cached image

Bernd Arthur Heß, Ph.D. - Publications

Affiliations: 
Chemistry Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Nordrhein-Westfalen, Germany 
Area:
Theoretical Chemistry
Website:
http://www.thch.uni-bonn.de/tc/groups/hess/

99 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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  0.647
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  0.407
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  0.361
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  0.593
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  0.568
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
Show low-probability matches.