| Year |
Citation |
Score |
| 2007 |
Lauderbach F, Prakash R, Götz AW, Munoz M, Heinemann FW, Nickel U, Hess BA, Sellmann D. Alternative synthesis, density functional calculations and proton reactivity study of a trinuclear [NiFe] hydrogenase model compound European Journal of Inorganic Chemistry. 3385-3393. DOI: 10.1002/Ejic.200601077 |
0.323 |
|
| 2005 |
Götz AW, Kollmar C, Hess BA. Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT. Journal of Computational Chemistry. 26: 1242-53. PMID 15962276 DOI: 10.1002/Jcc.20260 |
0.414 |
|
| 2005 |
Neese F, Wolf A, Fleig T, Reiher M, Hess BA. Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations. The Journal of Chemical Physics. 122: 204107. PMID 15945713 DOI: 10.1063/1.1904589 |
0.595 |
|
| 2005 |
Herrmann C, Reiher M, Hess BA. Comparative analysis of local spin definitions. The Journal of Chemical Physics. 122: 34102. PMID 15740187 DOI: 10.1063/1.1829050 |
0.698 |
|
| 2005 |
Moritz G, Hess BA, Reiher M. Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings. The Journal of Chemical Physics. 122: 024107. PMID 15638572 DOI: 10.1063/1.1824891 |
0.57 |
|
| 2005 |
Kirchner B, Reiher M, Hille A, Hutter J, Hess BA. Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 574-83. PMID 15551315 DOI: 10.1002/Chem.200400709 |
0.493 |
|
| 2005 |
Götz AW, Kollmar C, Hess BA. Analytical gradients for LEDO-DFT Molecular Physics. 103: 175-182. DOI: 10.1080/00268970512331316229 |
0.412 |
|
| 2005 |
Moritz G, Reiher M, Hess BA. Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes Theoretical Chemistry Accounts. 114: 76-83. DOI: 10.1007/S00214-005-0646-Z |
0.568 |
|
| 2004 |
Reiher M, Kirchner B, Hutter J, Sellmann D, Hess BA. A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4443-53. PMID 15378622 DOI: 10.1002/Chem.200400081 |
0.575 |
|
| 2004 |
Sellmann D, Hille A, Heinemann FW, Moll M, Reiher M, Hess BA, Bauer W. Binding H2, N2, H-, and BH3 to transition-metal sulfur sites: synthesis and properties of [RuL(PR3)(N2Me2S2)] Complexes (L=eta2-H2, H-, BH3; R=Cy, iPr). Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4214-24. PMID 15352104 DOI: 10.1002/Chem.200400120 |
0.488 |
|
| 2004 |
Neugebauer J, Hess BA. Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory. The Journal of Chemical Physics. 120: 11564-77. PMID 15268191 DOI: 10.1063/1.1697371 |
0.645 |
|
| 2004 |
Wolf A, Reiher M, Hess BA. Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas-Kroll transformation. The Journal of Chemical Physics. 120: 8624-31. PMID 15267790 DOI: 10.1063/1.1690757 |
0.611 |
|
| 2004 |
Sellmann D, Hille A, Rösler A, Heinemann FW, Moll M, Brehm G, Schneider S, Reiher M, Hess BA, Bauer W. Binding N2, N2H2, N2H4, and NH3 to transition-metal sulfur sites: modeling potential intermediates of biological N2 fixation. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 819-30. PMID 14978809 DOI: 10.1002/Chem.200305499 |
0.492 |
|
| 2004 |
Autschbach J, Hess BA, Johansson MP, Neugebauer J, Patzschke M, Pyykkö P, Reiher M, Sundholm D. Properties of WAu12 Physical Chemistry Chemical Physics. 6: 11-22. DOI: 10.1039/B310395A |
0.571 |
|
| 2004 |
REIHER M, HESS BA. QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLMANN-TYPE METAL-SULFUR MODEL COMPLEXES Advances in Inorganic Chemistry. 56: 55-100. DOI: 10.1016/S0898-8838(04)56003-8 |
0.496 |
|
| 2003 |
Kind C, Götz AW, Hess BA. A quantum chemical study of racemization pathways in substituted chrysene derivatives. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 1610-9. PMID 12658660 DOI: 10.1002/Chem.200390185 |
0.339 |
|
| 2003 |
Reiher M, Neugebauer J, Hess BA. Quantum Chemical Calculation of Raman Intensities for Large Molecules: The Photoisomerization of [{Fe‘S4’(PR3)}2(N2H2)] (‘S4’2−= 1,2-bis(2-Mercaptophenylthio)-Ethane(2−)) Zeitschrift FüR Physikalische Chemie. 217: 91-104. DOI: 10.1524/Zpch.217.2.91.22616 |
0.543 |
|
| 2003 |
Legeza Ö, Röder J, Hess BA. Controlling the accuracy of the density-matrix renormalization-group method: The dynamical block state selection approach Physical Review B. 67: 125114. DOI: 10.1103/Physrevb.67.125114 |
0.39 |
|
| 2003 |
Legeza Ö, Röder J, Hess BA. QC-DMRG study of the ionic-neutral curve crossing of LiF Molecular Physics. 101: 2019-2028. DOI: 10.1080/0026897031000155625 |
0.427 |
|
| 2003 |
Neugebauer J, Hess BA. Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory Journal of Chemical Physics. 118: 7215-7225. DOI: 10.1063/1.1561045 |
0.406 |
|
| 2003 |
Sellmann D, Hille A, Heinemann FW, Moll M, Rösler A, Sutter J, Brehm G, Reiher M, Hess BA, Schneider S. Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N2{Ru(PiPr3)(N2Me 2S2)}2], the first dinuclear example Inorganica Chimica Acta. 348: 194-198. DOI: 10.1016/S0020-1693(03)00008-2 |
0.502 |
|
| 2002 |
López JP, Heinemann FW, Prakash R, Hess BA, Horner O, Jeandey C, Oddou JL, Latour JM, Grohmann A. Iron carbonyl, nitrosyl, and nitro complexes of a tetrapodal pentadentate amine ligand: synthesis, electronic structure, and nitrite reductase-like reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 5709-22. PMID 12693053 DOI: 10.1002/1521-3765(20021216)8:24<5709::Aid-Chem5709>3.0.Co;2-I |
0.341 |
|
| 2002 |
Reiher M, Hess BA. A quantum-chemical study of dinitrogen reduction at mononuclear iron-sulfur complexes with hints to the mechanism of nitrogenase. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 5332-9. PMID 12561304 DOI: 10.1002/1521-3765(20021202)8:23<5332::Aid-Chem5332>3.0.Co;2-I |
0.514 |
|
| 2002 |
Neugebauer J, Reiher M, Kind C, Hess BA. Quantum chemical calculation of vibrational spectra of large molecules--Raman and IR spectra for Buckminsterfullerene. Journal of Computational Chemistry. 23: 895-910. PMID 11984851 DOI: 10.1002/Jcc.10089 |
0.702 |
|
| 2002 |
Kollmar C, Hess BA. The LEDO expansion for diatomic overlap densities: Application to the density functional theory of molecules Molecular Physics. 100: 1945-1955. DOI: 10.1080/00268970210127960 |
0.438 |
|
| 2002 |
Wolf A, Reiher M, Hess BA. The generalized Douglas-Kroll transformation Journal of Chemical Physics. 117: 9215-9226. DOI: 10.1063/1.1515314 |
0.546 |
|
| 2002 |
Neugebauer J, Reiher M, Hess BA. Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods Journal of Chemical Physics. 117: 8623-8633. DOI: 10.1063/1.1506919 |
0.555 |
|
| 2002 |
Salomon O, Reiher M, Hess BA. Assertion and validation of the performance of the B3LYP* functional for the first transition metal row and the G2 test set Journal of Chemical Physics. 117: 4729-4737. DOI: 10.1063/1.1493179 |
0.574 |
|
| 2002 |
Wolf A, Reiher M, Hess BA. Two-component methods and the generalised Douglas–Kroll transformation Theoretical and Computational Chemistry. 11: 622-663. DOI: 10.1016/S1380-7323(02)80037-1 |
0.529 |
|
| 2001 |
Reiher M, Salomon O, Sellmann D, Hess BA. Dinuclear diazene iron and ruthenium complexes as models for studying nitrogenase activity. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 5195-202. PMID 11775693 DOI: 10.1002/1521-3765(20011203)7:23<5195::Aid-Chem5195>3.0.Co;2-3 |
0.484 |
|
| 2001 |
Sellmann D, Gottschalk-Gaudig T, Häussinger D, Heinemann FW, Hess BA. [Ru(HNO)('py(bu)S4')], the first HNO complex resulting from hydride addition to a NO complex ('pybuS4'2-=2,6-Bis(2-mercapto-3,5-di-tert-butylphenylthio)dime thylpyridine(2-1)). Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 2099-103. PMID 11411982 DOI: 10.1002/1521-3765(20010518)7:10<2099::Aid-Chem2099>3.0.Co;2-A |
0.301 |
|
| 2001 |
Sellmann D, Blum N, Heinemann FW, Hess BA. Synthesis, reactivity, and structure of strictly homologous 18 and 19 valence electron iron nitrosyl complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 1874-80. PMID 11405465 DOI: 10.1002/1521-3765(20010504)7:9<1874::Aid-Chem1874>3.0.Co;2-2 |
0.32 |
|
| 2001 |
Reiher M, Sellmann D, Hess BA. Stabilization of diazene in Fe(II)-sulfur model complexes relevant for nitrogenase activity. I. A new approach to the evaluation of intramolecular hydrogen bond energies Theoretical Chemistry Accounts. 106: 379-392. DOI: 10.1007/S002140100287 |
0.545 |
|
| 2001 |
Reiher M, Salomon O, Hess BA. Reparameterization of hybrid functionals based on energy differences of states of different multiplicity Theoretical Chemistry Accounts. 107: 48-55. DOI: 10.1007/S00214-001-0300-3 |
0.575 |
|
| 2000 |
Hess BA, Kaldor U. Relativistic all-electron coupled-cluster calculations on Au2 in the framework of the Douglas–Kroll transformation Journal of Chemical Physics. 112: 1809-1813. DOI: 10.1063/1.480744 |
0.412 |
|
| 2000 |
Kunz CF, Hess BA. A fast ab initio model for the calculation of excited electronic states of atoms and molecules in a weakly polarizable environment. II. Application to the spectrum of cesium in liquid helium Journal of Chemical Physics. 112: 1383-1389. DOI: 10.1063/1.480691 |
0.418 |
|
| 2000 |
Kunz CF, Hess BA. A fast ab initio model for the calculation of excited electronic states of atoms and molecules in a weakly polarizable environment. I. Theory Journal of Chemical Physics. 112: 1373-1382. DOI: 10.1063/1.480690 |
0.477 |
|
| 2000 |
Kind G, Reiher M, Röder J, Hess BA. A quantum chemical study on the stability of [3(n)]-allenophanes (n = 2- 4) Physical Chemistry Chemical Physics. 2: 2205-2210. DOI: 10.1039/B001068P |
0.535 |
|
| 2000 |
Hess BA. Perspective on “Zur Quantentheorie der Spektrallinien” Theoretical Chemistry Accounts. 103: 168-170. DOI: 10.1007/978-3-662-10421-7_1 |
0.383 |
|
| 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 |
0.362 |
|
| 1999 |
Polly R, Dinev S, Windholz L, Milosevic S, Hess BA. Green bands of the CsHg molecule Journal of Chemical Physics. 110: 8992-8999. DOI: 10.1063/1.478818 |
0.304 |
|
| 1998 |
Kunz CF, Burghardt I, Heß BA. Ab initio relativistic all-electron calculation of the Ar-I2 ground state potential Journal of Chemical Physics. 109: 359-366. DOI: 10.1063/1.476572 |
0.321 |
|
| 1998 |
Polly R, Gruber D, Windholz L, Gleichmann MM, Heß BA. Relativistic all-electron ab initio calculations of CsHg potential energy curves including spin-orbit effects Journal of Chemical Physics. 109: 9463-9472. DOI: 10.1063/1.476514 |
0.332 |
|
| 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 |
0.371 |
|
| 1998 |
Eliav E, Kaldor U, Hess BA. The relativistic Fock-space coupled-cluster method for molecules: CdH and its ions Journal of Chemical Physics. 108: 3409-3415. DOI: 10.1063/1.475740 |
0.384 |
|
| 1998 |
Malkina OL, Schimmelpfennig B, Kaupp M, Hess BA, Chandra P, Wahlgren U, Malkin VG. Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms? Chemical Physics Letters. 296: 93-104. DOI: 10.1016/S0009-2614(98)00998-1 |
0.404 |
|
| 1997 |
Hattig C, Jansen G, Hess BA, Angyan JG. Intermolecular interaction energies by topologically partitioned electric properties II. Dispersion energies in one-centre and multicentre multipole expansions Molecular Physics. 91: 145-160. DOI: 10.1080/002689797171841 |
0.716 |
|
| 1997 |
Stein N, Hättig C, Hess BA. Calculation of total photoabsorption cross sections of Ar, Kr, N2 and CO Chemical Physics. 225: 309-317. DOI: 10.1016/S0301-0104(97)00251-6 |
0.592 |
|
| 1996 |
Jansen G, Hattig C, Hess BA, Angyan JG. Intermolecular interaction energies by topologically partitioned electric properties. 1. Electrostatic and induction energies in one-centre and multicentre multipole expansions Molecular Physics. 88: 69-92. DOI: 10.1080/00268979609482401 |
0.712 |
|
| 1996 |
Hättig C, Hess BA. TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients of the triplebonded molecules CO, N2, CN−, and NO+ Journal of Chemical Physics. 105: 9948-9965. DOI: 10.1063/1.472827 |
0.619 |
|
| 1996 |
Kellö V, Sadlej AJ, Hess BA. Relativistic effects on electric properties of many‐electron systems in spin‐averaged Douglas–Kroll and Pauli approximations Journal of Chemical Physics. 105: 1995-2003. DOI: 10.1063/1.472067 |
0.37 |
|
| 1996 |
Gruber D, Li X, Windholz L, Gleichmann MM, Hess BA, Vezmar I, Pichler G. The LiHg(22Π3/2− ) System The Journal of Physical Chemistry. 100: 10062-10069. DOI: 10.1021/Jp9602078 |
0.356 |
|
| 1996 |
and CH, Hess BA. TDMP2 Calculation of Dynamic Multipole Polarizabilities and Dispersion Coefficients of the Noble Gases Ar, Kr, Xe, and Rn The Journal of Physical Chemistry. 100: 6243-6248. DOI: 10.1021/Jp9528121 |
0.436 |
|
| 1996 |
Gleichmann MM, Dötz KH, Hess BA. Intermediates and transition structures of the benzannulation of heteroatom-stabilized chromium carbene complexes with ethyne: A density functional study Journal of the American Chemical Society. 118: 10551-10560. DOI: 10.1021/Ja9612312 |
0.329 |
|
| 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 |
0.377 |
|
| 1995 |
Hättig C, Heß BA. Correlated frequency-dependent polarizabilities and dispersion coefficients in the time-dependent second-order Møller-Plesset approximation Chemical Physics Letters. 233: 359-370. DOI: 10.1016/0009-2614(94)01487-G |
0.567 |
|
| 1995 |
Weber E, Seichter W, Hess B, Will G, Dasting H. A remarkably bent allene. X-Ray crystal structure andab initio calculations Journal of Physical Organic Chemistry. 8: 94-96. DOI: 10.1002/Poc.610080207 |
0.314 |
|
| 1994 |
Eliav E, Kaldor U, Schwerdtfeger P, Hess BA, Ishikawa Y. Ground state electron configuration of element 111. Physical Review Letters. 73: 3203-3206. PMID 10057317 DOI: 10.1103/Physrevlett.73.3203 |
0.333 |
|
| 1994 |
Reinhardt P, Hess BA. Electronic and geometrical structure of rutile surfaces. Physical Review. B, Condensed Matter. 50: 12015-12024. PMID 9975342 |
0.504 |
|
| 1994 |
Gleichmann MM, Hess BA. Relativistic all‐electron ab initio calculations of ground and excited states of LiHg including spin–orbit effects Journal of Chemical Physics. 101: 9691-9700. DOI: 10.1063/1.467934 |
0.459 |
|
| 1994 |
Hutter SJ, Hess BA, Marian CM, Samzow R. A theoretical description of the b 3Π→a 3Σ+ transition of NO+ Journal of Chemical Physics. 100: 5617-5625. DOI: 10.1063/1.467240 |
0.43 |
|
| 1994 |
Dietz K, Schmidt C, Warken M, Hess BA. Systematic construction of efficient many‐body perturbation series Journal of Chemical Physics. 100: 7421-7428. DOI: 10.1063/1.466886 |
0.354 |
|
| 1994 |
Neuheuser T, Hess BA, Reutel C, Weber E. Ab Initio Calculations of Supramolecular Recognition Modes. Cyclic versus Noncyclic Hydrogen Bonding in the Formic Acid/Formamide System The Journal of Physical Chemistry. 98: 6459-6467. DOI: 10.1021/J100077A007 |
0.304 |
|
| 1994 |
Ángyán JG, Jansen G, Loss M, Hättig C, Heß BA. Distributed polarizabilities using the topological theory of atoms in molecules Chemical Physics Letters. 219: 267-273. DOI: 10.1016/0009-2614(94)87056-X |
0.68 |
|
| 1994 |
Kaldor U, Heß BA. Relativistic all-electron coupled-cluster calculations on the gold atom and gold hydride in the framework of the douglas-kroll transformation Chemical Physics Letters. 230: 1-7. DOI: 10.1016/0009-2614(94)01139-7 |
0.345 |
|
| 1994 |
Gleichmann MM, Heß BA. Relativistic all-electron ab initio calculations for the ground and excited states of the mercury atom Chemical Physics Letters. 227: 229-234. DOI: 10.1016/0009-2614(94)00788-8 |
0.329 |
|
| 1993 |
Freindorf M, Marian CM, Hess BA. Theoretical study of the electronic spectrum of the CoH molecule Journal of Chemical Physics. 99: 1215-1223. DOI: 10.1063/1.465365 |
0.433 |
|
| 1993 |
Jansen G, Hess BA, Marian CM, Angyan JG. Ab initio determination of electronic energy splitting and transition rates for imidogen in argon matrixes The Journal of Physical Chemistry. 97: 10011-10020. DOI: 10.1021/J100141A020 |
0.656 |
|
| 1993 |
Blindauer C, Winter M, Sild O, Jansen G, Hess BA, Schurath U. Rotational-electronic splitting of matrix-isolated imidogen(NH/ND) a 1.DELTA. in argon cages of Oh and D3h symmetry: spectroscopic analysis and theoretical interpretation The Journal of Physical Chemistry. 97: 10002-10010. DOI: 10.1021/J100141A019 |
0.65 |
|
| 1993 |
Dietz K, Schmidt C, Warken M, Hess BA. The acceleration of convergence of many-body perturbation theory: unlinked-graph shift in Møller-Plesset perturbation theory Chemical Physics Letters. 207: 281-286. DOI: 10.1016/0009-2614(93)87027-Z |
0.386 |
|
| 1992 |
Gruber D, Musso M, Windholz L, Gleichmann M, Hess BA, Fuso F, Allegrini M. Study of the LiHg excimer: Blue–green bands Journal of Chemical Physics. 101: 929-936. DOI: 10.1063/1.467747 |
0.315 |
|
| 1992 |
Samzow R, Hess BA, Jansen G. Comment on Relativistic linear combination of Gaussian-type orbitals density-functional method based on a two-component formalism with external field projectors. Journal of Chemical Physics. 96: 6320-6321. DOI: 10.1063/1.462625 |
0.618 |
|
| 1992 |
Samzow R, Hess BA, Jansen G. The two-electron terms of the no-pair Hamiltonian Journal of Chemical Physics. 96: 1227-1231. DOI: 10.1063/1.462210 |
0.677 |
|
| 1992 |
Jansen G, Hess BA. Ab initio interaction potentials between an Ar atom and the NH radical in the states X 3Σ-, a 1Δ and b 1Σ+ Chemical Physics Letters. 192: 21-28. DOI: 10.1016/0009-2614(92)85421-6 |
0.661 |
|
| 1992 |
Marian CM, Hippe D, Hess BA, Peyerimhoff SD. Relativistic treatment of excited electronic states of atomic copper Theoretica Chimica Acta. 81: 375-390. DOI: 10.1007/Bf01134862 |
0.574 |
|
| 1991 |
Windholz L, Musso ME, Pichler G, Hess B. Ultra-violet-laser-induced chemiluminescence of NaCd and NaHg excimers Journal of Chemical Physics. 94: 3366-3370. DOI: 10.1063/1.459760 |
0.328 |
|
| 1991 |
Banichevich A, Peyerimhoff SD, Hess BA, van Hemert MC. Potential curves and predissociation rates for the heavy species HBr2+ and DBr2+ Chemical Physics. 154: 199-209. DOI: 10.1016/0301-0104(91)80071-O |
0.573 |
|
| 1991 |
Samzow R, Hess BA. Spin-orbit effects in the Br atom in the framework of the no-pair theory Chemical Physics Letters. 184: 491-496. DOI: 10.1016/0009-2614(91)80024-R |
0.458 |
|
| 1990 |
Dietz K, Hess BA. Convergence of perturbation expansions around nonstandard mean fields. Physical Review. A. 42: 139-148. PMID 9903786 DOI: 10.1103/Physreva.42.139 |
0.305 |
|
| 1990 |
Heumann B, Kühl K, Weide K, Düren R, Hess B, Meier U, Peyerimhoff SD, Schinke R. Photodissociation dynamics of water in the second absorption band: vibrational excitation of OH(A2Σ) Chemical Physics Letters. 166: 385-390. DOI: 10.1016/0009-2614(90)85048-H |
0.547 |
|
| 1989 |
Jansen G, Hess BA. Revision of the Douglas-Kroll transformation. Physical Review. A. 39: 6016-6017. PMID 9901188 DOI: 10.1103/Physreva.39.6016 |
0.541 |
|
| 1989 |
Hess BA, Ohno M. Ab initio g-Hartree calculations on the atoms Be and Ne that employ fully numerical and basis-set techniques. Physical Review. A. 39: 5637-5641. PMID 9901146 DOI: 10.1103/Physreva.39.5637 |
0.44 |
|
| 1989 |
Jansen G, Hess BA. Relativistic all-electron configuration interaction calculations on the gold atom Chemical Physics Letters. 160: 507-513. DOI: 10.1016/0009-2614(89)80054-5 |
0.676 |
|
| 1989 |
Jansen G, Heß BA. Relativistic all electron configuration interaction calculation of ground and excited states of the gold hydride molecule Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 13: 363-375. DOI: 10.1007/BF01398903 |
0.629 |
|
| 1989 |
Carnell M, Peyerimhoff SD, Heß BA. Ab initio MRD CI calculations on the cesium hydride (CsH) molecule Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 13: 317-333. DOI: 10.1007/Bf01398899 |
0.562 |
|
| 1987 |
Marian C, Hess BA, Schöttke S, Buenker RJ. Is there a stable B2Π state for the CNO molecule? Journal of Molecular Spectroscopy. 124: 190-198. DOI: 10.1016/0022-2852(87)90133-0 |
0.392 |
|
| 1986 |
Hess BA. Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators. Physical Review. A. 33: 3742-3748. PMID 9897114 DOI: 10.1103/Physreva.33.3742 |
0.345 |
|
| 1986 |
Perić M, Hess BA, Buenker RJ. Ab initio MRD-CI study of the renner-teller effect and spin-orbit coupling in the X2ground state of NCO Molecular Physics. 58: 1001-1011. DOI: 10.1080/00268978600101751 |
0.448 |
|
| 1986 |
Hess BA, Buenker RJ, Chandra P. Toward the variational treatment of spin‐orbit and other relativistic effects for heavy atoms and molecules International Journal of Quantum Chemistry. 29: 737-753. DOI: 10.1002/Qua.560290414 |
0.446 |
|
| 1985 |
Hess BA. Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations. Physical Review. A. 32: 756-763. PMID 9896123 DOI: 10.1103/Physreva.32.756 |
0.306 |
|
| 1985 |
Hess BA, Chandra P, Buenker RJ. Ab initio MRD CI calculation of the zero-field splitting of the 2Π ground state of the CBr molecule Chemical Physics Letters. 119: 403-406. DOI: 10.1016/0009-2614(85)80443-7 |
0.422 |
|
| 1984 |
Hess BA, Chandra P, Buenker RJ. Abinitio calculation of the ground state and the first excited state system of br including spin-orbit coupling and relativistic correction to the kinetic energy operator Molecular Physics. 52: 1177-1190. DOI: 10.1080/00268978400101861 |
0.443 |
|
| 1984 |
Klotz R, Marian CM, Peyerimhoff SD, Hess BA, Buenker RJ. Calculation of spin-forbidden radiative transitions using correlated wavefunctions: Lifetimes of b1Σ+, a1Δ states in O2, S2 and SO Chemical Physics. 89: 223-236. DOI: 10.1016/0301-0104(84)85311-2 |
0.566 |
|
| 1983 |
Klotz R, Marian CM, Peyerimhoff SD, Hess BA, Buenker RJ. Study of the dependence of spin-orbit matrix elements on AO basis set composition for inner and valence shells: Results for the multiplet splitting of X 3Σ- and C 3Π of SO and X 2Π in SO+ Chemical Physics. 76: 367-383. DOI: 10.1016/0301-0104(83)85219-7 |
0.575 |
|
| 1982 |
Marian CM, Marian R, Peyerimhoff SD, Hess BA, Buenker RJ, Seger G. Ab initioCI calculation of O2+predissociation phenomena induced by a spin-orbit coupling mechanism Molecular Physics. 46: 779-810. DOI: 10.1080/00268978200101591 |
0.582 |
|
| 1982 |
Hess BA, Buenker RJ, Marian CM, Peyerimhoff SD. AB initio calculation of the zero-field splittings of the X3Σg- and B3Πg,i states of the S2 molecule Chemical Physics. 71: 79-85. DOI: 10.1016/0301-0104(82)87007-9 |
0.6 |
|
| 1982 |
Hess BA, Buenker RJ, Marian CM, Peyerimhoff SD. Investigation of electron correlation on the theoretical prediction of zero-field splittings of 2Π molecular states Chemical Physics Letters. 89: 459-462. DOI: 10.1016/0009-2614(82)83046-7 |
0.58 |
|
| 1980 |
Heinzmann U, schäfers F, Hess BA. Spin polarized photoelectrons from CO2 and N2O Chemical Physics Letters. 69: 284-289. DOI: 10.1016/0009-2614(80)85064-0 |
0.32 |
|
| 1976 |
Hess B, Bruna PJ, Buenker RJ, Peyerimhoff SD. Ab initio CI study of the electronic spectrum of acetone Chemical Physics. 18: 267-280. DOI: 10.1016/0301-0104(76)87108-X |
0.594 |
|
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