article published in November 2002

Tipping the Balance between Ligand and Metal Protonation due to Relativistic Effects: Unusually High Proton Affinity in Gold(I) Pincer Complexes.

scientific article published in March 2018

Towards J/mol Accuracy for the Cohesive Energy of Solid Argon

scientific article

Up to fourth virial coefficients from simple and efficient internal-coordinate sampling: Application to neon ⬇️

scientific article published on July 7, 2012

Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations

scientific article published on August 2006

Xenon Suboxides Stable under Pressure

scientific article published on 5 December 2014

List of works by Peter Schwerdtfeger

A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon

A comparison of metallophilic interactions in group 11[X–M–PH3]n (n=2–3) complex halides (M=Cu, Ag, Au; X=Cl, Br, I) from density functional theory

A systematic search for minimum structures of small gold clusters Au(n) (n=2-20) and their electronic properties

Alpha-CrCl2 under pressure: prediction of a metallic phase transition.

Analysis of parity violation in chiral molecules

Atomic domain magnetic nanoalloys: interplay between molecular structure and temperature dependent magnetic and dielectric properties in manganese doped tin clusters

Azolylpentazoles as high-energy materials: a computational study

Biomolecular Homochirality and Electroweak Interactions. I. The Yamagata Hypothesis

Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials

Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: Test calculations for Au, AuF, and Snn cluster (n ⩽ 20) ⬇️

Caesium chemistry: Beyond state I.

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

Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study

Clinical predictors for germline mutations in head and neck paraganglioma patients: cost reduction strategy in genetic diagnostic process as fall-out

Communication: Ab initio Joule–Thomson inversion data for argon ⬇️

Comparison of ab initio and density functional calculations of electric field gradients: The 57Fe nuclear quadrupole moment from Mössbauer data

Comprehensive theoretical study of all 1812 C60 isomers

Copernicium: A Relativistic Noble Liquid

Correction to "Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory"

Correction: Strong enhancement of parity violation effects in chiral uranium compounds

Coulomb-stable triply charged diatomic:HeY3+

Cover Picture: Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes (Chem. Eur. J. 26/2016)

Cu63andAu197nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

Dative and electron-sharing bonding in transition metal compounds

Electronic properties for small tin clusters Sn(n) (n < or = 20) from density functional theory and the convergence toward the solid state

Evidence for Low‐Temperature Melting of Mercury owing to Relativity ⬇️

Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li[sup +] to 119[sup +]

Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation.

Gold Goes Nano—From Small Clusters to Low‐Dimensional Assemblies ⬇️

Gold dichloride and gold dibromide with gold atoms in three different oxidation states

Ground State Electron Configuration of Element 111

Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation

Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes

In Defense of Merit in Science

Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu).

Is Eka-Mercury (Element 112) a Group 12 Metal?

Large parity-violation effects in heavy-metal-containing chiral compounds

Low valencies and periodic trends in heavy element chemistry. A theoretical study of relativistic effects and electron correlation effects in Group 13 and Period 6 hydrides and halides

MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2

Melting at high pressure: can first-principles computational chemistry challenge diamond-anvil cell experiments?

Melting of "non-magic" argon clusters and extrapolation to the bulk limit

NWHClI: a small and compact chiral molecule with large parity-violation effects in the vibrational spectrum

Nanoporous Graphene Membranes for Efficient 3He/4He Separation

New complexity for aromatic ring agostic interactions

Novel hollow all-carbon structures

Oganesson Is a Semiconductor: On the Relativistic Band-Gap Narrowing in the Heaviest Noble-Gas Solids

Parity Non-Conservation and NMR Observables within the 4-Component Relativistic Framework

Pressure dependent stability and structure of carbon dioxide--a density functional study including long-range corrections

Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy

Reaction of Iodoform and Isopropyl Grignard Reagent Revisited

Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy

Relativistic Quantum Chemistry of the Superheavy Elements. Closed-Shell Element 114 as a Case Study

Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution

Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119

Relativistic four- and two-component calculations of parity violation effects in chiral tungsten molecules of the form NWXYZ (X, Y, Z = H, F, Cl, Br, or I).

Relativistic second-order many-body and density-functional theory for the parity-violation contribution to theC‐Fstretching mode in CHFClBr

Sensitivity of the thermal and acoustic virial coefficients of argon to the argon interaction potential

Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory

Solid state density functional calculations for the group 11 monohalides

Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114

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

Stability of the gold(i)-phosphine bond. A comparison with other group 11 elements

Strong enhancement of parity violation effects in chiral uranium compounds

Structure and electric properties of Sn(N) clusters (N = 6-20) from combined electric deflection experiments and quantum theoretical studies

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

Structures, inversion barriers, and parity violation effects in chiral SeOXY molecules (X,Y = H, F, Cl, Br, or I).

The Stability of the Oxidation State +4 in Group 14 Compounds from Carbon to Element 114

The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds

The chemistry of the superheavy elements. II. The stability of high oxidation states in group 11 elements: Relativistic coupled cluster calculations for the di-, tetra- and hexafluoro metallates of Cu, Ag, Au, and element 111

The molecular structure of different species of cuprous chloride from gas-phase electron diffraction and quantum chemical calculations

The pseudopotential approximation in electronic structure theory

The search for the species with the highest coordination number.

The static electric dipole polarizability of Rb+

The topology of fullerenes

The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C–C*–CO bending mode

Theoretical Investigations into Transition Metal−Group 13 Element Bonding: Comparison between Ruthenium Porphyrin and Ruthenium Carbonyl Diyl Compounds

Tipping the Balance between Ligand and Metal Protonation due to Relativistic Effects: Unusually High Proton Affinity in Gold(I) Pincer Complexes.

Towards J/mol Accuracy for the Cohesive Energy of Solid Argon

Up to fourth virial coefficients from simple and efficient internal-coordinate sampling: Application to neon ⬇️