P. Schwerdtfeger

发表

Lukas N. Wirz, P. Schwerdtfeger, J. Avery, 2014, Wiley interdisciplinary reviews. Computational molecular science.

Relativistic effects in molecules: pseudopotential calculations for TIH+, TIH and TIH3

P. Schwerdtfeger, P Schwerdtfeger, 1987 .

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

P. Schwerdtfeger, M. Seth, F. Cooke, 1998 .

From sticky-hard-sphere to Lennard-Jones-type clusters.

D. Wales, P. Schwerdtfeger, Lukas Trombach, 2018, Physical review. E.

The Lennard-Jones Potential Revisited: Analytical Expressions for Vibrational Effects in Cubic and Hexagonal Close-Packed Lattices.

P. Schwerdtfeger, Antony Burrows, O. Smits, 2020, The journal of physical chemistry. A.

Gregory-Newton problem for kissing sticky spheres

P. Schwerdtfeger, Lukas Trombach, 2018, Physical Review E.

Extension of the Lennard-Jones potential: Theoretical investigations into rare-gas clusters and crystal lattices of He, Ne, Ar, and Kr using many-body interaction expansions

Robert P. Krawczyk, P. Schwerdtfeger, N. Gaston, 2006 .

The search for the species with the highest coordination number.

P. Schwerdtfeger, A. Hermann, M. Lein, 2007, Angewandte Chemie.

Land-atmosphere interaction in a semiarid region: the bunny fence experiment

T. Lyons, R. Smith, J. Hacker, 1993 .

Electronic and Steric Manipulation of the Preagostic Interaction in Isoquinoline Complexes of RhI

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2017 .

Weak M···H–C Interactions in Neutral Complexes, Anions and Cations of Palladium(II) and Rhodium(I) Containing the iso‐Quinoline Ligand – Anagostic or Preagostic?

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2017 .

Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L = H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6)

Roland H. Hertwig, P. Schwerdtfeger, H. Schwarz, 1995 .

Electronic and Steric Manipulation of the Agostic Interaction in benzo[h ]quinoline Complexes of Pd(II) and Implications for the Formation of η1 -Pd-C Bonds

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2020 .

A Search by NBO Analysis for Syndetic Donation in Known X-ray Structures of Transition Metal Complexes with Close Aromatic Ring C-H···Metal Approaches

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2020 .

Evaluation of the Agostic and Syndetic Donations in Aromatic Ring Agostic Interactions Involved in Heteroatom Ligand-Directed C–H Bond Activation

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2019, Organometallics.

NBO Orbital Interaction Analysis for the Ambiphilic Metal–Ligand Activation/Concerted Metalation Deprotonation (AMLA/CMD) Mechanism Involved in the Cyclopalladation Reaction of N,N-Dimethylbenzylamine with Palladium Acetate

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2018, Organometallics.

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

P. Schwerdtfeger, N. Rees, A. J. Nielson, 2017, Dalton transactions.

Interplay of Steric and Electronic Effects on the Bonding Components in Aromatic Ring Agostic Interactions

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2017 .

Gold goes nano--from small clusters to low-dimensional assemblies.

P. Schwerdtfeger, 2003, Angewandte Chemie.

Convergence of the many-body expansion of interaction potentials: From van der Waals to covalent and metallic systems

Peter Schwerdtfeger, Matthias Lein, James J.P. Stewart, 2007 .

Fullerene ( Version 4 . 5 ) A Program for the Topological Analysis of Fullerenes User ’ s Manual

Lukas N. Wirz, P. Schwerdtfeger, J. Avery, 2013 .

ATOMIC STATIC DIPOLE POLARIZABILITIES

Peter Schwerdtfeger, P. Schwerdtfeger, 2006 .

Caesium chemistry: Beyond state I.

P. Schwerdtfeger, S. Riedel, 2013, Nature chemistry.

Relativistic electronic structure theory

P. Schwerdtfeger, 2002 .

Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit.

P. Jerabek, W. Nazarewicz, P. Schwerdtfeger, 2017, Physical review letters.

Can an ab initio three-body virial equation describe the mercury gas phase?

P. Schwerdtfeger, M. Wormit, R. Hellmann, 2014, The journal of physical chemistry. B.

The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH

P. Schwerdtfeger, H. Stoll, J. K. Laerdahl, 2000 .

Relativistic effects in gold chemistry. V. Group 11 dipole polarizabilities and weak bonding in monocarbonyl compounds

P. Schwerdtfeger, G. Bowmaker, G. A. Bowmaker, 1994 .

The polarisability of Hg and the ground-state interaction potential of Hg2

P. Pyykkö, P. Schwerdtfeger, J. Li, 1994 .

Blueshifting the onset of optical UV absorption for water under pressure.

P. Schwerdtfeger, A. Hermann, 2011, Physical review letters.

Physical Principles Of Micro Meteorological Measurements

P. Schwerdtfeger, 1976 .

Material Size Dependence on Fundamental Constants.

P. Schwerdtfeger, V. Flambaum, L. Pašteka, 2018, Physical review letters.

Chemical Bonding and Bonding Models of Main-Group Compounds.

G. Frenking, P. Schwerdtfeger, S. Pan, 2019, Chemical reviews.

Comprehensive theoretical study of all 1812 C60 isomers.

Andreas Hansen, S. Grimme, P. Schwerdtfeger, 2017, Physical chemistry chemical physics : PCCP.

Rotational spectrum of the molecular ion NH{sup +} as a probe for Î± and m{sub e}/m{sub p} variation

A. Hauser, P. Schwerdtfeger, V. Flambaum, 2011, 1105.3530.

Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes.

Lai‐Sheng Wang, P. Schwerdtfeger, S. Rampino, 2016, Chemistry.

Relativistic and electron-correlation contributions in atomic and molecular properties: benchmark calculations on Au and Au2

P. Schwerdtfeger, 1991 .

d2 Complexes of tungsten containing p-toluonitrileas a four- or two-electron donor and oxidative addition giving thetwo-electron donor acylimido ligandNCOC6H4Me-4

P. Schwerdtfeger, P. Hunt, A. J. Nielson, 1997 .

The electronic structure of CuCl2 and CuBr2 from anion photoelectron spectroscopy and ab initio calculations

Lai‐Sheng Wang, P. Schwerdtfeger, Xue‐Bin Wang, 2001 .

Oganesson: A Noble Gas Element That Is Neither Noble Nor a Gas

P. Jerabek, P. Schwerdtfeger, O. Smits, 2020, Angewandte Chemie.

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).

P. Schwerdtfeger, T. Saue, D. Figgen, 2010, The Journal of chemical physics.

The predicted spectrum and singlet-triplet interaction of the hypermetallic molecule SrOSr.

P. Jensen, P. Schwerdtfeger, P. Bunker, 2013, The journal of physical chemistry. A.

The accuracy of the pseudopotential approximation. I. An analysis of the spectroscopic constants for the electronic ground states of InCl and InCl3 using various three valence electron pseudopotentials for indium

P. Schwerdtfeger, H. Stoll, M. Dolg, 1995 .

The convergence of the Møller-Plesset series in molecular properties of diatomic group 13 compounds: Comparison between HF, MP and QCISD(T) calculations of MH and MF (M=B, A1, Ga, In, T1)

P. Schwerdtfeger, J. Ischtwan, 1994 .

The topology of fullerenes

Peter Schwerdtfeger, Lukas N. Wirz, James Avery, 2014, Wiley interdisciplinary reviews. Computational molecular science.

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

P. Schwerdtfeger, R. Schäfer, S. Schäfer, 2008, The journal of physical chemistry. A.

Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kn-NH3 to Frn-NH3 (n=0,+1).

V. Barone, P. Botschwina, P. Schwerdtfeger, 2007, The Journal of chemical physics.

Fully relativistic ab initio calculations of the energies of chiral molecules including parity-violating weak interactions

P. Schwerdtfeger, J. K. Laerdahl, 1999 .

Fully relativistic coupled cluster treatment for parity-violating energy differences in molecules.

P. Schwerdtfeger, J. K. Laerdahl, J. Thyssen, 2000, Physical review letters.

Relativistic second-order many-body and density-functional theory for the parity-violation contribution to the C-F stretching mode in CHFClBr

P. Schwerdtfeger, L. Visscher, T. Saue, 2005 .

Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: a four-component relativistic study.

P. Schwerdtfeger, Radovan Bast, T. Saue, 2006, The Journal of chemical physics.

Ionization Potentials of Internal Conversion Electrons for the Superheavy Elements 112, 114, 116, and 118

W. Nazarewicz, P. Schwerdtfeger, N. Gaston, 2002 .

Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li ¿ to 119 ¿

P. Schwerdtfeger, J. K. Laerdahl, Ivan S. Lim, 2002 .

Copernicium: A Relativistic Noble Liquid

G. Kresse, P. Schwerdtfeger, O. Smits, 2019, Angewandte Chemie.

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

P. Schwerdtfeger, M. Seth, K. Fægri, 1999 .

Radiative Heat Transfer Processes in Snow and Ice

G. Weller, P. Schwerdtfeger, 2013 .

Reply to the ‘Comment on “Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid”’ by M. A. Suhm and M. Albrecht, Phys. Chem. Chem. Phys., 2011, 13, DOI: 10.1039/c0cp02455d

P. Schwerdtfeger, R. Tonner, V. Soloshonok, 2011 .

Relativistic Quantum Chemistry-A Historical Overview

P. Schwerdtfeger, C. Thierfelder, 2006 .

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

P. Jerabek, P. Schwerdtfeger, O. Smits, 2018, Angewandte Chemie.

Cuboidal bcc to fcc Transformation of Lennard-Jones Phases under High Pressure Derived from Exact Lattice Summations

P. Schwerdtfeger, Antony Burrows, 2022, The Journal of Physical Chemistry C.

Lattice dynamics for fcc rare gas solids Ne, Ar, and Kr from ab initio potentials

P. Schwerdtfeger, K. Rościszewski, Gloria E. Moyano, 2007 .

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

P. Schwerdtfeger, R. Schäfer, Urban Rohrmann, 2014, Physical chemistry chemical physics : PCCP.

A detailed analysis of the spin-crossover reaction of H2S binding to heme and the six-coordinated FeP(Im)-HS- porphyrin complex.

P. Schwerdtfeger, J. Hasegawa, A. Nakayama, 2020, Journal of inorganic biochemistry.

Squeezing Atoms Using a Confinement Potential

P. Schwerdtfeger, Julianne Neilson Coxe, 2010 .

F2Al(μ-η2:η2-O2)AlF2: An Unusual, Stable Aluminum Peroxo Compound

P. Schwerdtfeger, B. Welch, A. Hammerl, 2004 .

{sup 63}Cu and {sup 197}Au nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange

P. Schwerdtfeger, T. Saue, C. Thierfelder, 2007 .

The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li)

P. Schwerdtfeger, Radovan Bast, 2003 .

Copernicium: A Relativistic Noble Liquid

G. Kresse, P. Schwerdtfeger, O. Smits, 2019, Angewandte Chemie.

Communication: Ab initio Joule-Thomson inversion data for argon.

P. Schwerdtfeger, J. Wiebke, E. Pahl, 2013, The Journal of chemical physics.

Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: application to CHFClI and CDFClI

P. Schwerdtfeger, G. Rauhut, Sandra Heislbetz, 2007 .

Photoabsorption spectra of cationic mercury clusters

P. Schwerdtfeger, N. Gaston, B. Issendorff, 2006 .

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

P. Schwerdtfeger, Radovan Bast, T. Saue, 2010, Physical chemistry chemical physics : PCCP.

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

P. Schwerdtfeger, Radovan Bast, T. Saue, 2010, Chirality.

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

P. Schwerdtfeger, T. Saue, C. Chardonnet, 2005, Organic & biomolecular chemistry.

Experimental and theoretical studies of diatomic gold halides

P. Schwerdtfeger, H. Schwarz, D. Schröder, 2002, Journal of the American Society for Mass Spectrometry.

Up to fourth virial coefficients from simple and efficient internal-coordinate sampling: application to neon.

P. Schwerdtfeger, J. Wiebke, E. Pahl, 2012, The Journal of chemical physics.

The periodic table and the physics that drives it

P. Pyykkö, P. Schwerdtfeger, O. Smits, 2020, Nature Reviews Chemistry.

Relativity and Chemical Bonding

P. Schwerdtfeger, 2014 .

Meteorological Studies at Plateau Station, Antarctica

R. C. Lile, L. Stroschein, H. Lettau, 1977 .

Modeling the hydrogen sulfide binding to heme.

P. Schwerdtfeger, D. Đorđević, B. Ostojić, 2018, Journal of inorganic biochemistry.

A comparative density functional study of the high-pressure phases of solid ZnX, CdX, and HgX (X = S, Se, and Te): trends and relativistic effects.

P. Schwerdtfeger, S. Biering, 2012, The Journal of chemical physics.

A comparative density functional study of the low pressure phases of solid ZnX, CdX, and HgX: trends and relativistic effects.

P. Schwerdtfeger, S. Biering, P. Schwerdtfeger, 2012, The Journal of chemical physics.

Absorption, Scattering and Extinction of Light in Ice and Snow

P. Schwerdtfeger, 1969, Nature.

Convergence of the ab initio many-body expansion for the cohesive energy of solid mercury

B. Paulus, P. Schwerdtfeger, N. Gaston, 2004, cond-mat/0409389.

Ab-initio calculations of the electronic structure and properties of the diatomic zinc monohalides ZnX (X=F, Cl, Br, I)

P. Schwerdtfeger, G. Bowmaker, G. A. Bowmaker, 1990 .

α-Iodoalkyl-Iodine-Ate Complexes as Observable Intermediates in the Iodine- Magnesium Exchange Reaction.

R. W. Hoffmann, P. Schwerdtfeger, Michael Schimeczek, 1998, Angewandte Chemie.

Theoretical studies on CuF+, CuF, CuF−, CuF2, and CuF2−

P. Schwerdtfeger, P. Boyd, G. Bowmaker, 1990 .

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.

P. Schwerdtfeger, A. Mudring, C. Jacob, 2005, The Journal of chemical physics.

On the performance of energy-consistent spin–orbit pseudopotentials: (111)H revisited

P. Schwerdtfeger, H. Stoll, M. Dolg, 2001 .

The predicted spectrum of the hypermetallic molecule MgOMg.

P. Jensen, P. Schwerdtfeger, P. Bunker, 2011, Physical chemistry chemical physics : PCCP.

A systematic density functional and wavefunction-based study on dicarboxyl dianions −O2C–R–CO2− with R = C2, C2X2, C2X4, and C6X4 (X = H, F)

P. Schwerdtfeger, R. Wesendrup, R. Tonner, 2010 .

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

P. Schwerdtfeger, D. Figgen, Anton Koers, 2010, Angewandte Chemie.

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

P. Schwerdtfeger, D. Figgen, 2009, The Journal of chemical physics.

SeOClI: A promising candidate for the detection of parity violation in chiral molecules

P. Schwerdtfeger, D. Figgen, 2008 .

Parity-violation effects in the C-F stretching mode of heavy-atom methyl fluorides.

P. Schwerdtfeger, Radovan Bast, 2003, Physical review letters.

Relativistic study of nuclear-anapole-moment effects in diatomic molecules

P. Schwerdtfeger, V. Dzuba, V. Flambaum, 2013, 1307.4252.

Singlet–triplet interaction in Group 2 M2O hypermetallic oxides

P. Jensen, P. Schwerdtfeger, P. Bunker, 2014 .

Society for Analytical Chemistry Gold Medal

P. Schwerdtfeger, L. Visscher, Radovan Bast, 1969 .

Four-component and scalar relativistic Douglas-Kroll calculations for static dipole polarizabilities of the alkaline-earth-metal elements and their ions from Ca n to Ra n ( n = 0 ,+1,+2)

P. Schwerdtfeger, Ivan S. Lim, 2004 .

The static electric dipole polarizability of Rb

P. Schwerdtfeger, J. K. Laerdahl, Ivan S. Lim, 2000 .

The nuclear quadrupole moment of 133Cs: Accurate relativistic coupled cluster calculations for CsF within the point-charge model for nuclear quadrupole moments

B. A. Hess, P. Schwerdtfeger, M. Pernpointner, 1998 .

Toward Detection of the Molecular Parity Violation in Chiral Ru(acac)3 and Os(acac)3

Pi A. B. Haase, R. Timmermans, R. Havenith, 2021, The journal of physical chemistry letters.

Large parity violation effects in the vibrational spectrum of organometallic compounds.

P. Schwerdtfeger, Radovan Bast, 2004, Journal of the American Chemical Society.

Theoretical investigations into trioxo group 7 compounds LRO3 with perfluorated ligands

P. Schwerdtfeger, M. Lein, H. Hermann, 2007 .

The mercury-mercury bond in inorganic and organometallic compounds. A theoretical study

P. Schwerdtfeger, M. Dolg, P. Boyd, 1993 .

D- or L-alanine: that is the question.

P. Schwerdtfeger, R. Wesendrup, J. K. Laerdahl, 2000, Chemphyschem : a European journal of chemical physics and physical chemistry.

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.

P. Schwerdtfeger, H. Stoll, T. Söhnel, 2005, The Journal of chemical physics.

Relativistic effects in molecules: Pseudopotential calculations for PbH+, PbH, PbH2, and PbH4

P. Schwerdtfeger, B. Miehlich, H. Silberbach, 1989 .

Ground and excited states of Rb2+ and Cs2+ by means of quasi-relativistic pseudo-potentials including core polarisation

P. Schwerdtfeger, H. Stoll, H. Preuss, 1986 .

Pseudopotential calculations including core‐valence correlation: Alkali and noble‐metal compounds

P. Fuentealba, P. Schwerdtfeger, H. Stoll, 1984 .

On the reliability of semi-empirical pseudopotentials: simulation of Hartree-Fock and Dirac-Fock results

P. Fuentealba, P. Schwerdtfeger, H. Stoll, 1983 .

Relativistic coupled cluster calculations for neutral and singly charged Au3 clusters

P. Schwerdtfeger, R. Wesendrup, T. A. Hunt, 2000 .

Structure and Properties of the Nonface-Spiral Fullerenes T ‐ C 380 , 2 D 3 ‐ C 384 , D 3 ‐ C 440 , and D 3 ‐ C 672 and Their Halma and Leapfrog 3 Transforms

Lukas N. Wirz, P. Schwerdtfeger, J. Avery, 2013 .

Rotational spectrum of the molecular ion NH + as a probe for α and me / m p variation

A. Hauser, P. Schwerdtfeger, V. Flambaum, 2011 .

Relativistic effects in properties of gold

P. Schwerdtfeger, 2002 .

Dirac-Hartree-Fock studies of X-ray transitions in meitnerium

P. Schwerdtfeger, F. Hessberger, S. Hofmann, 2008 .

Cu and Ag as one‐valence‐electron atoms: CI results and quadrupole corrections for Cu2, Ag2, CuH, and AgH

P. Fuentealba, P. Schwerdtfeger, H. Stoll, 1984 .

Polarizabilities of Ba and Ba 2 : Comparison of molecular beam experiments with relativistic quantum chemistry

P. Schwerdtfeger, R. Schäfer, S. Schäfer, 2007 .

Spectroscopic properties for the 1 Σ + ground state of AuCl

P. Schwerdtfeger, 1995 .

Spectroscopic properties for the 1Σ+ ground state of AuCl A scalar relativistic coupled cluster study

P. Schwerdtfeger, 1995 .

Relativistic pseudopotential calculations of the ground-state spectroscopic properties of HBr

P. Schwerdtfeger, M. Seth, T. Fischer, 1996 .

Relativistic effects in gold chemistry. I. Diatomic gold compounds

Peter Schwerdtfeger, Michael Dolg, Graham A. Bowmaker, 1989 .

Relativistic Effects of the Superheavy Elements

P. Schwerdtfeger, M. Seth, 2002 .

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

P. Schwerdtfeger, J. K. Laerdahl, T. Söhnel, 2001 .

The stability of gold iodides in the gas phase and the solid state.

P. Schwerdtfeger, L. Kloo, R. Brown, 2001, Chemistry.

Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt-, Au2, and AuHg+

P. Schwerdtfeger, R. Wesendrup, J. K. Laerdahl, 1999 .

Structural, far-infrared and 31P nuclear magnetic resonance studies of two-co-ordinate complexes of tris(2,4,6-trimethoxyphenyl)phosphine with gold(I) halides

P. Schwerdtfeger, P. Healy, B. Skelton, 1995 .

Can AuF be synthesized? A theoretical study using relativistic configuration interaction and plasma modeling techniques

B. A. Hess, P. Schwerdtfeger, M. Liddell, 1994 .

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

P. Schwerdtfeger, N. Gaston, T. Saue, 2006, The Journal of chemical physics.

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

P. Schwerdtfeger, H. Schmidbaur, H. Hermann, 2003, Inorganic chemistry.

An ab initio study of SbH2 and BiH2: The Renner effect, spin–orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2

P. Jensen, P. Schwerdtfeger, P. Bunker, 2016 .

The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states X∼1Σg+ and a˜3Σu+

P. Jensen, P. Schwerdtfeger, P. Bunker, 2012 .

The accuracy of the pseudopotential approximation. II. A comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of InH, InF, and InCl

Peter Schwerdtfeger, Michael Dolg, Thierry Leininger, 1996 .

Rainfall Trends on the Continent of Australia - Evaluating the Evidence from the Past Century .

P. Schwerdtfeger, 2007 .

Search for the variation of fundamental constants: Strong enhancements in X-2 Pi cations of dihalogens and hydrogen halides

P. Schwerdtfeger, V. Flambaum, L. Pašteka, 2015, 1502.04451.

Improved dipole moments by combining short-range gradient-corrected density-functional theory with long-range wave-function methods

P. Schwerdtfeger, H. Stoll, E. Goll, 2007 .

Solid state density functional calculations for the group 11 monohalides.

P. Schwerdtfeger, T. Söhnel, H. Hermann, 2005, The journal of physical chemistry. B.

Electron affinity versus Coulomb repulsion—when dialkoxides become stable gas phase species

P. Schwerdtfeger, R. Wesendrup, A. Hammerl, 2003 .

Hard Acid and Soft Base Stabilisation of Di‐ and Trimercury Cations in Benzene Solution – A Spectroscopic, X‐ray Scattering, and Quantum Chemical Study

P. Schwerdtfeger, L. Kloo, A. Fischer, 1999 .

Theoretical studies of chemisorption and dimer model systems: Moeller-Plesset and configuration interaction calculations on palladium hydride (PdH), palladium carbide (PdC), palladium oxide (PdO), palladium fluoride (PdF), palladium dimer, and palladium carbonyl (PdCO)

P. Schwerdtfeger, M. Dolg, D. Andrae, 1991 .

[Blood coagulation physiologic study in tonsillectomy].

P. Schwerdtfeger, R. Dennebaum, 1984, HNO.

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

P. Jerabek, P. Schwerdtfeger, H. Schmidbaur, 2017, Inorganic chemistry.

Trichloro monophenoxide complexes of titanium(IV)

P. Schwerdtfeger, J. Waters, A. J. Nielson, 2000 .

Synthesis, Structure, Coordination Expansion and Theoretical Modelling of Dichlorobis(phenoxo) Titanium(IV) Complexes

P. Schwerdtfeger, J. Waters, A. J. Nielson, 2005 .

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

P. Schwerdtfeger, B. Assadollahzadeh, 2008 .

Homogeneous Gold Catalysis: Mechanism and Relativistic Effects of the Addition of Water to Propyne

P. Schwerdtfeger, M. Lein, A. Hashmi, 2009, 0902.0426.

Infrared spectra and theoretical studies of bridged diquaternary 2,2′-dipyridinium compounds

P. Schwerdtfeger, P. Boyd, G. Bowmaker, 1995 .

INTENSITY ENHANCEMENTS IN THE IR SPECTRA OF ORGANIC RADICAL IONS. A THEORETICAL STUDY

P. Schwerdtfeger, P. Boyd, G. Bowmaker, 1993 .

Electronic manipulation of the agostic and syndetic components in 1-tetralone oxime and imine complexes of palladium (II)

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2018, Polyhedron.

New complexity for aromatic ring agostic interactions.

P. Schwerdtfeger, N. Rees, A. J. Nielson, 2017, Chemical communications.

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

Peter Schwerdtfeger, Michael Dolg, Graham A. Heath, 1992 .

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

P. Schwerdtfeger, R. Tonner, V. Soloshonok, 2011, Physical chemistry chemical physics : PCCP.

Metallophilic interactions in closed-shell copper(I) compounds--a theoretical study.

P. Schwerdtfeger, P Schwerdtfeger, G. Boche, 2001, Chemistry.

Trends in Inversion Barriers IV. The Group 15 Analogous of Pyrrole

P. Schwerdtfeger, R. Wesendrup, S. Pelzer, 2002 .

Are the Compounds InH3 and TlH3 Stable Gas Phase or Solid State Species

P. Schwerdtfeger, P. Hunt, 1996 .

The Nature of the Metal—Silicon Bond in [M(SiR3)H3(PPh3)3] (M = Ru, Os) And the Crystal Structure of [Os{Si(N-pyrrolyl)3}H3(PPh3)3]

P. Schwerdtfeger, L. J. Wright, W. R. Roper, 1997 .

Dative and electron‐sharing bonding in transition metal compounds

Gernot Frenking, Peter Schwerdtfeger, Paul Jerabek, 2018, J. Comput. Chem..

THEORETICAL STUDIES ON THE PHOTOCHEMISTRY OF THE CIS-TO-TRANS CONVERSION IN DINUCLEAR GOLD HALIDE BIS(DIPHENYLPHOSPHINO)ETHYLENE COMPLEXES

P. Schwerdtfeger, M. Bruce, A. Bruce, 1998 .

It's Complicated: On Relativistic Effects and Periodic Trends in the Melting and Boiling Points of the Group 11 Coinage Metals.

S. Grimme, P. Schwerdtfeger, J. Mewes, 2021, Journal of the American Chemical Society.

Relativistic Effects in Molecular Structure of S-and P-Block Elements

P. Schwerdtfeger, 2002 .

A comparison of relativistic and electron correlation effects for (111)F, (111)H and (111)Li

P. Schwerdtfeger, M. Seth, 2000 .

Coinage metal halide clusters: from two-dimensional ring to three-dimensional solid-state-like structures.

Robert P. Krawczyk, P. Schwerdtfeger, A. Hammerl, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Metal atom dynamics in superbulky metallocenes: a comparison of (Cp(BIG))2Sn and (Cp(BIG))2Eu.

P. Schwerdtfeger, S. Harder, I. Nowik, 2014, Inorganic chemistry.

Extremely Strong s2 – s2 Closed‐Shell Interactions

P. Schwerdtfeger, R. Wesendrup, 2000 .

Symmetry-broken inversion structures for group 15 EX3 halides

P. Schwerdtfeger, P. Hunt, 1999 .

Trends in Inversion Barriers of Group 15 Compounds. 2. Ab-Initio and Density Functional Calculations on Group 15 Fluorides

P. Schwerdtfeger, M. Liddell, P. Boyd, 1994 .

The stability of small helical gold nanorods: A relativistic density functional study

Ian Hamilton, Peter Schwerdtfeger, Xiao-Jing Liu, 2012, J. Comput. Chem..

Biomolecular Homochirality and Electroweak Interactions. I. The Yamagata Hypothesis

P. Schwerdtfeger, R. Compton, R. Wesendrup, 2003 .

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

G. Berden, J. Oomens, P. Schwerdtfeger, 2012, The journal of physical chemistry. A.

Stability of Group 11 Carbonyl Complexes Cl−M−CO (M = Cu, Ag, Au)

S. Dapprich, P. Schwerdtfeger, I. Antes, 1996 .

Relativistic effects in gold chemistry. 3. Gold(I) complexes

Michael J. Taylor, P. Schwerdtfeger, A. Burrell, 1990 .

Analysis of parity violation in chiral molecules.

P. Schwerdtfeger, L. Visscher, Radovan Bast, 2011, Physical chemistry chemical physics : PCCP.

The Search for Parity Violation in Chiral Molecules

P. Schwerdtfeger, 2010 .

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

P. Schwerdtfeger, Radovan Bast, T. Saue, 2006 .

Search for Electroweak Interactions in Amino Acid Crystals. II. The Salam Hypothesis

P. Schwerdtfeger, M. Pyda, C. Barnes, 2003 .

Unusual strong ortho effects in the rearrangement of binuclear gold(I) complexes

P. Schwerdtfeger, S. Bhargava, F. Mohr, 2003 .

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

Robert P. Krawczyk, P. Schwerdtfeger, M. Lein, 2008, The Journal of chemical physics.

Metal-metal bonds in thallium(I)-thallium(I) compounds: fact or fiction?

P. Schwerdtfeger, 1991 .

Non-collinear and collinear four-component relativistic molecular density functional calculations

P. Schwerdtfeger, B. Fricke, J. Anton, 2005 .

Ab initio pseudopotentials for Hg to Rn

P. Schwerdtfeger, H. Stoll, H. Preuss, 1991 .

The Distorted Structure of [Au(GeCl3)3]2–

P. Schwerdtfeger, H. Schmidbaur, 2000 .

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

Peter Schwerdtfeger, Behnam Assadollahzadeh, P. Schwerdtfeger, 2009, The Journal of chemical physics.

Dependence of relativistic effects on electronic configuration in the neutral atoms of d‐ and f‐block elements

Peter Schwerdtfeger, W. H. Eugen Schwarz, Jochen Autschbach, 2002, J. Comput. Chem..

Accurate potential energy curves for the group 12 dimers Zn2, Cd2, and Hg2

P. Schwerdtfeger, K. Peterson, D. Figgen, 2011 .

Effect of relativity and electron correlation in static dipole polarizabilities of ytterbium and nobelium

P. Schwerdtfeger, C. Thierfelder, 2009 .

Which double-octet ABC molecules are bent? CI calculations on CaF2, and a softness criterion to predict bending

P. Schwerdtfeger, L. Szentpály, 1990 .

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

P. Schwerdtfeger, Reuben Brown, M. Hargittai, 2003, Chemistry.

The Structure of Gaseous Carbon Tetraiodide from Electron Diffraction and All Carbon Iodides, CIn (n = 1–4), and Their Dimers, C2I2n (n = 1–3) from High-Level Computation. Any Other Carbon-Iodide Species in the Vapor?

P. Schwerdtfeger, M. Hargittai, G. Schultz, 2001 .

Chromium difluoride: Probing the limits of structure determination

P. Schwerdtfeger, M. Hargittai, M. Kolonits, 2009 .

The elusive structure of CrCl(2): a combined computational and gas-phase electron-diffraction study.

P. Schwerdtfeger, A. Hermann, Z. Varga, 2008, Chemistry.

A comparison of structure and stability between the group 11 halide tetramers M4X4 (M = Cu, Ag, or Au; X = F, Cl, Br, or I) and the group 11 chloride and bromide phosphanes (XMPH3)4.

Robert P. Krawczyk, P. Schwerdtfeger, Reuben Brown, 2004, Inorganic chemistry.

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

Lai‐Sheng Wang, P. Schwerdtfeger, Xin Yang, 2003, Angewandte Chemie.

Relativistic effects in gold chemistry. 4. Gold(III) and gold(V) compounds

Peter Schwerdtfeger, Anthony K. Burrell, Peter D. W. Boyd, 1992 .

The stability of gold iodides in the gas phase and the solid state.

P. Schwerdtfeger, L. Kloo, R. Brown, 2001, Chemistry.

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory.

S. Ehlert, S. Grimme, P. Schwerdtfeger, 2019, Physical chemistry chemical physics : PCCP.

Molecular geometry of vanadium dichloride and vanadium trichloride: a gas-phase electron diffraction and computational study.

P. Schwerdtfeger, Z. Varga, M. Hargittai, 2010, Inorganic chemistry.

Steric and Electronic Manipulation of the Anagostic Interaction in 1‐Tetralone Oxime and Imine Complexes of Rhodium(I)

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2016 .

Trends in inversion barriers. I. Group‐15 hydrides

P. Pyykkö, P. Schwerdtfeger, L. Laakkonen, 1992 .

A d0 to d2 transformation of tungsten, promoted by formation of an organoimido ligand and involving disruption of the π-perpendicular bonding component of co-ordinated diphenylacetylene

P. Schwerdtfeger, J. Metson, P. Boyd, 1995 .

Evidence for high oxidation state character in tungsten alkyne complexes

P. Schwerdtfeger, J. Metson, P. Boyd, 1992 .

Relativistic and quantum electrodynamic effects in superheavy elements

P. Schwerdtfeger, L. Pašteka, A. Punnett, 2015 .

Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects.

P. Schwerdtfeger, M. Hanrath, M. Dolg, 2012, The Journal of chemical physics.

Scalar relativistic and spin-orbit effects in closed-shell superheavy-element monohydrides

P. Schwerdtfeger, B. Fricke, A. Borschevsky, 2009 .

All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119.

P. Schwerdtfeger, H. Stoll, Bernhard Metz, 2005, The Journal of chemical physics.

Kinetics of radiative/termolecular associations in the low pressure regime: reactions of bare au+ with benzene

P. Schwerdtfeger, H. Schwarz, D. Schröder, 2000 .

High-valent diphenylacetylene complexes of tungsten

P. Schwerdtfeger, J. Metson, M. Hursthouse, 1995 .

The pseudopotential approximation in electronic structure theory.

P. Schwerdtfeger, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Lanthanide and Actinide Contractions: Relativistic and Shell Structure Effects

P. Fulde, P. Schwerdtfeger, M. Dolg, 1995 .

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

P. Schwerdtfeger, R. Tonner, Gloria E. Moyano, 2016, Angewandte Chemie.

Influence of spin-orbit effects on structures and dielectric properties of neutral lead clusters.

A Shayeghi, R. Johnston, P. Schwerdtfeger, 2014, The Journal of chemical physics.

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

P. Jerabek, P. Schwerdtfeger, Lisa Vondung, 2018, Chemistry.

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

P. Schwerdtfeger, P. Lazzeretti, Radovan Bast, 2004 .

2018 Table of static dipole polarizabilities of the neutral elements in the periodic table*

P. Schwerdtfeger, J. Nagle, 2018, Molecular Physics.

Pseudopotential and multiple scattering xα calculations of nuclear quadrupole coupling constants and other properties of diatomic halogen molecules and their monoanions and monocations

P. Schwerdtfeger, G. Bowmaker, L. Szentpály, 1989 .

Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes

James Avery, Peter Schwerdtfeger, Lukas N. Wirz, 2013, Journal of computational chemistry.

Density functional study of alpha-CrCl2: Structural, electronic, and magnetic properties

P. Schwerdtfeger, A. Hermann, B. Vest, 2006 .

The structure of turbulence in a coastal atmospheric boundary layer

Y. Shao, J. Hacker, P. Schwerdtfeger, 1991 .

Direct band gap tunability of the LiYF4 crystal through high-pressure applications

P. Schwerdtfeger, K. Yamanoi, Toshihiko Shimizu, 2018, Computational Materials Science.

Parity-violation effects in the vibrational spectra of CHFClBr and CDFClBr

P. Schwerdtfeger, G. Rauhut, 2021 .

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

A. Hauser, P. Schwerdtfeger, Joshua Schrier, 2012 .

The potential energy curve and dipole polarizability tensor of mercury dimer

P. Schwerdtfeger, R. Wesendrup, A. J. Sadlej, 2001 .

A highly accurate potential energy curve for the mercury dimer.

F. Calvo, P. Schwerdtfeger, K. Peterson, 2010, The Journal of chemical physics.

From clusters to the solid state: Global minimum structures for cesium clusters Cs n (n=2-20,∞) and their electronic properties

P. Schwerdtfeger, B. Assadollahzadeh, C. Thierfelder, 2008 .

Strong enhancement of parity violation effects in chiral uranium compounds.

P. Schwerdtfeger, M. Wormit, T. Saue, 2014, Physical chemistry chemical physics : PCCP.

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

P. Schwerdtfeger, J. Gierlich, Tobias Bollwein, 2003, Angewandte Chemie.

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

P. Schwerdtfeger, R. Berger, Sophie Nahrwold, 2013, The Journal of chemical physics.

Relativistic coupled-cluster study of the parity-violation energy shift of CHFClBr

P. Schwerdtfeger, G. Rauhut, C. Thierfelder, 2010 .

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

Guntram Rauhut, Vincenzo Barone, Peter Schwerdtfeger, 2006, The Journal of chemical physics.

Theoretical Studies of NMR Chemical Shifts and Vibrational Frequencies in λ3-Phosphaalkynes P⋮C−R†

P. Schwerdtfeger, K. Hübler, 1999 .

Numerical modeling of titanium carbide synthesis in thermal plasma reactors

Peter Schwerdtfeger, Michael J. Liddell, P. Schwerdtfeger, 1994 .

Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: test calculations for Au, AuF, and Sn(n) cluster (n ≤ 20).

J. Cheeseman, P. Schwerdtfeger, R. Schäfer, 2011, The Journal of chemical physics.

Relativistic and electron correlation effects in static dipole polarizabilities for the group-14 elements from carbon to element Z = 114 : Theory and experiment

P. Schwerdtfeger, R. Schäfer, S. Schäfer, 2008 .

Relativistic pseudopotential calculations for HBr+, HBr, HBr-, HI+, HI, and HI-

P. Schwerdtfeger, H. Stoll, H. Preuss, 1987 .

Vibrational—rotational dependence of molecular properties. Electric field gradients for HCl, LiCl, NaCl and KCl

P. Schwerdtfeger, M. Seth, G. Bowmaker, 1999 .

Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury Clusters.

E. Pahl, F. Calvo, F. Spiegelman, 2012, Journal of chemical theory and computation.

Relativistic coupled-cluster calculations of the 173Yb nuclear quadrupole coupling constant for the YbF molecule*

P. Schwerdtfeger, L. Pašteka, R. Mawhorter, 2016 .

Estimation of surface energy balance from radiant surface temperature and NOAA AVHRR sensor reflectances over agricultural and native vegetation

T. J. Lyons, Jorg M. Hacker, T. Lyons, 1993 .

Geometry optimization of triply charged yttrium-doped helium clusters: HenY3+

P. Schwerdtfeger, R. Wesendrup, Gloria E. Moyano, 2002 .

The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its X∼1Σg+ and a˜3Σu+ electronic states

P. Jensen, P. Schwerdtfeger, P. Bunker, 2010 .

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

P. Schwerdtfeger, J. Wiebke, E. Pahl, 2012, The Journal of chemical physics.

An atomistic fourth-order virial equation of state for Argon from first principles calculations

P. Schwerdtfeger, Gloria E. Moyano, J. Wiebke, 2011 .

Spectroscopic properties for the ground states of AuF, AuF+, AuF2, and Au2F2: A pseudopotential scalar relativistic Mo/ller–Plesset and coupled‐cluster study

P. Schwerdtfeger, M. Liddell, H. Schwarz, 1995 .

Accuracy of energy-adjusted quasirelativistic ab initio pseudopotentials

Peter Schwerdtfeger, Michael Dolg, Russell M. Pitzer, 1993 .

Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI, Br2, and I2

Peter Schwerdtfeger, Hermann Stoll, P. Schwerdtfeger, 1986 .

Evidence for low-temperature melting of mercury owing to relativity.

F. Calvo, P. Schwerdtfeger, M. Wormit, 2013, Angewandte Chemie.

First-principles melting of krypton and xenon based on many-body relativistic coupled-cluster interaction potentials

P. Jerabek, P. Schwerdtfeger, O. Smits, 2020, Physical Review B.

The development of iceberg research and potential applications

P. Schwerdtfeger, 1985 .

Azolylpentazoles as high-energy materials: a computational study.

P. Schwerdtfeger, T. Klapötke, A. Hammerl, 2003, Chemistry.

The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H+, (112)F2, and (112)F4

P. Schwerdtfeger, M. Dolg, M. Seth, 1997 .

Quantum electrodynamic corrections for the valence shell in heavy many-electron atoms

P. Schwerdtfeger, C. Thierfelder, 2010 .

Accurate electric field gradients for the coinage metal chlorides using the PCNQM method

B. A. Hess, P. Schwerdtfeger, M. Pernpointner, 2000 .

Effect of alpha variation on a prospective experiment to detect variation of m(e)/m(p) in diatomic molecules

P. Schwerdtfeger, V. Flambaum, K. Beloy, 2011, 1109.1855.

Colloquium : Superheavy elements: Oganesson and beyond

W. Nazarewicz, N. Schunck, P. Schwerdtfeger, 2019, Reviews of Modern Physics.

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

M. Urban, P. Neogrády, P. Schwerdtfeger, 1999 .

Accurate nuclear quadrupole moments of the gallium isotopes 69Ga and 71Ga within the PCNQM model

P. Schwerdtfeger, M. Pernpointner, 1998 .

Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra.

P. Schwerdtfeger, H. Stoll, Ivan S. Lim, 2006, The Journal of chemical physics.

Toward an accurate description of solid-state properties of superheavy elements - A case study for the element Og (Z=118)

P. Schwerdtfeger, 2016 .

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

P. Schwerdtfeger, M. Seth, 2002 .

Energy Exchange Through AN Annual Sea Ice Cover.

P. Schwerdtfeger, 1962 .

Flux‐gradient relationships for momentum and heat over a rough natural surface

P. Schwerdtfeger, Chen Fazu, 1989 .

Ground-state properties of crystalline ice from periodic hartree-fock calculations and a coupled-cluster-based many-body decomposition of the correlation energy.

P. Schwerdtfeger, A. Hermann, 2008, Physical review letters.

Equation of state for solid neon from quantum theory

P. Schwerdtfeger, A. Hermann, 2009 .

The Light‐Driven Isomerization of Aqueous Nitrate: A Theoretical Perspective

P. Jerabek, P. Schwerdtfeger, D. S. Bohle, 2018 .

Excited states of ladder-type poly- p -phenylene oligomers

P. Schwerdtfeger, F. Gebhard, H. Baessler, 2001, cond-mat/0103320.

Multiple Weak C–H Intramolecular Hydrogen Bonding as an Aid to Minimizing Bond Rotation Flexibility

P. Schwerdtfeger, A. J. Nielson, J. A. Harrison, 2016 .

Nanoporous Graphene Sheets for Gas Separation

A. Hauser, P. Schwerdtfeger, 2016 .

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

H. Schlegel, P. Schwerdtfeger, M. Kaupp, 2015, Inorganic chemistry.

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

P. Jørgensen, T. Helgaker, P. Schwerdtfeger, 1994 .

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

P. Schwerdtfeger, A. Hermann, 2009, The Journal of chemical physics.

Table of experimental and calculated static dipole polarizabilities for the electronic ground states of the neutral elements (in atomic units)

P. Schwerdtfeger, 2009 .

Atoms and molecules in soft confinement potentials

T. Helgaker, P. Schwerdtfeger, H. Werner, 2020, Molecular Physics.

Nuclear quadrupole moment of 57Fe from microscopic nuclear and atomic calculations.

W. Nazarewicz, P. Schwerdtfeger, G. Martínez-Pinedo, 2001, Physical review letters.

Scaled Hartree-Fock force field calculations for organothallium compounds: normal-mode analysis for TlCH3, Tl(CH3)2+, Tl(CH3)3, Tl(CH3)2Br, and Tl(CH3)4-

P. Schwerdtfeger, P. Boyd, G. Bowmaker, 1990 .

Nanoporous Graphene Membranes for Efficient 3He/4He Separation

Peter Schwerdtfeger, A. Hauser, P. Schwerdtfeger, 2012 .

Ab initio spectroscopic properties for HgTl

P. Schwerdtfeger, L. Kloo, R. Wesendrup, 2000 .

Theoretical Chemistry of Gold — From Atoms to Molecules, Clusters, Surfaces and the Solid State

P. Schwerdtfeger, M. Lein, 2010 .

Theoretical Chemistry of Gold – From Atoms to Molecules, Clusters, Surfaces and the Solid State

P. Schwerdtfeger, M. Lein, 2009 .

Nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory

P. Schwerdtfeger, V. Flambaum, E. Eliav, 2018, Physical Review A.

A point-charge model for the nuclear quadrupole moment: Coupled-cluster, Dirac–Fock, Douglas–Kroll, and nonrelativistic Hartree–Fock calculations for the Cu and F electric field gradients in CuF

P. Schwerdtfeger, M. Seth, M. Pernpointner, 1998 .

High pressure band gap modification of LiCaAlF6

Y. Kawazoe, S. Adachi, P. Schwerdtfeger, 2017 .

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

Ralf Tonner, Peter Schwerdtfeger, Rebecca Sure, 2015, J. Comput. Chem..

Theoretical investigations on thallium halides: Relativistic and electron correlation effects in T1X and T1X3 compounds (XF, C1, Br, and I)

Peter Schwerdtfeger, Josef Ischtwan, P. Schwerdtfeger, 1993, J. Comput. Chem..

Structural evolution and metallicity of lead clusters.

R. Johnston, P. Schwerdtfeger, R. Schäfer, 2016, Nanoscale.

Methane-selective nanoporous graphene membranes for gas purification.

Peter Schwerdtfeger, A. Hauser, P. Schwerdtfeger, 2012, Physical chemistry chemical physics : PCCP.

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

P. Schwerdtfeger, J. Wiebke, E. Pahl, 2013, Angewandte Chemie.

Electronic properties for small tin clusters Snn (n ≤ 20) from density functional theory and the convergence toward the solid state

Peter Schwerdtfeger, Sascha Schäfer, Behnam Assadollahzadeh, 2009, J. Comput. Chem..

The accuracy of current density functionals for the calculation of electric field gradients: A comparison with ab initio methods for HCl and CuCl

P. Schwerdtfeger, J. K. Laerdahl, M. Pernpointner, 1999 .

Static dipole polarizability of palladium from relativistic coupled-cluster theory

P. Jerabek, P. Schwerdtfeger, J. Nagle, 2018, Physical Review A.

Spin-orbit effects in electric field gradients of alkali metal atoms

P. Schwerdtfeger, M. Pernpointner, 2001 .

Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI.

P. Schwerdtfeger, L. Visscher, C. Thierfelder, 2007, The Journal of chemical physics.

Numerical investigation of the electronic and optical properties of LiLuF4 vacuum ultraviolet material

P. Schwerdtfeger, N. Sarukura, Mui Viet Luong, 2020, Japanese Journal of Applied Physics.

Resolving the optical spectrum of water: coordination and electrostatic effects.

W. Schmidt, P. Schwerdtfeger, A. Hermann, 2008, Physical review letters.

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

M. Head‐Gordon, A. Bell, A. Hauser, 2014, Angewandte Chemie.

Thermal Properties and Heat Transfer Processes of Low‐Temperature Snow

G. Weller, P. Schwerdtfeger, 2013 .

Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms

James Avery, Ralf Tonner, Peter Schwerdtfeger, 2014, J. Chem. Inf. Model..

The Measurement of Heat Flow in the Ground and the Theory of Heat Flux Meters

P. Schwerdtfeger, 1970 .

The measurement of radiative and conductive heat transfer in ice and snow

G. Weller, P. Schwerdtfeger, 1967 .

The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory.

G. Kresse, P. Schwerdtfeger, H. Gäggeler, 2017, Physical chemistry chemical physics : PCCP.

A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer

P. Jerabek, P. Schwerdtfeger, O. Smits, 2018 .

Effect of alpha variation on the vibrational spectrum of Sr-2

A. Hauser, P. Schwerdtfeger, V. Flambaum, 2011, 1111.3049.

The topology of fullerenes The topology of fullerenes Kekulé Structures and Perfect Matchings,

Lukas N. Wirz, P. Schwerdtfeger, J. Avery, 2014 .

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

Ralf Tonner, Gernot Frenking, Peter Schwerdtfeger, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon

P. Schwerdtfeger, A. Hermann, B. Assadollahzadeh, 2010 .

From the van der Waals dimer to the solid state of mercury with relativistic ab initio and density functional theory

P. Schwerdtfeger, N. Gaston, 2006 .

Relativistic Effects in Cationic Gold(I) Complexes: A Comparative Study of ab Initio Pseudopotential and Density Functional Methods

Wolfram Koch, Peter Schwerdtfeger, Helmut Schwarz, 1995 .

Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K.

P. Schwerdtfeger, E. Pahl, K. Steenbergen, 2017, The journal of physical chemistry letters.

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

J. Cheeseman, P. Schwerdtfeger, Christoph van Wüllen, 2012, The Journal of chemical physics.

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

S. Grimme, B. Paulus, P. Schwerdtfeger, 2013, The Journal of chemical physics.

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

P. Schwerdtfeger, M. Seth, K. Faegri, 1998, Angewandte Chemie.

Spin-orbit effects in optical spectra of gold-silver trimers.

P. Schwerdtfeger, R. Schäfer, L. Pašteka, 2018, Physical chemistry chemical physics : PCCP.

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

J. Furthmüller, P. Schwerdtfeger, A. Hermann, 2010 .

Role of phosphine ligands in gold cluster chemistry. Relativistic SCF calculations on Au2 and Au2(PH3)2

P. Schwerdtfeger, P. Boyd, 1992 .

On the Stability of Trioxo(η5 ‐Cyclopentadienyl) Compounds of Manganese, Technetium, and Rhenium : An ab initio SCF Study

T. Szyperski, P. Schwerdtfeger, 1989 .

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

P. Schwerdtfeger, J. Wiebke, E. Pahl, 2014, The Journal of chemical physics.

A Comparative Computational Study of Cationic Coinage Metal−Ethylene Complexes (C2H4)M+ (M = Cu, Ag, and Au)

Wolfram Koch, Peter Schwerdtfeger, Helmut Schwarz, 1996 .

Xenon Suboxides Stable under Pressure.

P. Schwerdtfeger, A. Hermann, 2014, The journal of physical chemistry letters.

Novel hollow all-carbon structures.

Peter Schwerdtfeger, Lukas N. Wirz, Dage Sundholm, 2015, Nanoscale.

Calculation of parity-violation effects for the C-F stretching mode of chiral methyl fluorides

P. Schwerdtfeger, J. K. Laerdahl, C. Chardonnet, 2002 .

Analytical methods for fast converging lattice sums for cubic and hexagonal close-packed structures

P. Schwerdtfeger, Antony Burrows, E. Pahl, 2020 .

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

P. Jerabek, P. Schwerdtfeger, K. Peterson, 2019, The journal of physical chemistry. A.

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

P. Jerabek, P. Schwerdtfeger, O. Smits, 2019, Angewandte Chemie.

Structure and electron affinity of platinum fluorides.

P. Schwerdtfeger, R. Wesendrup, 2001, Inorganic chemistry.

Large relativistic effects in molecular properties of the hydride of superheavy element 111

B. A. Hess, P. Schwerdtfeger, M. Dolg, 1996 .

Relativistic atomic orbital contractions and expansions: magnitudes and explanations

Peter Schwerdtfeger, Evert Jan Baerends, J. G. Snijders, 1990 .

From sticky-hard-sphere to Lennard-Jones-type clusters.

D. Wales, P. Schwerdtfeger, Lukas Trombach, 2018, Physical Review E.

The topology of fullerenes

Lukas N. Wirz, P. Schwerdtfeger, J. Avery, 2014, Wiley interdisciplinary reviews. Computational molecular science.

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

Ralf Tonner, Peter Schwerdtfeger, Andreas Hermann, 2016, J. Comput. Chem..

Naming polyhedra by general face-spirals – Theory and applications to fullerenes and other polyhedral molecules

James Avery, Peter Schwerdtfeger, Lukas N. Wirz, 2017, Fullerenes, Nanotubes and Carbon Nanostructures.

Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations.

F. Calvo, P. Schwerdtfeger, E. Pahl, 2008, Angewandte Chemie.

The importance of accurate interaction potentials in the melting of argon nanoclusters

F. Calvo, P. Schwerdtfeger, E. Pahl, 2009 .

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

P. Schwerdtfeger, R. Schäfer, Urban Rohrmann, 2014, Physical chemistry chemical physics : PCCP.

Calculation of Nuclear Quadrupole Coupling Constants

Peter Schwerdtfeger, Witold Nazarewicz, Markus Pernpointner, 2004 .

On icebergs and their uses

Peter Schwerdtfeger, P. Schwerdtfeger, 1979 .

Lattice structure of mercury: Influence of electronic correlation

Beate Paulus, Peter Schwerdtfeger, Nicola Gaston, 2006 .

Properties of small- to medium-sized mercury clusters from a combined ab initio, density-functional, and simulated-annealing study.

Peter Schwerdtfeger, P. Schwerdtfeger, Gloria E. Moyano, 2002, Physical review letters.

In the Year of Chemistry: From Mendeleev to Albert Einstein - The Periodic Table of the Elements and Beyond

P. Schwerdtfeger, 2011 .

Relativistic effects in gold chemistry. 2. The stability of complex halides of gold(III)

P. Schwerdtfeger, 1989 .