| Year |
Citation |
Score |
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Schwerdtfeger P, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.613 |
|
| 2020 |
Schwerdtfeger P, Smits OR, Pyykkö P. The periodic table and the physics that drives it. Nature Reviews. Chemistry. 4: 359-380. PMID 37127952 DOI: 10.1038/s41570-020-0195-y |
0.544 |
|
| 2020 |
Smits OR, Mewes JM, Jerabek P, Schwerdtfeger P. Oganesson: A Noble Gas Element That Is Neither Noble Nor a Gas. Angewandte Chemie (International Ed. in English). 59: 23636-23640. PMID 32959952 DOI: 10.1002/Anie.202011976 |
0.336 |
|
| 2019 |
Mewes JM, Smits OR, Kresse G, Schwerdtfeger P. Copernicium: A Relativistic Noble Liquid. Angewandte Chemie (International Ed. in English). 58: 17964-17968. PMID 31596013 DOI: 10.1002/Anie.201906966 |
0.333 |
|
| 2019 |
Mewes JM, Jerabek P, Smits OR, Schwerdtfeger P. Oganesson Is a Semiconductor: On the Relativistic Band-Gap Narrowing in the Heaviest Noble-Gas Solids. Angewandte Chemie (International Ed. in English). 58: 14260-14264. PMID 31343819 DOI: 10.1002/Anie.201908327 |
0.327 |
|
| 2019 |
Zhao L, Pan S, Holzmann N, Schwerdtfeger P, Frenking G. Chemical Bonding and Bonding Models of Main-Group Compounds. Chemical Reviews. PMID 31251603 DOI: 10.1021/Acs.Chemrev.8B00722 |
0.478 |
|
| 2019 |
Trombach L, Ehlert S, Grimme S, Schwerdtfeger P, Mewes JM. Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 31219481 DOI: 10.1039/C9Cp02455G |
0.369 |
|
| 2019 |
Jerabek P, Smits OR, Mewes J, Peterson KA, Schwerdtfeger P. Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory. The Journal of Physical Chemistry. A. PMID 31017443 DOI: 10.1021/Acs.Jpca.9B01947 |
0.375 |
|
| 2019 |
Schwerdtfeger P, Nagle JK. 2018 Table of static dipole polarizabilities of the neutral elements in the periodic table Molecular Physics. 117: 1200-1225. DOI: 10.1080/00268976.2018.1535143 |
0.337 |
|
| 2019 |
Harrison JA, Nielson AJ, Sajjad MA, Schwerdtfeger P. Evaluation of the Agostic and Syndetic Donations in Aromatic Ring Agostic Interactions Involved in Heteroatom Ligand-Directed C–H Bond Activation Organometallics. 38: 1903-1916. DOI: 10.1021/Acs.Organomet.9B00021 |
0.325 |
|
| 2018 |
Jerabek P, Schwerdtfeger P, Frenking G. Dative and electron-sharing bonding in transition metal compounds. Journal of Computational Chemistry. PMID 30365176 DOI: 10.1002/Jcc.25584 |
0.516 |
|
| 2018 |
Smits OR, Jerabek P, Pahl E, Schwerdtfeger P. A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon. Angewandte Chemie (International Ed. in English). 57: 9961-9964. PMID 29896841 DOI: 10.1002/Anie.201803353 |
0.324 |
|
| 2018 |
Ostojić BD, Schwerdtfeger P, Đorđević DS. Modeling the hydrogen sulfide binding to heme. Journal of Inorganic Biochemistry. 184: 108-114. PMID 29705379 DOI: 10.1016/J.Jinorgbio.2018.04.012 |
0.32 |
|
| 2018 |
Shayeghi A, Pašteka LF, Götz DA, Schwerdtfeger P, Schäfer R. Spin-orbit effects in optical spectra of gold-silver trimers. Physical Chemistry Chemical Physics. 20: 9108-9114. PMID 29568829 DOI: 10.1039/C8Cp00672E |
0.372 |
|
| 2018 |
Schwerdtfeger P, Jerabek P, Vondung L. Tipping the Balance between Ligand and Metal Protonation due to Relativistic Effects: Unusual high Proton Affinity in Gold(I) Pincer Complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29498134 DOI: 10.1002/Chem.201800755 |
0.329 |
|
| 2018 |
Jerabek P, Schuetrumpf B, Schwerdtfeger P, Nazarewicz W. Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit. Physical Review Letters. 120: 053001. PMID 29481184 DOI: 10.1103/Physrevlett.120.053001 |
0.327 |
|
| 2018 |
Hao Y, Ilias M, Eliav E, Schwerdtfeger P, Flambaum VV, Borschevsky A. Nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory Physical Review A. 98: 32510. DOI: 10.1103/Physreva.98.032510 |
0.375 |
|
| 2018 |
Jerabek P, Schwerdtfeger P, Nagle JK. Static dipole polarizability of palladium from relativistic coupled-cluster theory Physical Review A. 98: 12508. DOI: 10.1103/Physreva.98.012508 |
0.357 |
|
| 2018 |
Jerabek P, Smits O, Pahl E, Schwerdtfeger P. A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer Molecular Physics. 116: 1-8. DOI: 10.1080/00268976.2017.1359347 |
0.392 |
|
| 2018 |
Sajjad MA, Harrison JA, Nielson AJ, Schwerdtfeger P. 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 Organometallics. 37: 3659-3669. DOI: 10.1021/Acs.Organomet.8B00303 |
0.348 |
|
| 2018 |
Sajjad MA, Schwerdtfeger P, Harrison JA, Nielson AJ. Electronic manipulation of the agostic and syndetic components in 1-tetralone oxime and imine complexes of palladium (II) Polyhedron. 151: 66-73. DOI: 10.1016/J.Poly.2018.05.025 |
0.314 |
|
| 2017 |
Steenbergen KG, Mewes J-, Pašteka LF, Gäggeler HW, Kresse G, Pahl E, Schwerdtfeger P. The cohesive energy of superheavy element copernicium determined from accurate relativistic coupled-cluster theory Physical Chemistry Chemical Physics. 19: 32286-32295. PMID 29199301 DOI: 10.1039/C7Cp07203A |
0.354 |
|
| 2017 |
Jerabek P, von der Esch B, Schmidbaur H, Schwerdtfeger P. Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu). Inorganic Chemistry. PMID 29135228 DOI: 10.1021/Acs.Inorgchem.7B02434 |
0.302 |
|
| 2017 |
Sajjad MA, Christensen KE, Rees NH, Schwerdtfeger P, Harrison JA, Nielson AJ. Chasing the agostic interaction in ligand assisted cyclometallation reactions of palladium(ii). Dalton Transactions (Cambridge, England : 2003). PMID 29125163 DOI: 10.1039/C7Dt03525J |
0.348 |
|
| 2017 |
Sure R, Hansen A, Schwerdtfeger P, Grimme S. Comprehensive theoretical study of all 1812 C60 isomers. Physical Chemistry Chemical Physics : Pccp. 19: 14296-14305. PMID 28537281 DOI: 10.1039/C7Cp00735C |
0.365 |
|
| 2017 |
Sajjad MA, Christensen KE, Rees NH, Schwerdtfeger P, Harrison JA, Nielson AJ. New complexity for aromatic ring agostic interactions. Chemical Communications (Cambridge, England). PMID 28288219 DOI: 10.1039/C7Cc01167A |
0.329 |
|
| 2017 |
Pašteka LF, Eliav E, Borschevsky A, Kaldor U, Schwerdtfeger P. Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold. Physical Review Letters. 118: 23002-23002. PMID 28128629 DOI: 10.1103/Physrevlett.118.023002 |
0.379 |
|
| 2017 |
Sajjad MA, Harrison JA, Nielson AJ, Schwerdtfeger P. Interplay of Steric and Electronic Effects on the Bonding Components in Aromatic Ring Agostic Interactions Organometallics. 36: 4231-4237. DOI: 10.1021/Acs.Organomet.7B00656 |
0.331 |
|
| 2017 |
Sajjad MA, Schwerdtfeger P, Harrison JA, Nielson AJ. 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? European Journal of Inorganic Chemistry. 2017: 5485-5496. DOI: 10.1002/Ejic.201701094 |
0.311 |
|
| 2017 |
Nielson AJ, Harrison JA, Sajjad MA, Schwerdtfeger P. Electronic and Steric Manipulation of the Preagostic Interaction in Isoquinoline Complexes of RhI European Journal of Inorganic Chemistry. 2017: 2255-2264. DOI: 10.1002/Ejic.201700086 |
0.329 |
|
| 2016 |
Schwerdtfeger P, Tonner R, Moyano GE, Pahl E. Towards J/mol Accuracy for the Cohesive Energy of Solid Argon. Angewandte Chemie (International Ed. in English). 55: 12200-5. PMID 27593519 DOI: 10.1002/Anie.201605875 |
0.615 |
|
| 2016 |
Trombach L, Rampino S, Wang LS, Schwerdtfeger P. Hollow Gold Cages and Their Topological Relationship to Dual Fullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27244703 DOI: 10.1002/Chem.201601239 |
0.314 |
|
| 2016 |
Götz DA, Shayeghi A, Johnston RL, Schwerdtfeger P, Schäfer R. Structural evolution and metallicity of lead clusters. Nanoscale. PMID 27181365 DOI: 10.1039/C6Nr02080A |
0.367 |
|
| 2016 |
Pašteka LF, Mawhorter RJ, Schwerdtfeger P. Relativistic coupled-cluster calculations of the 173Yb nuclear quadrupole coupling constant for the YbF molecule* Molecular Physics. 114: 1110-1117. DOI: 10.1080/00268976.2016.1139206 |
0.374 |
|
| 2016 |
Harrison JA, Sajjad MA, Schwerdtfeger P, Nielson AJ. Multiple Weak C–H Intramolecular Hydrogen Bonding as an Aid to Minimizing Bond Rotation Flexibility Crystal Growth & Design. 16: 4934-4942. DOI: 10.1021/Acs.Cgd.6B00496 |
0.352 |
|
| 2016 |
Ostojić B, Schwerdtfeger P, Bunker PR, Jensen P. An ab initio study of SbH2 and BiH2: The Renner effect, spin–orbit coupling, local mode vibrations and rovibronic energy level clustering in SbH2 Journal of Molecular Spectroscopy. 330: 130-141. DOI: 10.1016/J.Jms.2016.03.004 |
0.406 |
|
| 2016 |
Harrison JA, Nielson AJ, Sajjad MA, Saunders GC, Schwerdtfeger P. Steric and Electronic Manipulation of the Anagostic Interaction in 1-Tetralone Oxime and Imine Complexes of Rhodium(I) European Journal of Inorganic Chemistry. 2016: 64-77. DOI: 10.1002/Ejic.201501122 |
0.348 |
|
| 2016 |
Schwerdtfeger P, Tonner R, Moyano GE, Pahl E. Hochgenaue Berechnung der Kohäsionsenergie von festem Argon mit Abweichungen im J/mol‐Bereich Angewandte Chemie. 128: 12387-12392. DOI: 10.1002/Ange.201605875 |
0.553 |
|
| 2015 |
Theilacker K, Schlegel HB, Kaupp M, Schwerdtfeger P. Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution. Inorganic Chemistry. 54: 9869-75. PMID 26421633 DOI: 10.1021/Acs.Inorgchem.5B01632 |
0.326 |
|
| 2015 |
Wirz LN, Tonner R, Hermann A, Sure R, Schwerdtfeger P. 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. Journal of Computational Chemistry. PMID 25821044 DOI: 10.1002/Jcc.23894 |
0.626 |
|
| 2015 |
Sure R, Tonner R, Schwerdtfeger P. A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theory. Journal of Computational Chemistry. 36: 88-96. PMID 25503487 DOI: 10.1002/Jcc.23787 |
0.596 |
|
| 2015 |
Senn F, Wiebke J, Schwerdtfeger P, Pahl E. Long-range contributions for the use of truncated pair potentials of molecular systems - Application to nitrogen N2 Molecular Physics. 113: 1585-1589. DOI: 10.1080/00268976.2014.994568 |
0.309 |
|
| 2015 |
Schwerdtfeger P, Pašteka LF, Punnett A, Bowman PO. Relativistic and quantum electrodynamic effects in superheavy elements Nuclear Physics. 944: 551-577. DOI: 10.1016/J.Nuclphysa.2015.02.005 |
0.353 |
|
| 2014 |
Rohrmann U, Schwerdtfeger P, Schäfer R. Atomic domain magnetic nanoalloys: interplay between molecular structure and temperature dependent magnetic and dielectric properties in manganese doped tin clusters. Physical Chemistry Chemical Physics : Pccp. 16: 23952-66. PMID 25283162 DOI: 10.1039/C4Cp02994A |
0.307 |
|
| 2014 |
Wormit M, Olejniczak M, Deppenmeier AL, Borschevsky A, Saue T, Schwerdtfeger P. Strong enhancement of parity violation effects in chiral uranium compounds. Physical Chemistry Chemical Physics : Pccp. 16: 17043-51. PMID 25012301 DOI: 10.1039/C4Cp01904K |
0.361 |
|
| 2014 |
Götz DA, Shayeghi A, Johnston RL, Schwerdtfeger P, Schäfer R. Influence of spin-orbit effects on structures and dielectric properties of neutral lead clusters. The Journal of Chemical Physics. 140: 164313. PMID 24784276 DOI: 10.1063/1.4872369 |
0.326 |
|
| 2014 |
Wiebke J, Wormit M, Hellmann R, Pahl E, Schwerdtfeger P. Can an ab initio three-body virial equation describe the mercury gas phase? The Journal of Physical Chemistry. B. 118: 3392-400. PMID 24547987 DOI: 10.1021/Jp412260A |
0.319 |
|
| 2014 |
Nahrwold S, Berger R, Schwerdtfeger P. Parity violation in nuclear magnetic resonance frequencies of chiral tetrahedral tungsten complexes NWXYZ (X, Y, Z = H, F, Cl, Br or I). The Journal of Chemical Physics. 140: 024305. PMID 24437875 DOI: 10.1063/1.4852176 |
0.305 |
|
| 2014 |
Wirz LN, Tonner R, Avery J, Schwerdtfeger P. Structure and properties of the nonface-spiral fullerenes T-C₃₈₀, D₃-C₃₈₄, D₃-C₄₄₀, and D₃-C₆₇₂ and their halma and leapfrog transforms. Journal of Chemical Information and Modeling. 54: 121-30. PMID 24313688 DOI: 10.1021/Ci4005578 |
0.574 |
|
| 2014 |
Wirz LN, Tonner R, Avery J, Schwerdtfeger P. Structure and properties of the nonface-spiral fullerenes T-C 380, D3-C384, D 3-C440, and D3-C672 and their halma and leapfrog transforms Journal of Chemical Information and Modeling. 54: 121-130. DOI: 10.1021/ci4005578 |
0.515 |
|
| 2014 |
Ostoji? B, Jensen P, Schwerdtfeger P, Bunker PR. Singlet-triplet interaction in Group 2 M2O hypermetallic oxides Journal of Molecular Spectroscopy. 301: 20-24. DOI: 10.1016/J.Jms.2014.05.003 |
0.344 |
|
| 2013 |
Gohr S, Grimme S, Söhnel T, Paulus B, Schwerdtfeger P. Pressure dependent stability and structure of carbon dioxide--a density functional study including long-range corrections. The Journal of Chemical Physics. 139: 174501. PMID 24206310 DOI: 10.1063/1.4826929 |
0.338 |
|
| 2013 |
Calvo F, Pahl E, Wormit M, Schwerdtfeger P. Evidence for low-temperature melting of mercury owing to relativity. Angewandte Chemie (International Ed. in English). 52: 7583-5. PMID 23780699 DOI: 10.1002/Anie.201302742 |
0.304 |
|
| 2013 |
Götz DA, Schäfer R, Schwerdtfeger P. The performance of density functional and wavefunction-based methods for 2D and 3D structures of Au10. Journal of Computational Chemistry. 34: 1975-81. PMID 23720388 DOI: 10.1002/Jcc.23338 |
0.337 |
|
| 2013 |
Hangele T, Dolg M, Schwerdtfeger P. Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic effects. The Journal of Chemical Physics. 138: 174113. PMID 23656120 DOI: 10.1063/1.4803148 |
0.41 |
|
| 2013 |
Ostoji? B, Jensen P, Schwerdtfeger P, Bunker PR. The predicted spectrum and singlet-triplet interaction of the hypermetallic molecule SrOSr. The Journal of Physical Chemistry. A. 117: 9370-9. PMID 23506078 DOI: 10.1021/Jp310531S |
0.365 |
|
| 2013 |
Borschevsky A, Ilias M, Dzuba VA, Flambaum VV, Schwerdtfeger P. Relativistic study of nuclear-anapole-moment effects in diatomic molecules Physical Review A. 88: 22125. DOI: 10.1103/Physreva.88.022125 |
0.334 |
|
| 2012 |
Calvo F, Pahl E, Schwerdtfeger P, Spiegelman F. Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury Clusters. Journal of Chemical Theory and Computation. 8: 639-648. PMID 26596612 DOI: 10.1021/Ct200846A |
0.326 |
|
| 2012 |
Wiebke J, Pahl E, Schwerdtfeger P. Up to fourth virial coefficients from simple and efficient internal-coordinate sampling: application to neon. The Journal of Chemical Physics. 137: 014508. PMID 22779666 DOI: 10.1063/1.4731344 |
0.308 |
|
| 2012 |
Schwerdtfeger P, van Wüllen C, Cheeseman JR. Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials. The Journal of Chemical Physics. 137: 014107. PMID 22779637 DOI: 10.1063/1.4731465 |
0.329 |
|
| 2012 |
Hangele T, Dolg M, Hanrath M, Cao X, Schwerdtfeger P. Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects. The Journal of Chemical Physics. 136: 214105. PMID 22697528 DOI: 10.1063/1.4723805 |
0.388 |
|
| 2012 |
Tonner R, Schwerdtfeger P, May AL, Steill JD, Berden G, Oomens J, Campagna SR, Compton RN. Stability of gas-phase tartaric acid anions investigated by quantum chemistry, mass spectrometry, and infrared spectroscopy. The Journal of Physical Chemistry. A. 116: 4789-800. PMID 22486160 DOI: 10.1021/Jp3007156 |
0.621 |
|
| 2012 |
Biering S, Schwerdtfeger P. A comparative density functional study of the low pressure phases of solid ZnX, CdX, and HgX: trends and relativistic effects. The Journal of Chemical Physics. 136: 034504. PMID 22280764 DOI: 10.1063/1.3675833 |
0.354 |
|
| 2012 |
Liu XJ, Hamilton I, Krawczyk RP, Schwerdtfeger P. The stability of small helical gold nanorods: a relativistic density functional study. Journal of Computational Chemistry. 33: 311-8. PMID 22108955 DOI: 10.1002/Jcc.21980 |
0.367 |
|
| 2012 |
Borschevsky A, Iliaš M, Dzuba VA, Beloy K, Flambaum VV, Schwerdtfeger P. Nuclear-spin-dependent parity violation in diatomic molecular ions Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/Physreva.86.050501 |
0.321 |
|
| 2012 |
Borschevsky A, Ilia M, Dzuba VA, Beloy K, Flambaum VV, Schwerdtfeger P. P-odd interaction constant W A from relativistic ab initio calculations of diatomic molecules Physical Review a - Atomic, Molecular, and Optical Physics. 85. DOI: 10.1103/Physreva.85.052509 |
0.364 |
|
| 2012 |
Hauser AW, Schrier J, Schwerdtfeger P. Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation Journal of Physical Chemistry C. 116: 10819-10827. DOI: 10.1021/Jp302498D |
0.303 |
|
| 2012 |
Ostoji? B, Bunker PR, Schwerdtfeger P, Gertych A, Jensen P. The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states X 1 Σg + and a ̃ 3 Σu + Journal of Molecular Structure. 1023: 101-107. DOI: 10.1016/J.Molstruc.2012.03.048 |
0.38 |
|
| 2011 |
Schwerdtfeger P. The pseudopotential approximation in electronic structure theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3143-55. PMID 21809427 DOI: 10.1002/Cphc.201100387 |
0.381 |
|
| 2011 |
Tonner R, Frenking G, Lein M, Schwerdtfeger P. Packed to the rafters: filling up C60 with rare gas atoms. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 2081-4. PMID 21656638 DOI: 10.1002/Cphc.201100360 |
0.648 |
|
| 2011 |
Schwerdtfeger P, Assadollahzadeh B, Rohrmann U, Schäfer R, Cheeseman JR. Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments: test calculations for Au, AuF, and Sn(n) cluster (n ≤ 20). The Journal of Chemical Physics. 134: 204102. PMID 21639419 DOI: 10.1063/1.3591338 |
0.389 |
|
| 2011 |
Ostoji? B, Bunker PR, Schwerdtfeger P, Assadollahzadeh B, Jensen P. The predicted spectrum of the hypermetallic molecule MgOMg. Physical Chemistry Chemical Physics : Pccp. 13: 7546-53. PMID 21431108 DOI: 10.1039/C0Cp02996C |
0.374 |
|
| 2011 |
Bast R, Koers A, Gomes AS, Iliaš M, Visscher L, Schwerdtfeger P, Saue T. Analysis of parity violation in chiral molecules. Physical Chemistry Chemical Physics : Pccp. 13: 864-76. PMID 21140024 DOI: 10.1039/C0Cp01483D |
0.384 |
|
| 2011 |
Tonner R, Soloshonok VA, Schwerdtfeger P. Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid. Physical Chemistry Chemical Physics : Pccp. 13: 811-7. PMID 20949192 DOI: 10.1039/C0Cp01155J |
0.594 |
|
| 2011 |
Beloy K, Kozlov MG, Borschevsky A, Hauser AW, Flambaum VV, Schwerdtfeger P. Rotational spectrum of the molecular ion NH+ as a probe for α and me/mp variation Physical Review a - Atomic, Molecular, and Optical Physics. 83. DOI: 10.1103/Physreva.83.062514 |
0.313 |
|
| 2011 |
Tonner R, Soloshonok VA, Schwerdtfeger P. 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 Physical Chemistry Chemical Physics. 13: 4161. DOI: 10.1039/C0Cp02876B |
0.573 |
|
| 2011 |
Biering S, Schwerdtfeger P. High-pressure transitions in bulk mercury: a density functional study Theoretical Chemistry Accounts. 130: 455-462. DOI: 10.1007/S00214-011-1023-8 |
0.334 |
|
| 2011 |
Pahl E, Figgen D, Borschevsky A, Peterson KA, Schwerdtfeger P. Accurate potential energy curves for the group 12 dimers Zn2, Cd2, and Hg2 Theoretical Chemistry Accounts. 129: 651-656. DOI: 10.1007/S00214-011-0912-1 |
0.363 |
|
| 2010 |
Figgen D, Saue T, Schwerdtfeger P. 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). The Journal of Chemical Physics. 132: 234310. PMID 20572708 DOI: 10.1063/1.3439692 |
0.362 |
|
| 2010 |
De Montigny F, Bast R, Gomes AS, Pilet G, Vanthuyne N, Roussel C, Guy L, Schwerdtfeger P, Saue T, Crassous J. Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study. Physical Chemistry Chemical Physics : Pccp. 12: 8792-803. PMID 20532288 DOI: 10.1039/B925050F |
0.356 |
|
| 2010 |
Figgen D, Koers A, Schwerdtfeger P. NWHClI: a small and compact chiral molecule with large parity-violation effects in the vibrational spectrum. Angewandte Chemie (International Ed. in English). 49: 2941-3. PMID 20333633 DOI: 10.1002/Anie.200906990 |
0.313 |
|
| 2010 |
Pahl E, Figgen D, Thierfelder C, Peterson KA, Calvo F, Schwerdtfeger P. A highly accurate potential energy curve for the mercury dimer. The Journal of Chemical Physics. 132: 114301. PMID 20331291 DOI: 10.1063/1.3354976 |
0.372 |
|
| 2010 |
Vest B, Hermann A, Boyd PD, Schwerdtfeger P. Nucleation of antiferromagnetically coupled chromium dihalides: from small clusters to the solid state. Inorganic Chemistry. 49: 3169-82. PMID 20196569 DOI: 10.1021/Ic901949A |
0.33 |
|
| 2010 |
Varga Z, Vest B, Schwerdtfeger P, Hargittai M. Molecular geometry of vanadium dichloride and vanadium trichloride: a gas-phase electron diffraction and computational study. Inorganic Chemistry. 49: 2816-21. PMID 20170104 DOI: 10.1021/Ic902196T |
0.345 |
|
| 2010 |
Assadollahzadeh B, Schäfer S, Schwerdtfeger P. Electronic properties for small tin clusters Sn(n) (n < or = 20) from density functional theory and the convergence toward the solid state. Journal of Computational Chemistry. 31: 929-37. PMID 19655306 DOI: 10.1002/Jcc.21381 |
0.335 |
|
| 2010 |
Schwerdtfeger P, Assadollahzadeh B, Hermann A. Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon Physical Review B. 82. DOI: 10.1103/Physrevb.82.205111 |
0.373 |
|
| 2010 |
Hermann A, Furthmüller J, Gäggeler HW, Schwerdtfeger P. Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114 Physical Review B. 82: 155116. DOI: 10.1103/Physrevb.82.155116 |
0.379 |
|
| 2010 |
Thierfelder C, Schwerdtfeger P. Quantum electrodynamic corrections for the valence shell in heavy many-electron atoms Physical Review A. 82: 62503. DOI: 10.1103/Physreva.82.062503 |
0.371 |
|
| 2010 |
Beloy K, Borschevsky A, Schwerdtfeger P, Flambaum VV. Enhanced sensitivity to the time variation of the fine-structure constant and mp/me in diatomic molecules: A closer examination of silicon monobromide Physical Review a - Atomic, Molecular, and Optical Physics. 82. DOI: 10.1103/Physreva.82.022106 |
0.349 |
|
| 2010 |
Thierfelder C, Rauhut G, Schwerdtfeger P. Relativistic coupled-cluster study of the parity-violation energy shift of CHFClBr Physical Review A. 81: 32513. DOI: 10.1103/Physreva.81.032513 |
0.355 |
|
| 2010 |
Ostoji? B, Jensen P, Schwerdtfeger P, Assadollahzadeh B, Bunker PR. The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its X̃1 Σ + and ã 3 Σ u + electronic states Journal of Molecular Spectroscopy. 263: 21-26. DOI: 10.1016/J.Jms.2010.06.008 |
0.382 |
|
| 2010 |
Tonner R, Lein M, Wesendrup R, Schwerdtfeger P. A systematic density functional and wavefunction-based study on dicarboxyl dianions −O2C–R–CO2− with R = C2, C2X2, C2X4, and C6X4 (X = H, F) Theoretical Chemistry Accounts. 126: 129-138. DOI: 10.1007/S00214-009-0598-9 |
0.622 |
|
| 2009 |
Hermann A, Schwerdtfeger P. Complete basis set limit second-order Møller-Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon. The Journal of Chemical Physics. 131: 244508. PMID 20059080 DOI: 10.1063/1.3279303 |
0.386 |
|
| 2009 |
Assadollahzadeh B, Schwerdtfeger P. A systematic search for minimum structures of small gold clusters Au(n) (n=2-20) and their electronic properties. The Journal of Chemical Physics. 131: 064306. PMID 19691387 DOI: 10.1063/1.3204488 |
0.35 |
|
| 2009 |
Vest B, Klinkhammer K, Thierfelder C, Lein M, Schwerdtfeger P. Kinetic and thermodynamic stability of the group 13 trihydrides. Inorganic Chemistry. 48: 7953-61. PMID 19601590 DOI: 10.1021/Ic900997P |
0.679 |
|
| 2009 |
Biering S, Hermann A, Furthmüller J, Schwerdtfeger P. The unusual solid-state structure of mercury oxide: relativistic density functional calculations for the group 12 oxides ZnO, CdO, and HgO. Journal of Physical Chemistry A. 113: 12427-12432. PMID 19405495 DOI: 10.1021/Jp9025915 |
0.312 |
|
| 2009 |
Figgen D, Schwerdtfeger P. Structures, inversion barriers, and parity violation effects in chiral SeOXY molecules (X,Y = H, F, Cl, Br, or I). The Journal of Chemical Physics. 130: 054306. PMID 19206972 DOI: 10.1063/1.3072370 |
0.346 |
|
| 2009 |
Thierfelder C, Schwerdtfeger P, Koers A, Borschevsky A, Fricke B. Scalar relativistic and spin-orbit effects in closed-shell superheavy-element monohydrides Physical Review a - Atomic, Molecular, and Optical Physics. 80. DOI: 10.1103/Physreva.80.022501 |
0.313 |
|
| 2009 |
Thierfelder C, Schwerdtfeger P. Effect of relativity and electron correlation in static dipole polarizabilities of ytterbium and nobelium Physical Review A. 79: 32512. DOI: 10.1103/Physreva.79.032512 |
0.349 |
|
| 2009 |
Vest B, Schwerdtfeger P, Kolonits M, Hargittai M. Chromium difluoride: Probing the limits of structure determination Chemical Physics Letters. 468: 143-147. DOI: 10.1016/J.Cplett.2008.12.008 |
0.333 |
|
| 2009 |
Pahl E, Calvo F, Schwerdtfeger P. The importance of accurate interaction potentials in the melting of argon nanoclusters International Journal of Quantum Chemistry. 109: 1812-1819. DOI: 10.1002/Qua.21976 |
0.314 |
|
| 2008 |
Hermann A, Schwerdtfeger P. Ground-state properties of crystalline ice from periodic hartree-fock calculations and a coupled-cluster-based many-body decomposition of the correlation energy. Physical Review Letters. 101: 183005. PMID 18999829 DOI: 10.1103/Physrevlett.101.183005 |
0.364 |
|
| 2008 |
Schäfer S, Assadollahzadeh B, Mehring M, Schwerdtfeger P, Schäfer R. Structure and electric properties of Sn(N) clusters (N = 6-20) from combined electric deflection experiments and quantum theoretical studies. The Journal of Physical Chemistry. A. 112: 12312-9. PMID 18991425 DOI: 10.1021/Jp8030754 |
0.331 |
|
| 2008 |
Vest B, Varga Z, Hargittai M, Hermann A, Schwerdtfeger P. The elusive structure of CrCl(2): a combined computational and gas-phase electron-diffraction study. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 5130-43. PMID 18491335 DOI: 10.1002/Chem.200800331 |
0.386 |
|
| 2008 |
Schwerdtfeger P, Lein M, Krawczyk RP, Jacob CR. The adsorption of CO on charged and neutral Au and Au2: a comparison between wave-function based and density functional theory. The Journal of Chemical Physics. 128: 124302. PMID 18376914 DOI: 10.1063/1.2834693 |
0.36 |
|
| 2008 |
Thierfelder C, Schwerdtfeger P, Heßberger FP, Hofmann S. Dirac-Hartree-Fock studies of X-ray transitions in meitnerium European Physical Journal A. 36: 227-231. DOI: 10.1140/Epja/I2008-10584-7 |
0.326 |
|
| 2008 |
Assadollahzadeh B, Thierfelder C, Schwerdtfeger P. From clusters to the solid state: Global minimum structures for cesium clusters Cs n (n=2-20,∞) and their electronic properties Physical Review B. 78: 245423. DOI: 10.1103/Physrevb.78.245423 |
0.345 |
|
| 2008 |
Thierfelder C, Assadollahzadeh B, Schwerdtfeger P, Schäfer S, Schäfer R. Relativistic and electron correlation effects in static dipole polarizabilities for the group-14 elements from carbon to element Z = 114 : Theory and experiment Physical Review A. 78: 52506. DOI: 10.1103/Physreva.78.052506 |
0.365 |
|
| 2008 |
Figgen D, Schwerdtfeger P. SeOClI: A promising candidate for the detection of parity violation in chiral molecules Physical Review A. 78: 12511. DOI: 10.1103/Physreva.78.012511 |
0.331 |
|
| 2008 |
Assadollahzadeh B, Schwerdtfeger P. 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 Chemical Physics Letters. 462: 222-228. DOI: 10.1016/J.Cplett.2008.07.096 |
0.346 |
|
| 2008 |
Assadollahzadeh B, Bunker PR, Schwerdtfeger P. The low lying isomers of the copper nonamer cluster, Cu9 Chemical Physics Letters. 451: 262-269. DOI: 10.1016/J.Cplett.2007.12.024 |
0.349 |
|
| 2007 |
Jacob CR, Visscher L, Thierfelder C, Schwerdtfeger P. Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI. The Journal of Chemical Physics. 127: 204303. PMID 18052423 DOI: 10.1063/1.2787000 |
0.358 |
|
| 2007 |
Lim IS, Botschwina P, Oswald R, Barone V, Stoll H, Schwerdtfeger P. Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kn-NH3 to Frn-NH3 (n=0,+1). The Journal of Chemical Physics. 127: 104313. PMID 17867753 DOI: 10.1063/1.2749517 |
0.383 |
|
| 2007 |
Rauhut G, Barone V, Schwerdtfeger P. Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations. The Journal of Chemical Physics. 125: 054308. PMID 16942214 DOI: 10.1063/1.2236112 |
0.354 |
|
| 2007 |
Schäfer S, Mehring M, Schäfer R, Schwerdtfeger P. Polarizabilities of Ba and Ba 2 : Comparison of molecular beam experiments with relativistic quantum chemistry Physical Review A. 76: 52515. DOI: 10.1103/Physreva.76.052515 |
0.38 |
|
| 2007 |
Thierfelder C, Schwerdtfeger P, Saue T. {sup 63}Cu and {sup 197}Au nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange Physical Review A. 76: 34502. DOI: 10.1103/Physreva.76.034502 |
0.309 |
|
| 2007 |
Goll E, Stoll H, Thierfelder C, Schwerdtfeger P. Improved dipole moments by combining short-range gradient-corrected density-functional theory with long-range wave-function methods Physical Review A. 76: 32507. DOI: 10.1103/Physreva.76.032507 |
0.332 |
|
| 2007 |
Hermann A, Krawczyk RP, Lein M, Schwerdtfeger P, Hamilton IP, Stewart JJP. Convergence of the many-body expansion of interaction potentials: From van der Waals to covalent and metallic systems Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/Physreva.76.013202 |
0.352 |
|
| 2007 |
Heislbetz S, Schwerdtfeger P, Rauhut G. Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: application to CHFClI and CDFClI Molecular Physics. 105: 1385-1394. DOI: 10.1080/00268970701348741 |
0.355 |
|
| 2007 |
Lein M, Hammerl A, Hermann HL, Schwerdtfeger P. Theoretical investigations into trioxo group 7 compounds LRO3 with perfluorated ligands Polyhedron. 26: 486-492. DOI: 10.1016/J.Poly.2006.08.013 |
0.311 |
|
| 2006 |
Bast R, Schwerdtfeger P, Saue T. Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: a four-component relativistic study. The Journal of Chemical Physics. 125: 64504. PMID 16942295 DOI: 10.1063/1.2218333 |
0.353 |
|
| 2006 |
Gaston N, Schwerdtfeger P, Saue T, Greif J. The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory. The Journal of Chemical Physics. 124: 044304. PMID 16460159 DOI: 10.1063/1.2139670 |
0.351 |
|
| 2006 |
Lim IS, Stoll H, Schwerdtfeger P. Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra. The Journal of Chemical Physics. 124: 034107. PMID 16438567 DOI: 10.1063/1.2148945 |
0.315 |
|
| 2006 |
Hermann A, Vest B, Schwerdtfeger P. Density functional study of alpha-CrCl2: Structural, electronic, and magnetic properties Physical Review B. 74. DOI: 10.1103/Physrevb.74.224402 |
0.381 |
|
| 2006 |
Gaston N, Paulus B, Rosciszewski K, Schwerdtfeger P, Stoll H. Lattice structure of mercury: Influence of electronic correlation Physical Review B. 74: 94102. DOI: 10.1103/Physrevb.74.094102 |
0.381 |
|
| 2006 |
Gaston N, Schwerdtfeger P. From the van der Waals dimer to the solid state of mercury with relativistic ab initio and density functional theory Physical Review B. 74: 24105. DOI: 10.1103/Physrevb.74.024105 |
0.388 |
|
| 2006 |
Schwerdtfeger P, Gaston N, Krawczyk RP, Tonner R, Moyano GE. 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 Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.064112 |
0.63 |
|
| 2006 |
Gaston N, Schwerdtfeger P, Issendorff Bv. Photoabsorption spectra of cationic mercury clusters Physical Review A. 74: 43203. DOI: 10.1103/Physreva.74.043203 |
0.334 |
|
| 2005 |
Söhnel T, Hermann H, Schwerdtfeger P. Solid state density functional calculations for the group 11 monohalides. The Journal of Physical Chemistry. B. 109: 526-31. PMID 16851044 DOI: 10.1021/Jp046085Y |
0.354 |
|
| 2005 |
Crassous J, Chardonnet C, Saue T, Schwerdtfeger P. Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy. Organic & Biomolecular Chemistry. 3: 2218-24. PMID 16010350 DOI: 10.1039/B504212G |
0.323 |
|
| 2005 |
Lim IS, Schwerdtfeger P, Söhnel T, Stoll H. 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. The Journal of Chemical Physics. 122: 134307. PMID 15847465 DOI: 10.1063/1.1869979 |
0.384 |
|
| 2005 |
Schwerdtfeger P, Bast R, Gerry MC, Jacob CR, Jansen M, Kellö V, Mudring AV, Sadlej AJ, Saue T, Söhnel T, Wagner FE. 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. The Journal of Chemical Physics. 122: 124317. PMID 15836388 DOI: 10.1063/1.1869975 |
0.392 |
|
| 2005 |
Lim IS, Schwerdtfeger P, Metz B, Stoll H. All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119. The Journal of Chemical Physics. 122: 104103. PMID 15836305 DOI: 10.1063/1.1856451 |
0.33 |
|
| 2005 |
Hammerl A, Klapötke TM, Schwerdtfeger P. Azolylpentazoles as high-energy materials: a computational study. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 5511-9. PMID 14639634 DOI: 10.1002/Chem.200305125 |
0.352 |
|
| 2005 |
Schwerdtfeger P, Saue T, Van Stralen JNP, Visscher L. Relativistic second-order many-body and density-functional theory for the parity-violation contribution to the C-F stretching mode in CHFClBr Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/Physreva.71.012103 |
0.365 |
|
| 2005 |
Anton J, Fricke B, Schwerdtfeger P. Non-collinear and collinear four-component relativistic molecular density functional calculations Chemical Physics. 311: 97-103. DOI: 10.1016/J.Chemphys.2004.10.012 |
0.371 |
|
| 2004 |
Schwerdtfeger P, Krawczyk RP, Hammerl A, Brown R. 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. Inorganic Chemistry. 43: 6707-16. PMID 15476370 DOI: 10.1021/Ic0492744 |
0.323 |
|
| 2004 |
Paulus B, Rosciszewski K, Gaston N, Schwerdtfeger P, Stoll H. Convergence of the ab initio many-body expansion for the cohesive energy of solid mercury Physical Review B. 70: 165106. DOI: 10.1103/Physrevb.70.165106 |
0.332 |
|
| 2004 |
Lim IS, Schwerdtfeger P. Four-component and scalar relativistic Douglas-Kroll calculations for static dipole polarizabilities of the alkaline-earth-metal elements and their ions from Can to Ran (n=0,+1,+2) Physical Review a - Atomic, Molecular, and Optical Physics. 70. DOI: 10.1103/Physreva.70.062501 |
0.355 |
|
| 2004 |
Schwerdtfeger P, Kühn A, Bast R, Laerdahl JK, Faglioni F, Lazzeretti P. The vibrational spectrum of camphor from ab initio and density functional theory and parity violation in the C–C*–CO bending mode Chemical Physics Letters. 383: 496-501. DOI: 10.1016/J.Cplett.2003.11.035 |
0.3 |
|
| 2003 |
Bast R, Schwerdtfeger P. Parity-violation effects in the C-F stretching mode of heavy-atom methyl fluorides. Physical Review Letters. 91: 023001. PMID 12906477 DOI: 10.1103/Physrevlett.91.023001 |
0.32 |
|
| 2003 |
Schwerdtfeger P. Gold goes nano--from small clusters to low-dimensional assemblies. Angewandte Chemie (International Ed. in English). 42: 1892-5. PMID 12730967 DOI: 10.1002/Anie.200201610 |
0.309 |
|
| 2003 |
Hargittai M, Schwerdtfeger P, Réffy B, Brown R. The molecular structure of different species of cuprous chloride from gas-phase electron diffraction and quantum chemical calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 327-33. PMID 12506389 DOI: 10.1002/Chem.200390027 |
0.306 |
|
| 2003 |
Bast R, Schwerdtfeger P. The accuracy of density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li) Journal of Chemical Physics. 119: 5988-5994. DOI: 10.1063/1.1597674 |
0.332 |
|
| 2003 |
Hermann HL, Schwerdtfeger P, Mohr F, Bhargava SK. Unusual strong ortho effects in the rearrangement of binuclear gold(I) complexes Organometallics. 22: 2373-2377. DOI: 10.1021/Om021023K |
0.319 |
|
| 2002 |
Moyano GE, Wesendrup R, Söhnel T, Schwerdtfeger P. Properties of small- to medium-sized mercury clusters from a combined ab initio, density-functional, and simulated-annealing study. Physical Review Letters. 89: 103401. PMID 12225191 DOI: 10.1103/Physrevlett.89.103401 |
0.361 |
|
| 2002 |
Brown JR, Schwerdtfeger P, Schröder D, Schwarz H. Experimental and theoretical studies of diatomic gold halides. Journal of the American Society For Mass Spectrometry. 13: 485-92. PMID 12019972 DOI: 10.1016/S1044-0305(02)00370-7 |
0.338 |
|
| 2002 |
Gaston N, Schwerdtfeger P, Nazarewicz W. Ionization Potentials of Internal Conversion Electrons for the Superheavy Elements 112, 114, 116, and 118 Physical Review A. 66: 62505. DOI: 10.1103/Physreva.66.062505 |
0.323 |
|
| 2002 |
Schwerdtfeger P, Laerdahl JK, Chardonnet C. Calculation of parity-violation effects for the C-F stretching mode of chiral methyl fluorides Physical Review A. 65: 42508. DOI: 10.1103/Physreva.65.042508 |
0.36 |
|
| 2002 |
Schwerdtfeger P, Wesendrup R, Moyano GE, Sadlej AJ, Greif J, Hensel F. Erratum: “The potential energy curve and dipole polarizability tensor of mercury dimer” [J. Chem. Phys. 115, 7401 (2001)] Journal of Chemical Physics. 117: 6881-6881. DOI: 10.1063/1.1507115 |
0.31 |
|
| 2002 |
Wesendrup R, Moyano GE, Pernpointner M, Schwerdtfeger P. Geometry optimization of triply charged yttrium-doped helium clusters: HenY3+ Journal of Chemical Physics. 117: 7506-7511. DOI: 10.1063/1.1501281 |
0.361 |
|
| 2002 |
Lim IS, Laerdahl JK, Schwerdtfeger P. Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li+ to 119+ Journal of Chemical Physics. 116: 172-178. DOI: 10.1063/1.1420747 |
0.327 |
|
| 2002 |
Bollwein T, Hermann aHL, Schwerdtfeger P. Theoretical investigations into transition metal-group 13 element bonding: Comparison between ruthenium porphyrin and ruthenium carbonyl diyl compounds Organometallics. 21: 5236-5242. DOI: 10.1021/Om020530Z |
0.333 |
|
| 2002 |
Pelzer S, Wichmann K, Wesendrup R, Schwerdtfeger P. Trends in Inversion Barriers IV. The Group 15 Analogous of Pyrrole Journal of Physical Chemistry A. 106: 6387-6394. DOI: 10.1021/Jp0203494 |
0.331 |
|
| 2002 |
Autschbach J, Siekierski S, Seth M, Schwerdtfeger P, Schwarz WHE. Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements Journal of Computational Chemistry. 23: 804-813. DOI: 10.1002/Jcc.10060 |
0.334 |
|
| 2001 |
Söhnel T, Brown R, Kloo L, Schwerdtfeger P. The stability of gold iodides in the gas phase and the solid state. Chemistry: a European Journal. 7: 3167-3173. PMID 11495443 DOI: 10.1002/1521-3765(20010716)7:14<3167::Aid-Chem3167>3.0.Co;2-G |
0.324 |
|
| 2001 |
Wesendrup R, Schwerdtfeger P. Structure and electron affinity of platinum fluorides. Inorganic Chemistry. 40: 3351-3354. PMID 11421679 DOI: 10.1021/Ic010169T |
0.344 |
|
| 2001 |
Pernpointner M, Schwerdtfeger P. Spin-orbit effects in electric field gradients of alkali metal atoms Journal of Physics B. 34: 659-670. DOI: 10.1088/0953-4075/34/4/314 |
0.338 |
|
| 2001 |
Schwerdtfeger P, Wesendrup R, Moyano GE, Sadlej AJ, Greif J, Hensel F. The potential energy curve and dipole polarizability tensor of mercury dimer Journal of Chemical Physics. 115: 7401-7412. DOI: 10.1063/1.1402163 |
0.339 |
|
| 2001 |
Schwerdtfeger P, Söhnel T, Pernpointner M, Laerdahl JK, Wagner FE. Comparison of ab initio and density functional calculations of electric field gradients: The 57Fe nuclear quadrupole moment from Mössbauer data Journal of Chemical Physics. 115: 5913-5924. DOI: 10.1063/1.1398095 |
0.313 |
|
| 2001 |
Wang X, Wang L, Brown R, Schwerdtfeger P, Schröder D, Schwarz H. The electronic structure of CuCl2 and CuBr2 from anion photoelectron spectroscopy and ab initio calculations The Journal of Chemical Physics. 114: 7388-7395. DOI: 10.1063/1.1362289 |
0.375 |
|
| 2001 |
Hargittai M, Schultz G, Schwerdtfeger P, Seth M. 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? Structural Chemistry. 12: 377-391. DOI: 10.1023/A:1011960320787 |
0.321 |
|
| 2001 |
Dolg M, Stoll H, Seth M, Schwerdtfeger P. On the performance of energy-consistent spin–orbit pseudopotentials: (111)H revisited Chemical Physics Letters. 345: 490-496. DOI: 10.1016/S0009-2614(01)00901-0 |
0.349 |
|
| 2000 |
Thyssen J, Laerdahl JK, Schwerdtfeger P. Fully relativistic coupled cluster treatment for parity-violating energy differences in molecules. Physical Review Letters. 85: 3105-3108. PMID 11019277 DOI: 10.1103/Physrevlett.85.3105 |
0.376 |
|
| 2000 |
Laerdahl JK, Schwerdtfeger P, Quiney HM. Theoretical analysis of parity-violating energy differences between the enantiomers of chiral molecules Physical Review Letters. 84: 3811-3814. PMID 11019212 DOI: 10.1103/Physrevlett.84.3811 |
0.365 |
|
| 2000 |
Lim IS, Laerdahl JK, Schwerdtfeger P. The static electric dipole polarizability of Rb+ Journal of Physics B: Atomic, Molecular and Optical Physics. 33. DOI: 10.1088/0953-4075/33/3/101 |
0.348 |
|
| 2000 |
Wesendrup R, Hunt T, Schwerdtfeger P. Relativistic coupled cluster calculations for neutral and singly charged Au3 clusters Journal of Chemical Physics. 112: 9356-9362. DOI: 10.1063/1.481556 |
0.341 |
|
| 2000 |
Schwerdtfeger P, Brown JR, Laerdahl JK, Stoll H. The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH Journal of Chemical Physics. 113: 7110-7118. DOI: 10.1063/1.1313556 |
0.374 |
|
| 2000 |
Wesendrup R, Kloo L, Schwerdtfeger P. Ab initio spectroscopic properties for HgTl International Journal of Mass Spectrometry. 201: 17-21. DOI: 10.1016/S1387-3806(00)00155-X |
0.369 |
|
| 2000 |
Seth M, Schwerdtfeger P. A comparison of relativistic and electron correlation effects for (111)F, (111)H and (111)Li Chemical Physics Letters. 318: 314-318. DOI: 10.1016/S0009-2614(00)00034-8 |
0.344 |
|
| 2000 |
Kellö V, Pyykkö P, Sadlej AJ, Schwerdtfeger P, Thyssen J. The nuclear quadrupole moment of from molecular data for ZrO and ZrS Chemical Physics Letters. 318: 222-231. DOI: 10.1016/S0009-2614(00)00031-2 |
0.534 |
|
| 2000 |
Pernpointner M, Schwerdtfeger P, Hess BA. Accurate electric field gradients for the coinage metal chlorides using the PCNQM method International Journal of Quantum Chemistry. 76: 371-384. DOI: 10.1002/(Sici)1097-461X(2000)76:3<371::Aid-Qua6>3.0.Co;2-X |
0.351 |
|
| 1999 |
Laerdahl JK, Schwerdtfeger P. Fully relativistic ab initio calculations of the energies of chiral molecules including parity-violating weak interactions Physical Review A. 60: 4439-4453. DOI: 10.1103/Physreva.60.4439 |
0.365 |
|
| 1999 |
Seth M, Pernpointner M, Bowmaker GA, Schwerdtfeger P. Vibrational—rotational dependence of molecular properties. Electric field gradients for HCl, LiCl, NaCl and KCl Molecular Physics. 96: 1767-1780. DOI: 10.1080/00268979909483120 |
0.346 |
|
| 1999 |
Seth M, Schwerdtfeger P, Fægri K. The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds Journal of Chemical Physics. 111: 6422-6433. DOI: 10.1063/1.480168 |
0.341 |
|
| 1999 |
Schwerdtfeger P, Pernpointner M, Laerdahl JK. The accuracy of current density functionals for the calculation of electric field gradients: A comparison with ab initio methods for HCl and CuCl Journal of Chemical Physics. 111: 3357-3364. DOI: 10.1063/1.479620 |
0.359 |
|
| 1999 |
Wesendrup R, Laerdahl JK, Schwerdtfeger P. Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt-, Au2, and AuHg+ Journal of Chemical Physics. 110: 9457-9462. DOI: 10.1063/1.478911 |
0.404 |
|
| 1999 |
Hübler K, Schwerdtfeger P. Theoretical Studies of NMR Chemical Shifts and Vibrational Frequencies in λ3-Phosphaalkynes P⋮C−R† Inorganic Chemistry. 38: 157-164. DOI: 10.1021/Ic9811291 |
0.357 |
|
| 1998 |
Seth M, Faegri K, Schwerdtfeger P. The Stability of the Oxidation State +4 in Group 14 Compounds from Carbon to Element 114. Angewandte Chemie (International Ed. in English). 37: 2493-2496. PMID 29711350 DOI: 10.1002/(Sici)1521-3773(19981002)37:18<2493::Aid-Anie2493>3.0.Co;2-F |
0.3 |
|
| 1998 |
Seth M, Cooke F, Schwerdtfeger P, Heully J, Pelissier M. 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 Journal of Chemical Physics. 109: 3935-3943. DOI: 10.1063/1.476993 |
0.365 |
|
| 1998 |
Pernpointner M, Schwerdtfeger P, Hess BA. The nuclear quadrupole moment of 133Cs: Accurate relativistic coupled cluster calculations for CsF within the point-charge model for nuclear quadrupole moments Journal of Chemical Physics. 108: 6739-6747. DOI: 10.1063/1.476089 |
0.355 |
|
| 1998 |
Pernpointner M, Seth M, Schwerdtfeger P. 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 Journal of Chemical Physics. 108: 6722-6738. DOI: 10.1063/1.476088 |
0.348 |
|
| 1998 |
Schwerdtfeger P, Bruce AE, Bruce MRM. Theoretical studies on the photochemistry of the cis-to-trans conversion in dinuclear gold halide bis(diphenylphosphino)ethylene complexes Journal of the American Chemical Society. 120: 6587-6597. DOI: 10.1021/Ja973741H |
0.329 |
|
| 1997 |
Hunt PA, Fischer T, Schwerdtfeger P. Trends in Inversion Barriers of Group 15 Compounds. 3. Are Fluorinated Pyridone Derivatives Planar or Nonplanar? The Journal of Organic Chemistry. 62: 8063-8070. PMID 11671912 DOI: 10.1021/Jo9710341 |
0.359 |
|
| 1997 |
Seth M, Schwerdtfeger P, Dolg M. 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 Journal of Chemical Physics. 106: 3623-3632. DOI: 10.1063/1.473437 |
0.364 |
|
| 1997 |
Nielson AJ, Hunt PA, Rickard CEF, Schwerdtfeger P. d2 Complexes of tungsten containing p-toluonitrileas a four- or two-electron donor and oxidative addition giving thetwo-electron donor acylimido ligandNCOC6H4Me-4 Journal of the Chemical Society-Dalton Transactions. 3311-3318. DOI: 10.1039/A702839C |
0.316 |
|
| 1996 |
Leininger T, Nicklass A, Stoll H, Dolg M, Schwerdtfeger P. 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 The Journal of Chemical Physics. 105: 1052-1059. DOI: 10.1063/1.471950 |
0.331 |
|
| 1996 |
Seth M, Fischer TH, Schwerdtfeger P. Relativistic pseudopotential calculations of the ground-state spectroscopic properties of HBr Journal of the Chemical Society, Faraday Transactions. 92: 167-174. DOI: 10.1039/Ft9969200167 |
0.383 |
|
| 1996 |
Hertwig RH, Koch W, Schröder D, Schwarz H, Hrušák J, Schwerdtfeger P. A Comparative Computational Study of Cationic Coinage Metal−Ethylene Complexes (C2H4)M+(M = Cu, Ag, and Au) The Journal of Physical Chemistry. 100: 12253-12260. DOI: 10.1021/Jp953064I |
0.32 |
|
| 1996 |
Schwerdtfeger P. Second-Order Jahn−Teller Distortions in Group 17 Fluorides EF3 (E = Cl, Br, I, and At). Large Relativistic Bond Angle Changes in AtF3 The Journal of Physical Chemistry. 100: 2968-2973. DOI: 10.1021/Jp9526105 |
0.337 |
|
| 1996 |
Antes I, Dapprich S, Frenking aG, Schwerdtfeger P. Stability of Group 11 Carbonyl Complexes Cl−M−CO (M = Cu, Ag, Au) Inorganic Chemistry. 35: 2089-2096. DOI: 10.1021/Ic950910V |
0.384 |
|
| 1996 |
Hunt P, Schwerdtfeger P. Are the Compounds InH3 and TlH3 Stable Gas Phase or Solid State Species Inorganic Chemistry. 35: 2085-2088. DOI: 10.1021/Ic950411U |
0.323 |
|
| 1996 |
Seth M, Schwerdtfeger P, Dolg M, Faegri K, Hess BA, Kaldor U. Large relativistic effects in molecular properties of the hydride of superheavy element 111 Chemical Physics Letters. 250: 461-465. DOI: 10.1016/0009-2614(96)00039-5 |
0.358 |
|
| 1995 |
Schwerdtfeger P. Spectroscopic properties for the 1Σ+ ground state of AuCl A scalar relativistic coupled cluster study Molecular Physics. 86: 359-368. DOI: 10.1080/00268979508629743 |
0.393 |
|
| 1995 |
Schwerdtfeger P, McFeaters JS, Liddell MJ, Hrušák J, Schwarz H. Spectroscopic properties for the ground states of AuF, AuF+, AuF2, and Au2F2: A pseudopotential scalar relativistic Mo/ller–Plesset and coupled‐cluster study The Journal of Chemical Physics. 103: 245-252. DOI: 10.1063/1.469637 |
0.4 |
|
| 1995 |
Schwerdtfeger P, Fischer T, Dolg M, Igel‐Mann G, Nicklass A, Stoll H, Haaland 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 Journal of Chemical Physics. 102: 2050-2062. DOI: 10.1063/1.468727 |
0.386 |
|
| 1995 |
Baker L, Bott RC, Bowmaker GA, Healy PC, Skelton BW, Schwerdtfeger P, White AH. 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 Journal of the Chemical Society-Dalton Transactions. 8: 1341-1347. DOI: 10.1039/Dt9950001341 |
0.31 |
|
| 1995 |
Hrusak J, Hertwig RH, Schroeder D, Schwerdtfeger P, Koch W, Schwarz H. Relativistic Effects in Cationic Gold(I) Complexes: A Comparative Study of ab Initio Pseudopotential and Density Functional Methods Organometallics. 14: 1284-1291. DOI: 10.1021/Om00003A031 |
0.322 |
|
| 1995 |
Seth M, Dolg M, Fulde P, Schwerdtfeger P. Lanthanide and actinide contractions: Relativistic and shell structure effects Journal of the American Chemical Society. 117: 6597-6598. DOI: 10.1021/Ja00129A026 |
0.31 |
|
| 1995 |
Brienne SHR, Boyd PDW, Schwerdtfeger P, Bowmaker GA, Cooney RP. Infrared spectra and theoretical studies of bridged diquaternary 2,2′-dipyridinium compounds Journal of Molecular Structure. 356: 81-94. DOI: 10.1016/0022-2860(95)08938-R |
0.314 |
|
| 1994 |
Schwerdtfeger P, Bowmaker GA. Relativistic effects in gold chemistry. V. Group 11 dipole polarizabilities and weak bonding in monocarbonyl compounds Journal of Chemical Physics. 100: 4487-4497. DOI: 10.1063/1.466280 |
0.391 |
|
| 1994 |
Schwerdtfeger P, Boyd PDW, Fischer T, Hunt P, Liddell M. Trends in Inversion Barriers of Group 15 Compounds. 2. Ab-Initio and Density Functional Calculations on Group 15 Fluorides Journal of the American Chemical Society. 116: 9620-9633. DOI: 10.1021/Ja00100A029 |
0.32 |
|
| 1994 |
Schwerdtfeger P, Ischtwan J. 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) Journal of Molecular Structure-Theochem. 306: 9-19. DOI: 10.1016/0166-1280(94)80199-1 |
0.354 |
|
| 1994 |
Ischtwan J, Schwerdtfeger P, Peyerimhoff SD, Collins MA, Helgaker T, J�rgensen P, Jensen HJA. MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2 Theoretica Chimica Acta. 89: 157-168. DOI: 10.1007/Bf01132799 |
0.301 |
|
| 1994 |
Schwerdtfeger P, Li J, Pyykkö P. The polarisability of Hg and the ground-state interaction potential of Hg2 Theoretical Chemistry Accounts. 87: 313-320. DOI: 10.1007/Bf01113387 |
0.56 |
|
| 1993 |
Häussermann U, Dolg M, Stoll H, Preuss H, Schwerdtfeger P, Pitzer RM. Accuracy of energy-adjusted quasirelativistic ab initio pseudopotentials: All-electron and pseudopotential benchmark calculations for Hg, HgH and their cations Molecular Physics. 78: 1211-1224. DOI: 10.1080/00268979300100801 |
0.607 |
|
| 1993 |
Brienne SHR, Boyd PDW, Schwerdtfeger P, Bowmaker GA, Cooney RP. Intensity Enhancements In The Ir Spectra Of Organic Radical Ions. A Theoretical Study Journal of the Chemical Society, Faraday Transactions. 89: 3015-3020. DOI: 10.1039/Ft9938903015 |
0.318 |
|
| 1993 |
Schwerdtfeger P, Boyd PDW, Brienne S, McFeaters JS, Dolg M, Liao MS, Eugen Schwarz WH. The mercury-mercury bond in inorganic and organometallic compounds. A theoretical study Inorganica Chimica Acta. 213: 233-246. DOI: 10.1016/S0020-1693(00)83833-5 |
0.332 |
|
| 1993 |
Schwerdtfeger P, Ischtwan J. Theoretical investigations on thallium halides: relativistic and electron correlation effects in Tl X and Tl X 3 compounds ( X =F, Cl, BR, and I) Journal of Computational Chemistry. 14: 913-921. DOI: 10.1002/Jcc.540140806 |
0.422 |
|
| 1992 |
Schwerdtfeger P, Laakkonen LJ, Pyykkö P. Trends in inversion barriers. I. Group‐15 hydrides Journal of Chemical Physics. 96: 6807-6819. DOI: 10.1063/1.462570 |
0.559 |
|
| 1992 |
Schwerdtfeger P, Heath GA, Dolg M, Bennett MA. 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 Journal of the American Chemical Society. 114: 7518-7527. DOI: 10.1021/Ja00045A027 |
0.338 |
|
| 1992 |
Schwerdtfeger P, Boyd PDW, Brienne S, Burrell AK. Relativistic effects in gold chemistry. 4. Gold(III) and gold(V) compounds Inorganic Chemistry. 31: 3411-3422. DOI: 10.1021/Ic00042A016 |
0.399 |
|
| 1991 |
Schwerdtfeger P, Dolg M. Anomalous high gold-metal bond stabilities: Relativistic configuration-interaction calculations for AuLa and AuLu. Physical Review A. 43: 1644-1647. PMID 9905199 DOI: 10.1103/Physreva.43.1644 |
0.331 |
|
| 1991 |
Dolg M, Küchle W, Stoll H, Preuss H, Schwerdtfeger P. Ab initio pseudopotentials for Hg to Rn Molecular Physics. 74: 1265-1285. DOI: 10.1080/00268979100102951 |
0.604 |
|
| 1991 |
Schwerdtfeger P, McFeaters JS, Moore JJ, McPherson DM, Cooney RP, Bowmaker GA, Dolg M, Andrae D. 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) Langmuir. 7: 116-125. DOI: 10.1021/La00049A022 |
0.318 |
|
| 1991 |
Schwerdtfeger P. Relativistic and electron-correlation contributions in atomic and molecular properties: benchmark calculations on Au and Au2 Chemical Physics Letters. 183: 457-463. DOI: 10.1016/0009-2614(91)90409-3 |
0.383 |
|
| 1990 |
Baerends EJ, Schwarz WHE, Schwerdtfeger P, Snijders JG. Relativistic atomic orbital contractions and expansions: Magnitudes and explanations Journal of Physics B: Atomic, Molecular and Optical Physics. 23: 3225-3240. DOI: 10.1088/0953-4075/23/19/010 |
0.347 |
|
| 1990 |
Schwerdtfeger P, Boyd PDW, Burrell AK, Robinson WT, Taylor MJ. Relativistic effects in gold chemistry. 3. Gold(I) complexes Inorganic Chemistry. 29: 3593-3607. DOI: 10.1021/Ic00343A057 |
0.363 |
|
| 1990 |
Bowmaker GA, Schwerdtfeger P. Ab-initio calculations of the electronic structure and properties of the diatomic zinc monohalides ZnX (X=F, Cl, Br, I) Journal of Molecular Structure-Theochem. 205: 295-300. DOI: 10.1016/0166-1280(90)85129-B |
0.388 |
|
| 1990 |
Schwerdtfeger P, Boyd P, Bowmaker G, Aldridge L. Theoretical studies on CuF+, CuF, CuF−, CuF2, and CuF2 − Structural Chemistry. 1: 405-415. DOI: 10.1007/Bf00671226 |
0.364 |
|
| 1989 |
Schwerdtfeger P, Dolg M, Schwarz WHE, Bowmaker GA, Boyd PDW. Relativistic effects in gold chemistry. I. Diatomic gold compounds Journal of Chemical Physics. 91: 1762-1774. DOI: 10.1063/1.457082 |
0.378 |
|
| 1989 |
Bowmaker GA, Schwerdtfeger P, Szentpály LV. Pseudopotential and multiple scattering xα calculations of nuclear quadrupole coupling constants and other properties of diatomic halogen molecules and their monoanions and monocations Journal of Molecular Structure-Theochem. 184: 87-101. DOI: 10.1016/0166-1280(89)85136-X |
0.331 |
|
| 1989 |
SZYPERSKI T, SCHWERDTFEGER P. ChemInform Abstract: Theoretical Considerations on the Stability of Trioxo(η5-cyclopentadienyl) Compounds of the Transition-Metals Manganese, Technetium, and Rhenium Cheminform. 20. DOI: 10.1002/chin.198949046 |
0.459 |
|
| 1989 |
Szyperski T, Schwerdtfeger P. On the Stability of Trioxo(η5 -Cyclopentadienyl) Compounds of Manganese, Technetium, and Rhenium : An ab initio SCF Study Angewandte Chemie International Edition in English. 28: 1228-1231. DOI: 10.1002/Anie.198912281 |
0.527 |
|
| 1989 |
Szyperski T, Schwerdtfeger P. Theoretische Betrachtungen über die Stabilität der Trioxo(η5-cyclopentadienyl)-Verbindungen der Übergangsmetalle Mangan, Technetium und Rhenium Angewandte Chemie. 101: 1271-1274. DOI: 10.1002/Ange.19891010923 |
0.499 |
|
| 1987 |
Schwerdtfeger P, Szentpály LV, Stoll H, Preuss H. Relativistic pseudopotential calculations for HBr+, HBr, HBr-, HI+, HI, and HI- Journal of Chemical Physics. 87: 510-513. DOI: 10.1063/1.453597 |
0.604 |
|
| 1986 |
Silberbach H, Schwerdtfeger P, Stoll H, Preuss H. Ground and excited states of Rb2+ and Cs2+ by means of quasi-relativistic pseudo-potentials including core polarisation Journal of Physics B. 19: 501-510. DOI: 10.1088/0022-3700/19/5/011 |
0.572 |
|
| 1986 |
Schwerdtfeger P, Szentpály Lv, Vogel K, Silberbach H, Stoll H, Preuss H. Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI, Br2, and I2 Journal of Chemical Physics. 84: 1606-1612. DOI: 10.1063/1.450454 |
0.591 |
|
| 1984 |
Stoll H, Fuentealba P, Schwerdtfeger P, Flad J, Szentpály Lv, Preuss H. Cu and Ag as one‐valence‐electron atoms: CI results and quadrupole corrections for Cu2, Ag2, CuH, and AgH The Journal of Chemical Physics. 81: 2732-2736. DOI: 10.1063/1.447992 |
0.636 |
|
| 1984 |
Stoll H, Szentpály LV, Fuentealba P, Flad J, Dolg M, Fraschio F, Schwerdtfeger P, Igel G, Preuss H. Pseudopotential calculations including core-valence correlation: Alkali and noble-metal compounds International Journal of Quantum Chemistry. 26: 725-727. DOI: 10.1002/Qua.560260512 |
0.669 |
|
| 1983 |
Fuentealba P, Stoll H, Von Szentpaly L, Schwerdtfeger P, Preuss H. On the reliability of semi-empirical pseudopotentials: Simulation of hartree-fock and dirac-fock results Journal of Physics B: Atomic and Molecular Physics. 16: L323-L328. DOI: 10.1088/0022-3700/16/11/001 |
0.677 |
|
| 1983 |
Savin A, Schwerdtfeger P, Preuss H, Silberbach H, Stoll H. Relativistic effects on the contribution of the local-spin-density correlation energy to ionization potentials Chemical Physics Letters. 98: 226-228. DOI: 10.1016/0009-2614(83)87155-3 |
0.56 |
|
| 1982 |
Schwerdtfeger P, Stoll H, Preuss H. A study of potential curve crossing in X-Ar complexes (X = Mg, Ca, Sr, Ba) Journal of Physics B. 15: 1061-1072. DOI: 10.1088/0022-3700/15/7/014 |
0.551 |
|
| 1982 |
Schwerdtfeger P, Stoll H, Preuss H. CORRIGENDUM: A study of potential curve crossing in X-Ar complexes (X = Mg, Ca, Sr, Ba) Journal of Physics B. 15: 3111. DOI: 10.1088/0022-3700/15/17/535 |
0.491 |
|
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