Peter Schwerdtfeger
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German chemist
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Why Is Peter Schwerdtfeger Influential?
(Suggest an Edit or Addition)According to Wikipedia, Peter Schwerdtfeger is a German scientist. He holds a chair in theoretical chemistry at Massey University in Auckland, New Zealand, serves as Director of the Centre for Theoretical Chemistry and Physics, is the Head of the New Zealand Institute for Advanced Study, and is a former president of the Alexander von Humboldt Foundation.
Peter Schwerdtfeger's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Relativistic effects in gold chemistry. I. Diatomic gold compounds (1989) (610)
- 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 (1996) (393)
- Accuracy of energy-adjusted quasirelativistic ab initio pseudopotentials (1993) (320)
- A systematic search for minimum structures of small gold clusters Au(n) (n=2-20) and their electronic properties. (2009) (238)
- All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119. (2005) (215)
- Gold goes nano--from small clusters to low-dimensional assemblies. (2003) (188)
- 2018 Table of static dipole polarizabilities of the neutral elements in the periodic table* (2018) (187)
- Relativistic electronic structure theory (2002) (168)
- Metallophilic interactions in closed-shell copper(I) compounds--a theoretical study. (2001) (160)
- The pseudopotential approximation in electronic structure theory. (2011) (157)
- Nanoporous Graphene Membranes for Efficient 3He/4He Separation (2012) (155)
- The topology of fullerenes (2014) (154)
- A Comparative Computational Study of Cationic Coinage Metal−Ethylene Complexes (C2H4)M+ (M = Cu, Ag, and Au) (1996) (152)
- Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra. (2006) (149)
- 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 (1992) (148)
- Clinical predictors for germline mutations in head and neck paraganglioma patients: cost reduction strategy in genetic diagnostic process as fall-out. (2009) (144)
- On the reliability of semi-empirical pseudopotentials: simulation of Hartree-Fock and Dirac-Fock results (1983) (142)
- Chemical Bonding and Bonding Models of Main-Group Compounds. (2019) (135)
- Homogeneous Gold Catalysis: Mechanism and Relativistic Effects of the Addition of Water to Propyne (2009) (129)
- Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy. (2010) (129)
- Fully relativistic ab initio calculations of the energies of chiral molecules including parity-violating weak interactions (1999) (126)
- Relativistic atomic orbital contractions and expansions: magnitudes and explanations (1990) (119)
- Methane-selective nanoporous graphene membranes for gas purification. (2012) (115)
- 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 (1997) (113)
- Relativistic effects in properties of gold (2002) (109)
- Relativistic effects in gold chemistry. 3. Gold(I) complexes (1990) (108)
- Relativistic coupled cluster calculations for neutral and singly charged Au3 clusters (2000) (103)
- Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation (2012) (103)
- 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 (2006) (101)
- Cu and Ag as one‐valence‐electron atoms: CI results and quadrupole corrections for Cu2, Ag2, CuH, and AgH (1984) (97)
- Colloquium : Superheavy elements: Oganesson and beyond (2019) (96)
- Relativistic effects in gold chemistry. 4. Gold(III) and gold(V) compounds (1992) (95)
- Stability of the gold(i)-phosphine bond. A comparison with other group 11 elements. (2003) (93)
- Flux‐gradient relationships for momentum and heat over a rough natural surface (1989) (87)
- Land-atmosphere interaction in a semiarid region: the bunny fence experiment (1993) (83)
- Lanthanide and Actinide Contractions: Relativistic and Shell Structure Effects (1995) (83)
- Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes (2013) (80)
- Relativistic effects in gold chemistry. V. Group 11 dipole polarizabilities and weak bonding in monocarbonyl compounds (1994) (80)
- Dependence of relativistic effects on electronic configuration in the neutral atoms of d‐ and f‐block elements (2002) (79)
- 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 (1998) (73)
- Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy. (2005) (72)
- Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119 (1999) (68)
- Relativistic and quantum electrodynamic effects in superheavy elements (2015) (68)
- ATOMIC STATIC DIPOLE POLARIZABILITIES (2006) (67)
- Nuclear quadrupole moment of 57Fe from microscopic nuclear and atomic calculations. (2001) (66)
- Relativistic and electron-correlation contributions in atomic and molecular properties: benchmark calculations on Au and Au2 (1991) (66)
- Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L = H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6) (1995) (65)
- Trends in inversion barriers. I. Group‐15 hydrides (1992) (64)
- Ground-state properties of crystalline ice from periodic hartree-fock calculations and a coupled-cluster-based many-body decomposition of the correlation energy. (2008) (64)
- Convergence of the many-body expansion of interaction potentials: From van der Waals to covalent and metallic systems (2007) (64)
- Evidence for low-temperature melting of mercury owing to relativity. (2013) (64)
- The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH (2000) (63)
- 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 (1995) (63)
- Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon (2010) (62)
- Biomolecular Homochirality and Electroweak Interactions. I. The Yamagata Hypothesis (2003) (62)
- Metal-metal bonds in thallium(I)-thallium(I) compounds: fact or fiction? (1991) (62)
- Structure and electric properties of Sn(N) clusters (N = 6-20) from combined electric deflection experiments and quantum theoretical studies. (2008) (61)
- The potential energy curve and dipole polarizability tensor of mercury dimer (2001) (61)
- Is eka-mercury (element 112) a group 12 metal? (2007) (61)
- Search for Electroweak Interactions in Amino Acid Crystals. II. The Salam Hypothesis (2003) (61)
- The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds (1999) (60)
- D- or L-alanine: that is the question. (2000) (60)
- Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit. (2017) (60)
- Relativistic effects in gold chemistry. 2. The stability of complex halides of gold(III) (1989) (59)
- Ab initio pseudopotentials for Hg to Rn (1991) (58)
- Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations. (2008) (57)
- The accuracy of current density functionals for the calculation of electric field gradients: A comparison with ab initio methods for HCl and CuCl (1999) (57)
- The Stability of the Oxidation State +4 in Group 14 Compounds from Carbon to Element 114. (1998) (56)
- 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) (2004) (54)
- Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt-, Au2, and AuHg+ (1999) (54)
- Strongly bonded water monomers on the ice Ih basal plane: Density-functional calculations (2006) (53)
- Large relativistic effects in molecular properties of the hydride of superheavy element 111 (1996) (52)
- Convergence of the ab initio many-body expansion for the cohesive energy of solid mercury (2004) (52)
- THEORETICAL STUDIES ON THE PHOTOCHEMISTRY OF THE CIS-TO-TRANS CONVERSION IN DINUCLEAR GOLD HALIDE BIS(DIPHENYLPHOSPHINO)ETHYLENE COMPLEXES (1998) (52)
- Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114 (2010) (52)
- Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI, Br2, and I2 (1986) (51)
- Quantum electrodynamic corrections for the valence shell in heavy many-electron atoms (2010) (51)
- Excited states of ladder-type poly- p -phenylene oligomers (2001) (50)
- Experimental and theoretical studies of diatomic gold halides (2002) (50)
- Resolving the optical spectrum of water: coordination and electrostatic effects. (2008) (50)
- Non-collinear and collinear four-component relativistic molecular density functional calculations (2005) (49)
- Relativistic Effects in Cationic Gold(I) Complexes: A Comparative Study of ab Initio Pseudopotential and Density Functional Methods (1995) (49)
- 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 (1998) (49)
- Stability of Group 11 Carbonyl Complexes Cl−M−CO (M = Cu, Ag, Au) (1996) (49)
- The electronic structure of CuCl2 and CuBr2 from anion photoelectron spectroscopy and ab initio calculations (2001) (49)
- Gold dichloride and gold dibromide with gold atoms in three different oxidation states. (2003) (49)
- Calculation of parity-violation effects for the C-F stretching mode of chiral methyl fluorides (2002) (49)
- Relativistic and electron correlation effects in static dipole polarizabilities for the group-14 elements from carbon to element Z = 114 : Theory and experiment (2008) (48)
- Solid state density functional calculations for the group 11 monohalides. (2005) (47)
- Large parity-violation effects in heavy-metal-containing chiral compounds. (2003) (47)
- The mercury-mercury bond in inorganic and organometallic compounds. A theoretical study (1993) (46)
- Equation of state for solid neon from quantum theory (2009) (46)
- Lattice structure of mercury: Influence of electronic correlation (2006) (46)
- Large parity violation effects in the vibrational spectrum of organometallic compounds. (2004) (46)
- Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold. (2017) (45)
- Table of experimental and calculated static dipole polarizabilities for the electronic ground states of the neutral elements (in atomic units) (2009) (44)
- Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects. (2012) (44)
- Which double-octet ABC molecules are bent? CI calculations on CaF2, and a softness criterion to predict bending (1990) (44)
- Calculation of Nuclear Quadrupole Coupling Constants (2004) (44)
- Properties of small- to medium-sized mercury clusters from a combined ab initio, density-functional, and simulated-annealing study. (2002) (43)
- Electronic properties for small tin clusters Snn (n ≤ 20) from density functional theory and the convergence toward the solid state (2009) (42)
- Spectroscopic properties for the ground states of AuF, AuF+, AuF2, and Au2F2: A pseudopotential scalar relativistic Mo/ller–Plesset and coupled‐cluster study (1995) (41)
- The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li) (2003) (41)
- The periodic table and the physics that drives it (2020) (40)
- Comprehensive theoretical study of all 1812 C60 isomers. (2017) (40)
- Analysis of parity violation in chiral molecules. (2011) (40)
- Accurate nuclear quadrupole moments of the gallium isotopes 69Ga and 71Ga within the PCNQM model (1998) (39)
- A highly accurate potential energy curve for the mercury dimer. (2010) (39)
- Can AuF be synthesized? A theoretical study using relativistic configuration interaction and plasma modeling techniques (1994) (39)
- The polarisability of Hg and the ground-state interaction potential of Hg2 (1994) (39)
- Xenon Suboxides Stable under Pressure. (2014) (38)
- 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. (2005) (38)
- Relativistic second-order many-body and density-functional theory for the parity-violation contribution to the C-F stretching mode in CHFClBr (2005) (37)
- Dative and electron‐sharing bonding in transition metal compounds (2018) (37)
- The search for the species with the highest coordination number. (2007) (37)
- Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li ¿ to 119 ¿ (2002) (36)
- 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] (1997) (36)
- Fully relativistic coupled cluster treatment for parity-violating energy differences in molecules. (2000) (36)
- 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. (2004) (35)
- Polarizabilities of Ba and Ba 2 : Comparison of molecular beam experiments with relativistic quantum chemistry (2007) (34)
- Comparison of ab initio and density functional calculations of electric field gradients: The 57Fe nuclear quadrupole moment from Mössbauer data (2001) (34)
- Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation. (2014) (34)
- Accurate electric field gradients for the coinage metal chlorides using the PCNQM method (2000) (34)
- Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations. (2006) (34)
- {sup 63}Cu and {sup 197}Au nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange (2007) (34)
- Role of phosphine ligands in gold cluster chemistry. Relativistic SCF calculations on Au2 and Au2(PH3)2 (1992) (33)
- From the van der Waals dimer to the solid state of mercury with relativistic ab initio and density functional theory (2006) (33)
- Relativistic Effects of the Superheavy Elements (2002) (33)
- 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 (2008) (32)
- Parity-violation effects in the C-F stretching mode of heavy-atom methyl fluorides. (2003) (32)
- Improved dipole moments by combining short-range gradient-corrected density-functional theory with long-range wave-function methods (2007) (32)
- Trends in Inversion Barriers IV. The Group 15 Analogous of Pyrrole (2002) (32)
- 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. (2005) (32)
- Trends in Inversion Barriers of Group 15 Compounds. 2. Ab-Initio and Density Functional Calculations on Group 15 Fluorides (1994) (31)
- Theoretical studies on the stability of thallium-carbon .sigma.-bonds in aliphatic organothallium compounds (1989) (31)
- Blueshifting the onset of optical UV absorption for water under pressure. (2011) (31)
- Azolylpentazoles as high-energy materials: a computational study. (2003) (30)
- Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: a four-component relativistic study. (2006) (30)
- The nuclear quadrupole moment of 133Cs: Accurate relativistic coupled cluster calculations for CsF within the point-charge model for nuclear quadrupole moments (1998) (30)
- The performance of density functional and wavefunction‐based methods for 2D and 3D structures of Au10 (2013) (30)
- Relativistic effects in molecules: Pseudopotential calculations for PbH+, PbH, PbH2, and PbH4 (1989) (29)
- Relativistic effects in molecules: pseudopotential calculations for TIH+, TIH and TIH3 (1987) (29)
- Complete basis set limit second-order Møller-Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon. (2009) (29)
- Society for Analytical Chemistry Gold Medal (1969) (29)
- Accurate potential energy curves for the group 12 dimers Zn2, Cd2, and Hg2 (2011) (28)
- Structure and electron affinity of platinum fluorides. (2001) (28)
- α-Iodoalkyl-Iodine-Ate Complexes as Observable Intermediates in the Iodine- Magnesium Exchange Reaction. (1998) (27)
- Scalar relativistic and spin-orbit effects in closed-shell superheavy-element monohydrides (2009) (27)
- Theoretical Chemistry of Gold – From Atoms to Molecules, Clusters, Surfaces and the Solid State (2009) (27)
- Extremely Strong s2 – s2 Closed‐Shell Interactions (2000) (26)
- Theoretical Studies of NMR Chemical Shifts and Vibrational Frequencies in λ3-Phosphaalkynes P⋮C−R† (1999) (26)
- The molecular structure of different species of cuprous chloride from gas-phase electron diffraction and quantum chemical calculations. (2003) (25)
- The unusual solid-state structure of mercury oxide: relativistic density functional calculations for the group 12 oxides ZnO, CdO, and HgO. (2009) (24)
- Novel hollow all-carbon structures. (2015) (24)
- Relativistic study of nuclear-anapole-moment effects in diatomic molecules (2013) (24)
- A comparative density functional study of the low pressure phases of solid ZnX, CdX, and HgX: trends and relativistic effects. (2012) (24)
- The low lying isomers of the copper nonamer cluster, Cu9 (2008) (24)
- NWHClI: a small and compact chiral molecule with large parity-violation effects in the vibrational spectrum. (2010) (24)
- The adsorption of CO on charged and neutral Au and Au2: a comparison between wave-function based and density functional theory. (2008) (23)
- A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory (2015) (23)
- Towards J/mol Accuracy for the Cohesive Energy of Solid Argon. (2016) (23)
- Kinetics of radiative/termolecular associations in the low pressure regime: reactions of bare au+ with benzene (2000) (23)
- An atomistic fourth-order virial equation of state for Argon from first principles calculations (2011) (23)
- Nanostrukturen von Gold – von kleinen Clustern zu niederdimensionalen Anordnungen (2003) (22)
- The structure of turbulence in a coastal atmospheric boundary layer (1991) (22)
- SeOClI: A promising candidate for the detection of parity violation in chiral molecules (2008) (21)
- On the performance of energy-consistent spin–orbit pseudopotentials: (111)H revisited (2001) (21)
- A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer (2018) (21)
- The Search for Parity Violation in Chiral Molecules (2010) (21)
- Physical Principles Of Micro Meteorological Measurements (1976) (20)
- From clusters to the solid state: Global minimum structures for cesium clusters Cs n (n=2-20,∞) and their electronic properties (2008) (20)
- Relativistic Quantum Chemistry of the Superheavy Elements. Closed-Shell Element 114 as a Case Study (2002) (20)
- Estimation of surface energy balance from radiant surface temperature and NOAA AVHRR sensor reflectances over agricultural and native vegetation (1993) (20)
- Second-Order Jahn−Teller Distortions in Group 17 Fluorides EF3 (E = Cl, Br, I, and At). Large Relativistic Bond Angle Changes in AtF3 (1996) (19)
- Lattice dynamics for fcc rare gas solids Ne, Ar, and Kr from ab initio potentials (2007) (19)
- Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury Clusters. (2012) (19)
- The Measurement of Heat Flow in the Ground and the Theory of Heat Flux Meters (1970) (19)
- Kinetic and thermodynamic stability of the group 13 trihydrides. (2009) (19)
- Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study. (2010) (19)
- Structures, inversion barriers, and parity violation effects in chiral SeOXY molecules (X,Y = H, F, Cl, Br, or I). (2009) (19)
- A comparison of relativistic and electron correlation effects for (111)F, (111)H and (111)Li (2000) (18)
- Oganesson Is a Semiconductor: On the Relativistic Band‐Gap Narrowing in the Heaviest Noble‐Gas Solids (2019) (18)
- Melting at high pressure: can first-principles computational chemistry challenge diamond-anvil cell experiments? (2013) (18)
- Theoretical investigations into transition metal-group 13 element bonding: Comparison between ruthenium porphyrin and ruthenium carbonyl diyl compounds (2002) (18)
- Are the Compounds InH3 and TlH3 Stable Gas Phase or Solid State Species (1996) (18)
- d2 Complexes of tungsten containing p-toluonitrileas a four- or two-electron donor and oxidative addition giving thetwo-electron donor acylimido ligandNCOC6H4Me-4 (1997) (18)
- 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) (1991) (18)
- Vibrational—rotational dependence of molecular properties. Electric field gradients for HCl, LiCl, NaCl and KCl (1999) (18)
- Relativistic pseudopotential calculations for HBr+, HBr, HBr-, HI+, HI, and HI- (1987) (18)
- The stability of gold iodides in the gas phase and the solid state. (2001) (18)
- Packed to the rafters: filling up C60 with rare gas atoms. (2011) (18)
- Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory. (2019) (18)
- Effect of relativity and electron correlation in static dipole polarizabilities of ytterbium and nobelium (2009) (17)
- 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? (2001) (17)
- Search for the variation of fundamental constants: Strong enhancements in X-2 Pi cations of dihalogens and hydrogen halides (2015) (17)
- The nuclear quadrupole moment of from molecular data for ZrO and ZrS (2000) (17)
- On the Stability of Trioxo(η5 ‐Cyclopentadienyl) Compounds of Manganese, Technetium, and Rhenium : An ab initio SCF Study (1989) (17)
- The internal auditory artery (embryology, anatomy, angiography, pathology) (1975) (17)
- Copernicium: A Relativistic Noble Liquid (2019) (17)
- The importance of accurate interaction potentials in the melting of argon nanoclusters (2009) (17)
- Dirac-Hartree-Fock studies of X-ray transitions in meitnerium (2008) (17)
- Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu). (2017) (17)
- 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) (1994) (16)
- Evidence for high oxidation state character in tungsten alkyne complexes (1992) (16)
- Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: test calculations for Au, AuF, and Sn(n) cluster (n ≤ 20). (2011) (16)
- Ionization Potentials of Internal Conversion Electrons for the Superheavy Elements 112, 114, 116, and 118 (2002) (16)
- Effect of alpha variation on the vibrational spectrum of Sr-2 (2011) (16)
- 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. (2012) (16)
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
- Relativistic effects on the contribution of the local-spin-density correlation energy to ionization potentials (1983) (16)
- Atomic domain magnetic nanoalloys: interplay between molecular structure and temperature dependent magnetic and dielectric properties in manganese doped tin clusters. (2014) (16)
- The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C–C*–CO bending mode (2004) (16)
- On the anomaly of the metal-carbon bond strength in (CH3)2M compounds of the heavy elements M=Au−, Hg, Tl+, and Pb2+. Relativistic effects in metal-ligand force constants (1990) (16)
- Trichloro monophenoxide complexes of titanium(IV) (2000) (16)
- Spectroscopic properties for the 1Σ+ ground state of AuCl A scalar relativistic coupled cluster study (1995) (16)
- Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic effects. (2013) (15)
- Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid. (2011) (15)
- 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 (1995) (15)
- Ab-initio calculations of the electronic structure and properties of the diatomic zinc monohalides ZnX (X=F, Cl, Br, I) (1990) (15)
- Pressure dependent stability and structure of carbon dioxide--a density functional study including long-range corrections. (2013) (15)
- The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory. (2006) (14)
- Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: application to CHFClI and CDFClI (2007) (14)
- Genaue Schmelztemperaturen für Neon und Argon aus Ab‐initio‐Monte‐Carlo‐Simulationen (2008) (14)
- Influence of spin-orbit effects on structures and dielectric properties of neutral lead clusters. (2014) (14)
- Theoretische Betrachtungen über die Stabilität der Trioxo(η5‐cyclopentadienyl)‐Verbindungen der Übergangsmetalle Mangan, Technetium und Rhenium (1989) (14)
- Nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory (2018) (14)
- 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 (2016) (14)
- Theoretical investigations on thallium halides: Relativistic and electron correlation effects in T1X and T1X3 compounds (XF, C1, Br, and I) (1993) (14)
- Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K. (2017) (14)
- Iceberg Oscillations and Ocean Waves (1980) (14)
- Effect of alpha variation on a prospective experiment to detect variation of m(e)/m(p) in diatomic molecules (2011) (14)
- Coinage metal halide clusters: from two-dimensional ring to three-dimensional solid-state-like structures. (2006) (13)
- Steric and Electronic Manipulation of the Anagostic Interaction in 1‐Tetralone Oxime and Imine Complexes of Rhodium(I) (2016) (13)
- Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory. (2019) (13)
- Metal atom dynamics in superbulky metallocenes: a comparison of (Cp(BIG))2Sn and (Cp(BIG))2Eu. (2014) (13)
- Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kn-NH3 to Frn-NH3 (n=0,+1). (2007) (13)
- Ground and excited states of Rb2+ and Cs2+ by means of quasi-relativistic pseudo-potentials including core polarisation (1986) (13)
- Coulomb-stable triply charged diatomic: HeY 3+ (1999) (13)
- Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes. (2016) (13)
- Relativistic coupled-cluster calculations of the 173Yb nuclear quadrupole coupling constant for the YbF molecule* (2016) (12)
- Chasing the agostic interaction in ligand assisted cyclometallation reactions of palladium(ii). (2017) (12)
- Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution. (2015) (12)
- The measurement of radiative and conductive heat transfer in ice and snow (1967) (12)
- Golddichlorid und Golddibromid mit drei unterschiedlichen Oxidationsstufen (2003) (12)
- α‐Iodalkyl‐Iod‐at‐Komplexe als beobachtbare Zwischenstufen im Iod‐Magnesium‐Austausch (1998) (12)
- Relativistic coupled-cluster and density-functional studies of argon at high pressure (2017) (12)
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- r-CrCl 2 under Pressure : Prediction of a Metallic Phase Transition (2010) (0)
- Solving a problem with a single parameter: a smooth bcc to fcc phase transition for metallic lithium. (2022) (0)
- Correction to Homogeneous Gold Catalysis: Mechanism and Relativistic Effects of the Addition of Water to Propyne (2012) (0)
- Light-driven reduction of CO2: thermodynamics and kinetics of hydride transfer reactions in benzimidazoline derivatives. (2022) (0)
- Chemical Properties of Superheavy Elements : Theory and Experiment (2012) (0)
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