Sigrid Doris Peyerimhoff, Prof. em. Dr. Dr. h.c. - Publications

Affiliations: 
1972- Institute for Physical and Theoretical Chemistry Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Nordrhein-Westfalen, Germany 
Area:
Theoretical Chemistry
Website:
https://www.chemie.uni-bonn.de/pctc/mulliken-center/peyerimhoff

477 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
2019 Valentim AR, Engels B, Peyerimhoff S, Clade J, Jansen M. Study of the P(4)O(7), P(4)O(6)S, and P(4)O(6)Se Vibrational Spectra. Inorganic Chemistry. 36: 2451-2457. PMID 11669885 DOI: 10.1021/Ic961202S  0.603
2010 Valentim ARS, Engels B, Peyerimhoff SD. ChemInform Abstract: Investigations of the Chemical Bonding in the P4O6Sm (m = 0-4) Series by Combination of Experimental and Theoretical Vibrational Analysis. Cheminform. 30: no-no. DOI: 10.1002/chin.199947002  0.541
2010 VALENTIM ARS, ENGELS B, PEYERIMHOFF SD, TELLENBACH A, STROJEK S, JANSEN M. ChemInform Abstract: Study of the Geometrical Structure and the Vibrational Spectra of P4O8, P4O6S2, and P4O6Se2. Cheminform. 29: no-no. DOI: 10.1002/chin.199827001  0.538
2010 VALENTIM ARS, ENGELS B, PEYERIMHOFF S, CLADE J, JANSEN M. ChemInform Abstract: Study of the P4O7, P4O6S, and P4O6Se Vibrational Spectra. Cheminform. 28: no-no. DOI: 10.1002/chin.199731001  0.541
2010 MUEHLHAEUSER M, ENGELS B, ERNZERHOF M, MARIAN CM, PEYERIMHOFF SD. ChemInform Abstract: Relative Stability of the Planar and Butterfly-Like Structures of Cyclic P2O2. Cheminform. 27: no-no. DOI: 10.1002/chin.199616001  0.476
2010 FRICK F, JANSEN M, BRUNA PJ, PEYERIMHOFF SD. ChemInform Abstract: P4O7 and P4O6S, Comparison of Molecular and Crystal Structure. Cheminform. 22: no-no. DOI: 10.1002/chin.199143007  0.226
2010 Bruna PJ, Peyerimhoff S. Structure and electronic spectra of small free radicals by quantummechanical methods Bulletin Des SociéTéS Chimiques Belges. 92: 525-560. DOI: 10.1002/Bscb.19830920602  0.554
2009 Franz J, Francisco JS, Peyerimhoff SD. Production of singlet oxygen atoms by photodissociation of oxywater. The Journal of Chemical Physics. 130: 084304. PMID 19256608 DOI: 10.1063/1.3080808  0.517
2006 Reckien W, Kirchner B, Peyerimhoff SD. Frequency analysis of amide-linked rotaxane mimetics. The Journal of Physical Chemistry. A. 110: 12963-70. PMID 17125313 DOI: 10.1021/Jp065327M  0.405
2005 Schnell M, Francisco JS, Peyerimhoff SD. MRD-CI study of the photodissociative behavior of HOOOCl, a molecule relevant to atmospheric chemistry. Physical Chemistry Chemical Physics : Pccp. 7: 1912-7. PMID 19787892 DOI: 10.1039/B501433F  0.656
2005 Lesar A, Kovacic S, Hodoscek M, Mühlhäuser M, Peyerimhoff SD. Electronic spectrum and photodissociation of ClONO in comparison to BrONO. The Journal of Physical Chemistry. A. 109: 10357-62. PMID 16833331 DOI: 10.1021/Jp053244K  0.601
2005 Franz J, Peyerimhoff SD, Hanrath M, Kwon O, Jang D. Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline Chemistry Letters. 34: 330-331. DOI: 10.1246/Cl.2005.330  0.583
2005 Nestmann BM, Kumar SVK, Peyerimhoff SD. Contribution of Feshbach resonance to the1.3−eVdissociative-electron-attachment cross section of ozone Physical Review A. 71. DOI: 10.1103/Physreva.71.012705  0.444
2005 Lesar * A, Kovačič S, Hodošček M, Stadler MG, MÜhlhÄuser M, Peyerimhoff SD. Low-lying excited states and photodissociation studies ofcis-BrONO Molecular Physics. 103: 2375-2380. DOI: 10.1080/00268970500105078  0.596
2004 Schalley CA, Reckien W, Peyerimhoff S, Baytekin B, Vögtle F. Theory and experiment in concert: templated synthesis of amide rotaxanes, catenanes, and knots. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4777-89. PMID 15372695 DOI: 10.1002/Chem.200400365  0.48
2004 Lesar A, Kovacic S, Hodoscek M, Muehlhaeuser M, Peyerimhoff SD. Ab initio MRD-CI Study of the Electronic Spectrum of BrNO2 and Photofragmentation. Cheminform. 35. DOI: 10.1021/Jp046599X  0.593
2004 Schnell M, Mühlhäuser M, Peyerimhoff SD. Can the methoxyradical CH3O act as sink for Cl and ClO in the atmospheric? Journal of Physical Chemistry A. 108: 1298-1304. DOI: 10.1021/Jp030988U  0.61
2004 Drougas E, Kosmas AM, Peyerimhoff SD. Quantum mechanical studies of CH3OF decomposition pathways Journal of Molecular Structure: Theochem. 679: 229-233. DOI: 10.1016/J.Theochem.2004.04.022  0.411
2004 Haubrich J, Mühlhäuser M, Peyerimhoff SD. A comparative MRD-CI study of the electronic spectrum of linear and cyclic C8+ clusters Journal of Molecular Spectroscopy. 228: 31-37. DOI: 10.1016/J.Jms.2004.05.018  0.515
2004 Lesar A, Hodošček M, Mühlhäuser M, Peyerimhoff SD. Ab initio MRD-CI study on the low-lying excited states of ClNO2 Chemical Physics Letters. 383: 84-88. DOI: 10.1016/J.Cplett.2003.11.011  0.572
2004 Mühlhäuser M, Haubrich J, Peyerimhoff SD. The electronic spectrum of linear HC9H+ International Journal of Quantum Chemistry. 100: 53-58. DOI: 10.1002/qua.20116  0.309
2003 Mühlhäuser M, Schnell M, Peyerimhoff SD. The importance of photodissociative trichloromethanol for atmospheric chemistry Collection of Czechoslovak Chemical Communications. 68: 2297-2308. DOI: 10.1135/Cccc20032297  0.649
2003 Froudakis GE, Schnell M, Mühlhäuser M, Peyerimhoff SD, Andriotis AN, Menon M, Sheetz RM. Pathways for oxygen adsorption on single-wall carbon nanotubes Physical Review B. 68. DOI: 10.1103/Physrevb.68.115435  0.377
2003 Schnell M, Mühlhäuser M, Lesar A, Peyerimhoff SD. The electronic spectra of CH2XOH (X = F, Cl, Br): A comparative study Journal of Physical Chemistry A. 107: 6489-6494. DOI: 10.1021/Jp030466E  0.681
2003 Reckien W, Peyerimhoff SD. Twofold Hydrogen Bridges as Observed in Amide-Templated Rotaxanes The Journal of Physical Chemistry A. 107: 9634-9640. DOI: 10.1021/Jp030219A  0.392
2003 Haubrich J, Mühlhäuser M, Peyerimhoff SD. Ab initio MRD-CI study of the electronic spectrum of linear C5H+ Journal of Molecular Structure-Theochem. 623: 335-340. DOI: 10.1016/S0166-1280(02)00757-1  0.568
2002 Mühlhäuser M, Schnell M, Peyerimhoff SD. Photofragmentation of dichloromethanol Cl2CHOH along C-O and C-Cl cleavages: a theoretical study. Photochemistry and Photobiology. 76: 176-80. PMID 12194214 DOI: 10.1562/0031-8655(2002)076<0176:Podcca>2.0.Co;2  0.641
2002 Mühlhäuser M, Schnell M, Peyerimhoff SD. Ab initio MRD-CI investigation of the electronic spectrum of 1-chloromethyl hypochlorite ClCH2OCl in comparison with isomeric dichloromethanol Cl2CHOH Molecular Physics. 100: 2719-2725. DOI: 10.1080/00268970210139967  0.664
2002 Drougas E, Kosmas AM, Schnell M, Mühlhäuser M, Peyerimhoff SD. Ab initio and RRKM studies of decomposition and interconversion pathways of ClCH2OH and CH3OCl isomeric species Molecular Physics. 100: 2653-2658. DOI: 10.1080/00268970210137293  0.532
2002 PEYERIMHOFF SD. Ernest Roy Davidson: A career of distinction Molecular Physics. 100: 371-372. DOI: 10.1080/00268970110090566  0.292
2002 Mühlhäuser M, Schnell M, Peyerimhoff SD. The electronic spectrum of chloromethanol ClCH2OH in comparison with isomeric methylhypochlorite CH3OCl Molecular Physics. 100: 509-515. DOI: 10.1080/00268970110090539  0.662
2002 Haubrich J, Mühlhäuser M, Peyerimhoff SD. The electronic spectrum of linear and cyclic C6+. A theoretical study Physical Chemistry Chemical Physics. 4: 2891-2896. DOI: 10.1039/B200805J  0.495
2002 Mavrandonakis A, Mühlhäuser M, Froudakis GE, Peyerimhoff SD. The electronic spectrum of linear pentadiynylidene in comparison with isomeric ethynylcyclopropenylidene Physical Chemistry Chemical Physics. 4: 3318-3321. DOI: 10.1039/B200608C  0.532
2002 Haubrich J, Mühlhäuser M, Peyerimhoff SD. A Comparative ab Initio Multireference Single and Double Excitation Configuration Interaction Study of the Electronic Spectra of Low-Lying Linear and Cyclic C5H Isomers The Journal of Physical Chemistry A. 106: 8201-8206. DOI: 10.1021/Jp021374C  0.513
2002 Stoyanova A, Petkova G, Peyerimhoff S. Correlation between the molecular structure and the corrosion inhibiting effect of some pyrophthalone compounds Chemical Physics. 279: 1-6. DOI: 10.1016/S0301-0104(02)00408-1  0.217
2002 Stoyanova AE, Peyerimhoff SD. On the relationship between corrosion inhibiting effect and molecular structure Electrochimica Acta. 47: 1365-1371. DOI: 10.1016/S0013-4686(01)00874-X  0.381
2002 Lesar A, Schnell M, Mühlhäuser M, Peyerimhoff SD. Ab initio investigation of the photofragmentation of bromomethanol Chemical Physics Letters. 366: 350-356. DOI: 10.1016/S0009-2614(02)01461-6  0.677
2002 Schnell M, Mühlhäuser M, Peyerimhoff SD. The electronic spectrum of trichloromethanol Cl3COH: An ab initio study Chemical Physics Letters. 361: 1-7. DOI: 10.1016/S0009-2614(02)00730-3  0.654
2002 Miklavc A, Peyerimhoff SD. Rates of formation of ozone isotopomers: a theoretical interpretation Chemical Physics Letters. 359: 55-62. DOI: 10.1016/S0009-2614(02)00524-9  0.392
2002 Mpourmpakis G, Mühlhäuser M, Froudakis GE, Peyerimhoff SD. Importance of multi-reference configuration interaction for 3Σu−←X3Σg− transitions of linear HC7H Chemical Physics Letters. 356: 398-402. DOI: 10.1016/S0009-2614(02)00390-1  0.521
2002 Cao Z, Mühlhäuser M, Hanrath M, Peyerimhoff SD. Study of possible photodissociation channels in linear carbon clusters Cn(n=4–6) Chemical Physics Letters. 351: 327-334. DOI: 10.1016/S0009-2614(01)01373-2  0.461
2002 Schnell M, Mühlhäuser M, Peyerimhoff SD. Ab initio MRD-CI investigation of the electronic spectrum of dichloromethanol Cl2CHOH Journal of Molecular Spectroscopy. 214: 124-128. DOI: 10.1006/Jmsp.2002.8585  0.69
2002 Perić M, Peyerimhoff SD. Perturbative Handling of the Renner–Teller Effect and Spin–Orbit Coupling in Π Electronic States of Triatomic and Tetra-atomic Molecules Journal of Molecular Spectroscopy. 212: 142-152. DOI: 10.1006/Jmsp.2002.8533  0.528
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. About the Chemistry of Phosphorus Suboxides. Angewandte Chemie (International Ed. in English). 40: 378-381. PMID 29712398 DOI: 10.1002/1521-3773(20010119)40:2<378::Aid-Anie378>3.0.Co;2-7  0.547
2001 Cao Z, Zhang Q, Peyerimhoff SD. Theoretical characterization of photoisomerization channels of dimethylpyridines on the singlet and triplet potential energy surfaces. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 1927-35. PMID 11405471 DOI: 10.1002/1521-3765(20010504)7:9<1927::Aid-Chem1927>3.0.Co;2-P  0.564
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. About the Chemistry of Phosphorus Suboxides The authors thank J. Clade, A. Tellenbach, and M. Jansen (Max-Planck-Institut, Stuttgart) for many fruitful discussions. This work was supported by the Deutsche Forschungsgesellschaft (Sonderforschungsbereich 334) and the Fonds der Chemischen Industrie. Service and computer time from the HRLZ Jülich were essential for the present study. Angewandte Chemie (International Ed. in English). 40: 378-381. PMID 11180330 DOI: 10.1002/1521-3773(20010119)40:2<378::AID-ANIE378>3.0.CO;2-7  0.451
2001 Beyer T, Nestmann BM, Peyerimhoff SD. Resonant features of inelastic electron scattering off CF3Cl in the low-energy region Journal of Physics B: Atomic, Molecular and Optical Physics. 34: 3703-3716. DOI: 10.1088/0953-4075/34/18/308  0.486
2001 Cao Z, Peyerimhoff SD, Grein F, Zhang Q. Ab initio multireference configuration interaction study of the electronic spectra of carbon chain anions C2n+1 - (n=2-5) Journal of Chemical Physics. 115: 2062-2068. DOI: 10.1063/1.1385364  0.679
2001 Perić M, Marian CM, Peyerimhoff SD. Ab initio study of the vibronic spectrum in the X 2Π electronic state of HCCS The Journal of Chemical Physics. 114: 6086-6099. DOI: 10.1063/1.1355017  0.56
2001 Mühlhäuser M, Froudakis GE, Peyerimhoff SD. The electronic spectrum of C11 in its linear and cyclic conformation Physical Chemistry Chemical Physics. 3: 3913-3916. DOI: 10.1039/B103528M  0.531
2001 Cao Z, Peyerimhoff SD. Electronic spectra of linear isoelectronic species HC6H+, C6H, HC5N+ Physical Chemistry Chemical Physics. 3: 1403-1406. DOI: 10.1039/B009604K  0.587
2001 Grein F, Franz J, Hanrath M, Peyerimhoff SD. Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries Chemical Physics. 263: 55-60. DOI: 10.1016/S0301-0104(00)00343-8  0.65
2001 Schnell M, Mühlhäuser M, Peyerimhoff SD. Ab initio MRD-CI study of excited states of chloromethanol ClCH2OH and photofragmentation along C-O and C-Cl cleavage Chemical Physics Letters. 344: 519-526. DOI: 10.1016/S0009-2614(01)00817-X  0.682
2001 Schnell M, Mühlhäuser M, Froudakis GE, Peyerimhoff SD. Ab initio CCSD(T) and MRD-CI study of excited states and the electronic spectrum of linear C5 + Chemical Physics Letters. 340: 559-564. DOI: 10.1016/S0009-2614(01)00392-X  0.682
2001 Hanrath M, Peyerimhoff SD. The electronic spectrum of C5 Chemical Physics Letters. 337: 368-374. DOI: 10.1016/S0009-2614(01)00130-0  0.529
2001 Mühlhäuser M, Froudakis GE, Peyerimhoff SD. MRD-CI study of the electronic spectrum of linear C9 Chemical Physics Letters. 336: 171-176. DOI: 10.1016/S0009-2614(01)00098-7  0.553
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. ChemInform Abstract: The Chemistry of Phosphorus Suboxides. Cheminform. 32: no-no. DOI: 10.1002/chin.200112001  0.483
2001 Engels B, Soares Valentim AR, Peyerimhoff SD. Über die Chemie der Phosphorsuboxide Angewandte Chemie. 113: 393-396. DOI: 10.1002/1521-3757(20010119)113:2<393::Aid-Ange393>3.0.Co;2-7  0.496
2000 Beyer T, Nestmann BM, Peyerimhoff SD. Geometry dependence of resonance background separation within theR-matrix approach in the e-+ CF3Cl system Journal of Physics B: Atomic, Molecular and Optical Physics. 33: 4657-4672. DOI: 10.1088/0953-4075/33/21/311  0.409
2000 Mo Y, Gao J, Peyerimhoff SD. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach The Journal of Chemical Physics. 112: 5530-5538. DOI: 10.1063/1.481185  0.422
2000 Woeller M, Grimme S, Peyerimhoff SD, Danovich D, Filatov M, Shaik S. A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State The Journal of Physical Chemistry A. 104: 5366-5373. DOI: 10.1021/Jp0003398  0.698
2000 Korolkov MV, Weitzel K, Peyerimhoff SD. Spin–orbit induced predissociation dynamics of HCl+ and HBr+ ions: temporal and spectral representations International Journal of Mass Spectrometry. 201: 109-120. DOI: 10.1016/S1387-3806(00)00222-0  0.453
2000 Beyer T, Nestmann BM, Peyerimhoff SD. Study of electron polarization and correlation effects in resonant and background electron scattering off CF3Cl Chemical Physics. 255: 1-14. DOI: 10.1016/S0301-0104(00)00062-8  0.416
2000 Dimitrova Y, Peyerimhoff S. Ab initio study of structures of hydrogen-bonded nitric acid complexes Chemical Physics. 254: 125-134. DOI: 10.1016/S0301-0104(00)00024-0  0.422
2000 Filatov M, Shaik S, Woeller M, Grimme S, Peyerimhoff S. Locked alkenes with a short triplet state lifetime Chemical Physics Letters. 316: 135-140. DOI: 10.1016/S0009-2614(99)00965-3  0.495
2000 Mühlhäuser M, Froudakis GE, Hanrath M, Peyerimhoff SD. The electronic spectrum of linear and rhombic C4 Chemical Physics Letters. 324: 195-200. DOI: 10.1016/S0009-2614(00)00576-5  0.49
2000 Harvey JN, Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Computational prediction of the ISC rate for triplet norbornene Chemical Physics Letters. 322: 358-362. DOI: 10.1016/S0009-2614(00)00442-5  0.679
1999 Grutter M, Wyss M, Riaplov E, Maier JP, Peyerimhoff SD, Hanrath M. Electronic absorption spectra of linear C6, C8 and cyclic C10, C12 in neon matrices Journal of Chemical Physics. 111: 7397-7401. DOI: 10.1063/1.480062  0.411
1999 Sumathi R, Peyerimhoff SD. Pathways for HCl formation in HO+ClO reaction Physical Chemistry Chemical Physics. 1: 5429-5432. DOI: 10.1039/A906613F  0.404
1999 Grimme S, Peyerimhoff SD, Bouas-Laurent H, Desvergne J, Becker H, Sarge SM, Dreeskamp H. Calorimetric and quantum chemical studies of some photodimers of anthracenes Physical Chemistry Chemical Physics. 1: 2457-2462. DOI: 10.1039/A900965E  0.412
1999 Sumathi R, Peyerimhoff SD. Density Functional Characterization of [HClO2] Potential Energy Surface The Journal of Physical Chemistry A. 103: 7515-7521. DOI: 10.1021/Jp991390I  0.447
1999 Valentim ARS, Engels B, Peyerimhoff SD. Investigations of the Chemical Bonding in the P4O6Sm(m= 0−4) Series by Combination of Experimental and Theoretical Vibrational Analysis The Journal of Physical Chemistry A. 103: 6214-6219. DOI: 10.1021/Jp984338F  0.59
1999 Sumathi R, Peyerimhoff SD, Sengupta D. Rearrangement and Fragmentation Processes on the Potential Energy Surfaces of the (CHnS)+(n= 1−4) Systems The Journal of Physical Chemistry A. 103: 772-778. DOI: 10.1021/Jp983656B  0.447
1999 Niederalt C, Grimme S, Peyerimhoff SD, Sobanski A, Vögtle F, Lutz M, Spek AL, Van Eis MJ, De Wolf WH, Bickelhaupt F. Chiroptical properties of 12,15-dichloro[3.0]orthometacyclophane-correlations between molecular structure and circular dichroism spectra of a biphenylophane Tetrahedron Asymmetry. 10: 2153-2164. DOI: 10.1016/S0957-4166(99)00220-7  0.478
1999 Hanrath M, Peyerimhoff SD, Grein F. Theoretical studies on the electronic spectrum of linear C6 Chemical Physics. 249: 121-128. DOI: 10.1016/S0301-0104(99)00273-6  0.519
1999 Sengupta D, Sumathi R, Peyerimhoff S. Unimolecular decomposition of the isomers of [HNO2]+ and [HNO2]− systems: a DFT study Chemical Physics. 248: 147-159. DOI: 10.1016/S0301-0104(99)00227-X  0.54
1999 Zdetsis A, Engels B, Hanrath M, Peyerimhoff SD. The structure of C6Si Chemical Physics Letters. 302: 288-294. DOI: 10.1016/S0009-2614(99)00070-6  0.654
1999 Mo Y, Peyerimhoff SD. Theoretical analysis of the internal rotation in aminoborane and borylphosphine Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 101: 311-318. DOI: 10.1007/S002140050446  0.471
1998 Sarpal BK, Nestmann BM, Peyerimhoff SD. Calculated integral and differential cross sections for electron scattering by ozone Journal of Physics B: Atomic, Molecular and Optical Physics. 31: 1333-1347. DOI: 10.1088/0953-4075/31/6/018  0.429
1998 Sukumar N, Peyerimhoff SD. Non-adiabatic coupling of the 11A' and 21A' states of ozone in the vicinity of their conical intersection and construction of diabatic states Molecular Physics. 95: 61-70. DOI: 10.1080/00268979809483133  0.484
1998 FANG W, PEYERIMHOFF S. Theoretical studies on mechanisms of the insertion of boron into methane and its consequent reactions Molecular Physics. 93: 329-339. DOI: 10.1080/00268979809482217  0.235
1998 Fang W, Peyerimhoff S, Beck C, Flöthmann H, Schinke R, Suter HU, Huber JR. Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions The Journal of Chemical Physics. 109: 7137-7146. DOI: 10.1063/1.477406  0.544
1998 Mo Y, Peyerimhoff SD. Theoretical analysis of electronic delocalization Journal of Chemical Physics. 109: 1687-1697. DOI: 10.1063/1.476742  0.456
1998 Sumathi R, Peyerimhoff SD. Theoretical investigations on the reactions NH+HO2 and NH2+O2: Electronic structure calculations and kinetic analysis The Journal of Chemical Physics. 108: 5510-5521. DOI: 10.1063/1.475940  0.371
1998 Valentim ARS, Engels B, Peyerimhoff SD, Clade J, Jansen M. A Comparative Study of the Bonding Character in the P4On(n= 6−10) Series by Means of a Vibrational Analysis The Journal of Physical Chemistry A. 102: 3690-3696. DOI: 10.1021/Jp9805611  0.594
1998 Danovich D, Marian CM, Neuheuser T, Peyerimhoff SD, Shaik S. Spin−Orbit Coupling Patterns Induced by Twist and Pyramidalization Modes in C2H4:  A Quantitative Study and a Qualitative Analysis The Journal of Physical Chemistry A. 102: 5923-5936. DOI: 10.1021/Jp980391S  0.657
1998 Woeller M, Mühlhäuser M, Peyerimhoff SD, Grein F. Chemisorption of ethylene on Si5+ cluster ions. A theoretical study Chemical Physics Letters. 288: 603-608. DOI: 10.1016/S0009-2614(98)00359-5  0.584
1998 Brems V, Nestmann BM, Peyerimhoff SD. Ab initio study of the core-excited OCS molecule: assignment of the L-shell excitation spectrum Chemical Physics Letters. 287: 255-262. DOI: 10.1016/S0009-2614(98)00180-8  0.528
1998 Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Theoretical study of the radiationless decay channels of triplet state norbornene Chemical Physics Letters. 287: 601-607. DOI: 10.1016/S0009-2614(98)00179-1  0.68
1998 Valentim ARS, Engels B, Peyerimhoff SD, Tellenbach A, Strojek S, Jansen M. Study of the Geometrical Structure and the Vibrational Spectra of P4O8, P4O6S2, and P4O6Se2 Zeitschrift FüR Anorganische Und Allgemeine Chemie. 624: 642-649. DOI: 10.1002/(Sici)1521-3749(199804)624:4<642::Aid-Zaac642>3.0.Co;2-4  0.578
1997 Beyer T, Nestmann BM, Sarpal BK, Peyerimhoff SD. Anab initiostudy of low-energy electron scattering off cyclopropane Journal of Physics B: Atomic, Molecular and Optical Physics. 30: 3431-3444. DOI: 10.1088/0953-4075/30/15/016  0.484
1997 Sumathi R, Peyerimhoff SD. An ab initio molecular orbital study of the potential energy surface of the HO2+NO reaction The Journal of Chemical Physics. 107: 1872-1880. DOI: 10.1063/1.474537  0.366
1997 Pulm F, Schramm J, Hormes J, Grimme S, Peyerimhoff SD. Theoretical and experimental investigations of the electronic circular dichroism and absorption spectra of bicyclic ketones Chemical Physics. 224: 143-155. DOI: 10.1016/S0301-0104(97)00258-9  0.538
1997 Fang W, Peric M, Peyerimhoff S. Ab initio study of the potential energy surfaces for the valence and Rydberg doublet electronic states of HNF Chemical Physics. 223: 119-129. DOI: 10.1016/S0301-0104(97)00221-8  0.543
1997 Engemann C, Kohring G, Pantelouris A, Hormes J, Grimme S, Peyerimhoff S, Clade J, Frick F, Jansen M. Experimental and theoretical investigations of the X-ray absorption near edge spectra (XANES) of P4O6 and P4O6X (X  O, S, Se) Chemical Physics. 221: 189-198. DOI: 10.1016/S0301-0104(97)00160-2  0.289
1996 Sarpal BK, Pfingst K, Nestmann BM, Peyerimhoff SD. Study of electron scattering by N2O using the polyatomic R-matrix method Journal of Physics B: Atomic, Molecular and Optical Physics. 29: 1877-1877. DOI: 10.1088/0953-4075/29/9/030  0.361
1996 Sarpal BK, Pfingst K, Nestmann BM, Peyerimhoff SD. Study of electron scattering by using the polyatomicR-matrix method Journal of Physics B: Atomic, Molecular and Optical Physics. 29: 857-873. DOI: 10.1088/0953-4075/29/4/023  0.491
1996 Grimm-Bosbach T, Thümmel HT, Nesbet RK, Peyerimhoff SD. Calculation of cross sections for rovibrational excitation of by electron impact Journal of Physics B: Atomic, Molecular and Optical Physics. 29: L105-L112. DOI: 10.1088/0953-4075/29/3/004  0.504
1996 Sumathi R, Engels B, Peyerimhoff SD. A quantum chemical investigation of possible intermediates in the reaction of the amidogen and hydroperoxyl radicals The Journal of Chemical Physics. 105: 8117-8125. DOI: 10.1063/1.472666  0.648
1996 Vetter R, Zülicke L, Koch A, van Dishoeck EF, Peyerimhoff SD. Photodissociation of NH2: Two‐dimensional potential energy surfaces for the dissociation into NH and H The Journal of Chemical Physics. 104: 5558-5571. DOI: 10.1063/1.471796  0.552
1996 Frank I, Grimme S, Peyerimhoff SD. Quantum Chemical Investigations of the Thermal and Photoinduced Proton-Transfer Reactions of 2-(2‘,4‘-Dinitrobenzyl)pyridine The Journal of Physical Chemistry. 100: 16187-16194. DOI: 10.1021/Jp960923+  0.712
1996 Gemein B, Peyerimhoff SD. Radiationless Transitions between the First Excited Triplet State and the Singlet Ground State in Ethylene:  A Theoretical Study The Journal of Physical Chemistry. 100: 19257-19267. DOI: 10.1021/Jp9532632  0.572
1996 Mühlhäuser M, Engels B, Ernzerhof M, Marian CM, Peyerimhoff SD. Relative Stability of the Planar and Butterfly-like Structures of Cyclic P2O2 The Journal of Physical Chemistry. 100: 120-122. DOI: 10.1021/Jp952335M  0.607
1996 Sumathi R, Peyerimhoff S. A quantum statistical analysis of the rate constant for the HO2 + NH2 reaction Chemical Physics Letters. 263: 742-748. DOI: 10.1016/S0009-2614(96)01283-3  0.394
1996 Grimme S, Peyerimhoff S. Theoretical study of the structures and racemization barriers of [n]helicenes (n = 3–6, 8) Chemical Physics. 204: 411-417. DOI: 10.1016/0301-0104(95)00275-8  0.24
1996 Schimmelpfennig B, Peyerimhoff S. Ab initio calculation of Auger spectra for carbon monoxide Chemical Physics Letters. 253: 377-382. DOI: 10.1016/0009-2614(96)00306-5  0.56
1995 Frank I, Grimme S, Peyerimhoff SD, Sauter B, Bräuchle C. Theoretical investigation of the relation of hole‐burning properties and the electronic structure of chemisorbed dyes The Journal of Chemical Physics. 103: 219-226. DOI: 10.1063/1.469635  0.729
1995 Perić M, Thümmel H, Marian CM, Peyerimhoff SD. Ab initiostudy of the vibronic and spin–orbit coupling in theX 2Πustate of C2H+2 The Journal of Chemical Physics. 102: 7142-7149. DOI: 10.1063/1.469108  0.39
1995 Perić M, Peyerimhoff SD. Ab initio investigation of the Renner–Teller effect in the X 2Πu electronic state of C2H+2 The Journal of Chemical Physics. 102: 3685-3694. DOI: 10.1063/1.468599  0.522
1995 Huang MB, Suter HU, Engels B, Peyerimhoff SD, Lunell S. Multireference Configuration Interaction and Density Functional Study of the Azetidine Radical Cation and the Neutral Azetidin-1-yl Radical The Journal of Physical Chemistry. 99: 9724-9729. DOI: 10.1021/J100024A013  0.583
1995 Schimmelpfennig B, Nestmann B, Peyerimhoff S. Ab initio calculation of transition rates for autoionization: the Auger spectra of HF and F− Journal of Electron Spectroscopy and Related Phenomena. 74: 173-186. DOI: 10.1016/0368-2048(95)02373-9  0.505
1995 Frank I, Grimme S, von Arnin M, Peyerimhoff SD. The solvent shift in the excitation of CH2O · nH2O: An MRD-CI investigation using effective potentials for the representation of the water molecules Chemical Physics. 199: 145-153. DOI: 10.1016/0301-0104(95)00223-B  0.728
1995 Neuheuser T, Sukumar N, Peyerimhoff SD. Nonadiabatic coupling of the 1 1A″ and 2 1A″ states of ozone Chemical Physics. 194: 45-64. DOI: 10.1016/0301-0104(95)00042-M  0.508
1995 Niederalt C, Grimme S, Peyerimhoff S. Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene and phenanthrene Chemical Physics Letters. 245: 455-462. DOI: 10.1016/0009-2614(95)01012-X  0.578
1995 Krossner T, Zülicke L, Staikova M, Peyerimhoff S. Ab initio investigation of the electronic spectrum of the chloroformyl radical ClCO Chemical Physics Letters. 241: 511-515. DOI: 10.1016/0009-2614(95)00668-T  0.584
1995 Perić M, Ostojić B, Peyerimhoff SD. Ab initio calculation of the potential surfaces and the electronic transition moments for the valence and Rydberg doublet electronic states of BH2 Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 34: 241-249. DOI: 10.1007/Bf01437569  0.589
1995 Peric M, Engels B, Peyerimhoff S. Ab Initio Study of the Renner-Teller Effect in the X2Πu Electronic State of B2H+2 Journal of Molecular Spectroscopy. 171: 494-503. DOI: 10.1006/Jmsp.1995.1135  0.671
1995 Staikova M, Peyerimhoff S, Zulicke L. Ab Initio Investigation of the Hyperfine Structure in the 12Σ+ (12A′) and 12Π (12A″, 22A′) Systems of the FCO Radical Journal of Molecular Spectroscopy. 170: 356-371. DOI: 10.1006/Jmsp.1995.1077  0.575
1994 Nestmann BM, Pfingst K, Peyerimhoff SD. R-matrix calculation for electron-methane scattering cross sections Journal of Physics B: Atomic, Molecular and Optical Physics. 27: 2297-2308. DOI: 10.1088/0953-4075/27/11/023  0.452
1994 Pfingst K, Nestmann BM, Peyerimhoff SD. An R-matrix approach for electron scattering off polyatomic molecules Journal of Physics B: Atomic, Molecular and Optical Physics. 27: 2283-2296. DOI: 10.1088/0953-4075/27/11/022  0.459
1994 Koch A, Peyerimhoff S. Jahn-Teller effect in the low-lyingK-shell excited states of SiH4and their behaviour towards dissociation: anab initiostudy Molecular Physics. 83: 471-488. DOI: 10.1080/00268979400101381  0.395
1994 Froudakis G, Zdetsis A, Mühlhäuser M, Engels B, Peyerimhoff SD. A comparative ab initio study of the Si2C4, Si3C3, and Si4C2 clusters The Journal of Chemical Physics. 101: 6790-6799. DOI: 10.1063/1.468334  0.537
1994 Krossner T, Zülicke L, Vetter R, Perić M, Peyerimhoff SD. Ab initio study of the potential energy surfaces of doublet valence and Rydberg states of FCO The Journal of Chemical Physics. 101: 3973-3980. DOI: 10.1063/1.467515  0.573
1994 Frank I, Grimme S, Peyerimhoff SD. Ab Initio Study of the Isomerization of Substituted Benzenes and [6]Paracyclophanes to the Dewar Benzene Isomers Journal of the American Chemical Society. 116: 5949-5953. DOI: 10.1021/Ja00092A051  0.705
1994 Grimme S, Peyerimhoff SD. Theoretical Study of the Valence Isomerization of Anthracene and 9-tert-Butylanthracene to Their Dewar Forms in the Ground and Excited States The Journal of Physical Chemistry. 98: 12927-12932. DOI: 10.1021/j100100a019  0.439
1994 Wortmann-Saleh D, Engels B, Peyerimhoff SD. Theoretical Study of the Reaction O(3P) + C2H4 and Comparison with the 3CH2 + C2H4 Reaction The Journal of Physical Chemistry. 98: 9541-9545. DOI: 10.1021/J100089A029  0.49
1994 Peyerimhoff S. Ab initio Calculations of Absorption Coefficients of Small Carbon Hydride Molecules International Astronomical Union Colloquium. 146: 326-337. DOI: 10.1017/S0252921100021436  0.389
1994 Carnell M, Grimme S, Peyerimhoff S. Theoretical study of the circular dichroism and VUV spectra of trans-2,3-dimethyloxirane Chemical Physics. 179: 385-394. DOI: 10.1016/0301-0104(94)87015-2  0.366
1994 Koch A, Peyerimhoff S. Vibrational analysis of low-lying K-shell excited states in H2O and D20 calculated by an ab initio multireference CI method Chemical Physics. 189: 67-81. DOI: 10.1016/0301-0104(94)80008-1  0.549
1994 Carnell M, Peyerimhoff S. Ab initio investigation of the circular dichroism spectra of methylthiirane and trans-2,3-dimethylthiirane Chemical Physics. 183: 37-44. DOI: 10.1016/0301-0104(94)00055-7  0.499
1994 Sarpal BK, Pfingst K, Nestmann BM, Peyerimhoff SD. Resonances in the integral elastic scattering cross section of ozone below 20 eV Chemical Physics Letters. 230: 231-236. DOI: 10.1016/0009-2614(94)01162-1  0.41
1994 Dimitrova Y, Peyerimhoff SD. Theoretical study of the n→π* transitions in hydrogen-bonded formaldehyde complexes Chemical Physics Letters. 227: 384-389. DOI: 10.1016/0009-2614(94)00855-8  0.486
1994 Dimitrova Y, Peyerimhoff SD. Theoretical study of hydrogen-bonded formaldehyde complexes Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 32: 241-247. DOI: 10.1007/Bf01437154  0.444
1994 M�hlh�user M, Froudakis G, Zdetsis A, Engels B, Flytzanis N, Peyerimhoff SD. Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 32: 113-123. DOI: 10.1007/Bf01425931  0.628
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  0.465
1994 Staikova M, Peric M, Engels B, Peyerimhoff S. Ab Initio Investigation of the Structure of the X2A′, A2A″ (12Π) Spectral System of HCO: Investigation of the Magnetic Hyperfine Effects Journal of Molecular Spectroscopy. 166: 423-440. DOI: 10.1006/Jmsp.1994.1206  0.622
1994 Peric M, Marian C, Peyerimhoff S. Ab Initio Investigation of the Structure of the X2A′, A2A″(12Π) Spectral System of HCO: Theoretical Treatment of the Vibronic and Spin-Orbit-Coupling Journal of Molecular Spectroscopy. 166: 406-422. DOI: 10.1006/Jmsp.1994.1205  0.458
1994 Peyerimhoff SD. Theoretische Chemie: Hilfe bei der Modellbildung oder Alternative zu Experimenten Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 98: 1380-1388. DOI: 10.1002/bbpc.19940981106  0.197
1994 Mühlhäuser M, Engels B, Marian CM, Peyerimhoff SD, Bruna PJ, Jansen M. The Influence of Charge Distribution on Bond Lengths in the P4O6 Framework in Compounds of the Type P4O6X Angewandte Chemie International Edition in English. 33: 563-565. DOI: 10.1002/Anie.199405631  0.523
1994 Mühlhäuser M, Engels B, Marian CM, Peyerimhoff SD, Bruna PJ, Jansen M. Einfluß der Ladungsverteilung auf die Bindungslängen im P4O6-Gerüst von Verbindungen des Typs P4O6X Angewandte Chemie. 106: 578-581. DOI: 10.1002/Ange.19941060509  0.497
1993 Thummel HT, Nesbet RK, Peyerimhoff SD. Near-threshold rovibrational excitation of HF by electron impact Journal of Physics B: Atomic, Molecular and Optical Physics. 26: 1233-1251. DOI: 10.1088/0953-4075/26/6/021  0.487
1993 Staikova M, Engels B, Perić M, Peyerimhoff S. Ab initiocalculations of the vibronically averaged hyperfine coupling constants in the 12Πu(X2B1, A2A1) state of the water cation Molecular Physics. 80: 1485-1497. DOI: 10.1080/00268979300103161  0.676
1993 Daskalopoulou M, Peyerimhoff SD. Theoretical study of the triplet states in Ar2+2 Molecular Physics. 79: 985-994. DOI: 10.1080/00268979300101771  0.556
1993 Perić M, Peyerimhoff S. Ab initio CI investigation of the electronic spectrum of BF2 Molecular Physics. 78: 877-892. DOI: 10.1080/00268979300100591  0.558
1993 Perić M, Peyerimhoff S. Ab initio CI investigation of the electronic spectrum of BF2 Molecular Physics. 78: 855-875. DOI: 10.1080/00268979300100581  0.564
1993 Lorenzen‐Schmidt H, Perić M, Peyerimhoff SD. Ab initio calculation of the potential surfaces and the electronic transition moments for the valence and Rydberg doublet electronic states of HCO The Journal of Chemical Physics. 98: 525-533. DOI: 10.1063/1.464647  0.462
1993 Perić M, Peyerimhoff SD. Ab initio investigation of the vibronic structure of the 3p 2Π (Rydberg) state of HCO and DCO The Journal of Chemical Physics. 98: 3587-3591. DOI: 10.1063/1.464035  0.566
1993 Dimitrova Y, Peyerimhoff SD. Theoretical study of hydrogen-bonded formaldehyde-water complexes The Journal of Physical Chemistry. 97: 12731-12736. DOI: 10.1021/J100151A017  0.442
1993 Banichevich A, Peyerimhoff SD, Grein F. Potential energy surfaces of ozone in its ground state and in the lowest-lying eight excited states Chemical Physics. 178: 155-188. DOI: 10.1016/0301-0104(93)85059-H  0.684
1993 Koch A, Peyerimhoff S. Multireference configuration interaction calculations of the vertical K-shell excitation spectrum of di-fluoro-silane Chemical Physics. 172: 21-32. DOI: 10.1016/0301-0104(93)80103-G  0.547
1993 Banichevich A, Peyerimhoff SD. Theoretical study of the ground and excited states of ozone in its symmetric nuclear arrangement Chemical Physics. 174: 93-109. DOI: 10.1016/0301-0104(93)80054-D  0.419
1993 Perić M, Peyerimhoff SD. Valence—Rydberg mixing in the excited doublet states of HCO: potential surfaces for HCO separation Journal of Molecular Structure. 297: 347-359. DOI: 10.1016/0022-2860(93)80189-3  0.56
1993 Metropoulos A, Engels B, Peyerimhoff SD. The chemi-ionization reaction O+CH→HCO++e−. Collinear OCH approach Chemical Physics Letters. 204: 333-338. DOI: 10.1016/0009-2614(93)90018-V  0.56
1993 Mühlhäuser M, Froudakis G, Zdetsis A, Peyerimhoff SD. Importance of multicenter bonding in the structure of Si3C3 Chemical Physics Letters. 204: 617-623. DOI: 10.1016/0009-2614(93)89214-3  0.498
1993 von Arnim M, Peyerimhoff SD. Effective potentials for spectator groups in molecular systems. Transition energies and transition moments Chemical Physics Letters. 210: 488-494. DOI: 10.1016/0009-2614(93)87058-B  0.476
1993 Ernzerhof M, Marian C, Peyerimhoff S. Energy derivative versus expectation value approach: the dipole moment of CO Chemical Physics Letters. 204: 59-64. DOI: 10.1016/0009-2614(93)85605-N  0.502
1993 Carnell M, Peyerimhoff S. Assignment of the vacuum-ultraviolet spectrum of ethylene sulphide Chemical Physics Letters. 212: 654-658. DOI: 10.1016/0009-2614(93)85500-N  0.478
1993 Grimme S, Peyerimhoff S, Bartram S, Vögtle F, Breest A, Hormes J. Experimental and theoretical study of the circular dichroism spectra of oxa- and thia- [2.2] metacyclophane Chemical Physics Letters. 213: 32-40. DOI: 10.1016/0009-2614(93)85414-J  0.527
1993 Arnim M, Peyerimhoff SD. Ab initio study of the stability of [n]paracyclophanes and their Dewar benzene-type isomers Theoretica Chimica Acta. 85: 43-59. DOI: 10.1007/Bf01374576  0.553
1993 Arnim M, Peyerimhoff SD. Effective potentials for spectator groups in molecular systems I. Potential curves and binding energies Theoretica Chimica Acta. 87: 41-57. DOI: 10.1007/Bf01113528  0.472
1993 Ischtwan J, Peyerimhoff SD. General algebraic expressions of totally symmetric potential functions for AXn (n = 3,4) molecules International Journal of Quantum Chemistry. 45: 471-484. DOI: 10.1002/Qua.560450505  0.4
1992 Pfingst K, Thummel HT, Peyerimhoff SD. Near-threshold rotational excitation in electron scattering by the HCl molecule Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 2107-2119. DOI: 10.1088/0953-4075/25/9/016  0.445
1992 Pless V, Nestmann BM, Krumbach V, Peyerimhoff SD. An ab initio study of resonant low-energy electron scattering by HCl Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 2089-2105. DOI: 10.1088/0953-4075/25/9/015  0.543
1992 Schimmelpfennig B, Nestmann B, Peyerimhoff SD. Ab initio calculation of partial linewidths in the Auger decay of K-shell excited HCl Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 1217-1231. DOI: 10.1088/0953-4075/25/6/013  0.522
1992 Pless V, Nestmann BM, Peyerimhoff SD. Vibrational excitation and dissociative attachment in low-energy scattering from diatomic molecules Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 4649-4659. DOI: 10.1088/0953-4075/25/21/028  0.492
1992 Thummel HT, Nesbet RK, Peyerimhoff SD. Near-threshold rotational excitation in electron-polar-molecule scattering Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 4553-4579. DOI: 10.1088/0953-4075/25/21/021  0.453
1992 Hippe D, Peyerimhoff S. Theoretical spectroscopy of copper monoxide Molecular Physics. 76: 293-318. DOI: 10.1080/00268979200101341  0.254
1992 Banichevich A, Klotz R, Peyerimhoff S. Predissociation of the ions HBr+and DBr+ Molecular Physics. 75: 173-188. DOI: 10.1080/00268979200100131  0.518
1992 Engels B, Perić M, Reuter W, Peyerimhoff SD, Grein F. Study of the hyperfine coupling constants (14N and 1H) of the NH2 molecules in the X 2B1 ground state and the A 2A1 excited state The Journal of Chemical Physics. 96: 4526-4535. DOI: 10.1063/1.462814  0.758
1992 Banichevich A, Peyerimhoff SD, Beswick JA, Atabek O. Dynamics of ozone photoabsorption: A theoretical study of the Chappuis band The Journal of Chemical Physics. 96: 6580-6590. DOI: 10.1063/1.462597  0.541
1992 Hippe D, Peyerimhoff SD. Spin–orbit coupling in the copper monoxide molecule The Journal of Chemical Physics. 96: 3503-3509. DOI: 10.1063/1.461904  0.248
1992 Reuter W, Engels B, Peyerimhoff SD. Reaction of singlet and triplet methylene with ethene. A multireference configuration interaction study The Journal of Physical Chemistry. 96: 6221-6232. DOI: 10.1021/J100194A026  0.658
1992 Reuter W, Peyerimhoff SD. Ab initio study of the vibrational structure of the X 2A1 and A 2B1 electronic states of CH+2 Chemical Physics. 160: 11-24. DOI: 10.1016/0301-0104(92)87087-P  0.527
1992 Koch A, Nestmann B, Peyerimhoff S. Application of the (Z + 1)-core analogy model to tetrahedral compounds of first- and second-row elements Chemical Physics. 161: 169-187. DOI: 10.1016/0301-0104(92)80185-X  0.513
1992 Vetter R, Reuter W, Peyerimhoff S. Theoretical spectroscopy of difluoromethylene in the visible and ultraviolet region Chemical Physics. 161: 379-392. DOI: 10.1016/0301-0104(92)80154-N  0.559
1992 Koch A, Peyerimhoff S. Assignment of some prominent features in the experimental K-shell excitation spectrum of methane by means of CI calculations Chemical Physics Letters. 195: 104-108. DOI: 10.1016/0009-2614(92)85917-Y  0.555
1992 Krossner T, Vetter R, Zülicke L, Peyerimhoff S. MRD-CI study of the electronic spectrum of the fluoroformyl radical FCO Chemical Physics Letters. 193: 236-242. DOI: 10.1016/0009-2614(92)85661-S  0.596
1992 Banichevich A, Peyerimhoff SD, Grein F. Quintet electronic states in the spectroscopy of ozone Chemical Physics Letters. 195: 459-468. DOI: 10.1016/0009-2614(92)85545-L  0.659
1992 Koch A, Peyerimhoff SD. Ab-initio-calculations of low-lying verticalK-shell excitations in silane and mono-fluoro-silane Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 23: 239-248. DOI: 10.1007/Bf01437401  0.553
1992 Perić M, Peyerimhoff SD, Buenker RJ. Analysis and predictions of the vibronic spectrum of the ethynyl radical C2H by ab initio methods Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 24: 177-198. DOI: 10.1007/Bf01426704  0.551
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  0.695
1992 Neuheuser T, Arnim M, Peyerimhoff SD. Localized molecular orbitals in CI calculations of organic molecules Theoretica Chimica Acta. 83: 123-139. DOI: 10.1007/Bf01113246  0.458
1992 Ernzerhof M, Marian CM, Peyerimhoff SD. On the calculation of first-order properties: Expectation value versus energy derivative approach International Journal of Quantum Chemistry. 43: 659-668. DOI: 10.1002/Qua.560430505  0.452
1992 Sannigrahi AB, Peyerimhoff SD. Theoretical prediction of ionization potential, electron affinity, and electronic spectrum of the S2N radical International Journal of Quantum Chemistry. 41: 413-419. DOI: 10.1002/Qua.560410304  0.536
1991 Nestmann BM, Nesbet RK, Peyerimhoff SD. A concept for improving the efficiency of R-matrix calculations for electron-molecule scattering Journal of Physics B: Atomic, Molecular and Optical Physics. 24: 5133-5149. DOI: 10.1088/0953-4075/24/24/012  0.469
1991 Svensson A, Hughes EA, Banichevich A, Peyerimhoff SD, Hess BA. Angular distribution of positive photofragments following dissociative double ionization in the hbr molecule Journal of Physics B: Atomic, Molecular and Optical Physics. 24: 2997-3008. DOI: 10.1088/0953-4075/24/13/014  0.526
1991 Reuter W, Perić M, Peyerimhoff SD. Ab initiostudy of the vibronic structure for the X2B1and A2A1electronic states of H2O+ Molecular Physics. 74: 569-589. DOI: 10.1080/00268979100102431  0.513
1991 van Hemert MC, Peyerimhoff SD. Resonances and bound rovibrational levels in the interacting X, A, C, and D states of HeH, HeD, 3HeH, and 3HeD The Journal of Chemical Physics. 94: 4369-4383. DOI: 10.1063/1.460624  0.541
1991 Bruna PJ, Peyerimhoff SD. An initio study of the cyclic, bridge-bonded and terminal-bonded isomers of P4S Chemical Physics. 149: 325-331. DOI: 10.1016/0301-0104(91)90032-O  0.442
1991 Meier U, Peyerimhoff SD, Grein F. Ab initio MRD-CI study of GaAs-, GaAs2(±), Ga2As2(±) and As4 clusters Chemical Physics. 150: 331-351. DOI: 10.1016/0301-0104(91)87107-7  0.625
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  0.706
1991 Perić M, Engels B, Peyerimhoff SD. Ab initio investigation of the vibronic structure of the C2H spectrum: Computation of the vibronically averaged values for the hyperfine coupling constants Journal of Molecular Spectroscopy. 150: 70-85. DOI: 10.1016/0022-2852(91)90194-F  0.646
1991 Perić M, Engels B, Peyerimhoff SD. Ab initio investigation of the vibronic structure of the C2H spectrum: Calculation of the hyperfine coupling constants for the three lowest-lying electronic states Journal of Molecular Spectroscopy. 150: 56-69. DOI: 10.1016/0022-2852(91)90193-E  0.692
1991 Perić M, Reuter W, Peyerimhoff SD. Ab initio investigation of the vibronic structure in the C2H spectrum: Spin-orbit splitting of the vibronic levels Journal of Molecular Spectroscopy. 148: 201-212. DOI: 10.1016/0022-2852(91)90047-E  0.497
1991 Perić M, Peyerimhoff SD, Buenker RJ. Ab initio investigation of the vibronic structure in the C2H spectrum: Calculation of vibronic energies and wavefunctions for various isotopomers Journal of Molecular Spectroscopy. 148: 180-200. DOI: 10.1016/0022-2852(91)90046-D  0.537
1991 Bündgen P, Engels B, Peyerimhoff SD. An MRD-CI study of low-lying electronic states in CaF Chemical Physics Letters. 176: 407-412. DOI: 10.1016/0009-2614(91)90228-2  0.678
1991 Gemein B, Peyerimhoff SD. Theoretical study of the vibronic interactions in the ground and first excited a3Π and a'3Σ+ states of the CO molecule Chemical Physics Letters. 184: 45-52. DOI: 10.1016/0009-2614(91)87162-5  0.521
1991 Carnell M, Peyerimhoff S, Breest A, Gödderz K, Ochmann P, Hormes J. Experimental and quantum-theoretical investigation of the circular dichroism spectrum of R-methyloxirane Chemical Physics Letters. 180: 477-481. DOI: 10.1016/0009-2614(91)85153-N  0.444
1991 Bruna PJ, Mühlhäuser M, Peyerimhoff SD. Relative stabilities of the asymmetric OPOP, symmetric OPPO and cyclic conformations of P2O2 Chemical Physics Letters. 180: 606-612. DOI: 10.1016/0009-2614(91)85018-R  0.515
1991 Frick F, Jansen M, Bruna PJ, Peyerimhoff SD. Notiz/Note P4O7 und P4O6S, Vergleich der Molekül- und Kristallstrukturen Chemische Berichte. 124: 1711-1714. DOI: 10.1002/Cber.19911240807  0.383
1990 Nestmann BM, Krumbach V, Peyerimhoff SD. Numerical approach to energy-dependent complex-potential surfaces of metastable negative molecular ions. Physical Review. A. 42: 5406-5413. PMID 9904675 DOI: 10.1103/Physreva.42.5406  0.512
1990 Nestmann BM, Peyerimhoff SD. Optimized Gaussian basis sets for representation of continuum wavefunctions Journal of Physics B: Atomic, Molecular and Optical Physics. 23: L773-L777. DOI: 10.1088/0953-4075/23/22/007  0.416
1990 Perić M, Peyerimhoff SD, Buenker RJ. Ab Initio Investigation Of The Vibronic Structure Of The C2H Spectrum. Iii, Calculation Of Vibronic Energies And Transition Probabilities In The X2Sig Ma +, A2Pi System Molecular Physics. 71: 693-719. DOI: 10.1080/00268979000102071  0.476
1990 Perić M, Peyerimhoff SD, Buenker RJ. Ab initioinvestigation of the vibronic structure of the C2H spectrum Molecular Physics. 71: 693-719. DOI: 10.1080/00268979000102061  0.559
1990 Perić M, Buenker RJ, Peyerimhoff SD. Ab initioinvestigation of the vibronic structure of the C2H spectrum Molecular Physics. 71: 673-691. DOI: 10.1080/00268979000102061  0.299
1990 Karna SP, Grein F, Engels B, Peyerimhoff SD. Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of 35Cl2 - Molecular Physics. 69: 549-557. DOI: 10.1080/00268979000100391  0.746
1990 Anglada J, Bruna PJ, Peyerimhoff SD. Theoretical investigation of the low-lying electronic states of TiH Molecular Physics. 69: 281-303. DOI: 10.1080/00268979000100191  0.557
1990 Gemein B, de Vivie R, Peyerimhoff SD. Ab initio study of the three lowest states X 2∑+, 2Π1/2, 2Π3/2, and B 2∑+ of the HeNe+ ion: Potential energy curves, Λ doubling, and predissociation rates of the rotational levels in the 2Π1/2 (v=0) state The Journal of Chemical Physics. 93: 1165-1175. DOI: 10.1063/1.459180  0.557
1990 Sannigrahi AB, Peyerimhoff SD. Extended Gaussian basis sets for iodine and their preliminary applications in ab initio configuration interaction calculations The Journal of Chemical Physics. 93: 2956-2957. DOI: 10.1063/1.458880  0.399
1990 de Vivie‐Riedle R, van Hemert MC, Peyerimhoff SD. Theoretical spectroscopy of the NO radical. III. Λ doubling and predissociation in the C 2Π state The Journal of Chemical Physics. 92: 3613-3618. DOI: 10.1063/1.458577  0.543
1990 Engels B, Peyerimhoff SD, Skell PS. Theoretical study of the potential energy surface governing the stereochemistry in chloroethyl radical reactions The Journal of Physical Chemistry. 94: 1267-1275. DOI: 10.1021/J100367A013  0.593
1990 Sannigrahi A, Peyerimhoff S. Ab initio MRD-CI calculations of the electronic structure and hydrogen-bond energy of ClHBr− Journal of Molecular Structure: Theochem. 209: 15-22. DOI: 10.1016/0166-1280(90)85041-K  0.517
1990 Funken K, Engels B, Peyerimhoff SD, Grein F. Study of the hyperfine coupling constants of the molecules NH2, NHD and ND2 Chemical Physics Letters. 172: 180-186. DOI: 10.1016/0009-2614(90)87294-2  0.723
1990 Gemein B, Peyerimhoff SD. Ab initio study of the HeAr+ ion: potential energy curves for the lowest states, spin-orbit coupling and predissociation rates Chemical Physics Letters. 173: 7-14. DOI: 10.1016/0009-2614(90)85294-M  0.558
1990 Banichevich A, Peyerimhoff SD, Grein F. Ab initio potential surfaces for ozone dissociation in its ground and various electronically excited states Chemical Physics Letters. 173: 1-6. DOI: 10.1016/0009-2614(90)85293-L  0.681
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  0.699
1990 Sannigrahi A, Peyerimhoff S. Ab initio study of the electronic structure and spectrum of the S2N− ion Chemical Physics Letters. 175: 279-281. DOI: 10.1016/0009-2614(90)80110-Y  0.542
1990 Meier U, Peyerimhoff SD, Grein F. Ab initio MRD-CI study of neutral and charged Ga2, Ga3 and Ga4 clusters and comparison with corresponding boron and aluminum clusters Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 17: 209-224. DOI: 10.1007/Bf01437901  0.595
1990 Daskalopoulou M, B�hmer H-, Peyerimhoff SD. Multi-reference configuration interaction calculations on the systems Xe 2 + and Xe 3 + Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 15: 161-169. DOI: 10.1007/Bf01437010  0.555
1990 ENGELS B, PEYERIMHOFF SD, SKELL PS. ChemInform Abstract: Theoretical Study of the Potential Energy Surface Governing the Stereochemistry in ClC2H4 Reactions. Cheminform. 21. DOI: 10.1002/chin.199023119  0.523
1989 Krumbach V, Nestmann BM, Peyerimhoff SD. The2Πgshape resonance of the electron-acetylene scattering system: an ab initio treatment Journal of Physics B: Atomic, Molecular and Optical Physics. 22: 4001-4019. DOI: 10.1088/0953-4075/22/24/008  0.46
1989 Engels B, Peyerimhoff SD. The hyperfine coupling constants of theX3∑-states of NH Molecular Physics. 67: 583-600. DOI: 10.1080/00268978900101301  0.641
1989 Anglada J, Bruna PJ, Peyerimhoff SD. The electronic spectrum of ScH Molecular Physics. 66: 541-563. DOI: 10.1080/00268978900100321  0.571
1989 Vazquez GJ, Buenker RJ, Peyerimhoff SD. Multireference singles and doubles configuration interaction study of the photoelectron spectrum of HO−2 The Journal of Chemical Physics. 90: 7229-7238. DOI: 10.1063/1.456252  0.579
1989 de Vivie R, Peyerimhoff SD. Theoretical spectroscopy of the NO radical. II. Λ doubling in the ground X 2Π state and spin–orbit effects in the excited Π states The Journal of Chemical Physics. 90: 3660-3670. DOI: 10.1063/1.455823  0.557
1989 Engels B, Peyerimhoff SD. Theoretical study of FC2H4 The Journal of Physical Chemistry. 93: 4462-4470. DOI: 10.1021/J100348A017  0.564
1989 Meier U, Peyerimhoff SD, Bruna PJ, Karna SP, Grein F. MRD CI study on the low-lying states of AlP Chemical Physics. 130: 31-44. DOI: 10.1016/0301-0104(89)87034-X  0.707
1989 Thümmel H, Klotz R, Peyerimhoff SD. Study of the a 3Π and X 1Σ+ states of the MgO molecule: Spin-forbidden transitions and breakdown of the Born-Oppenheimer approximation Chemical Physics. 135: 229-245. DOI: 10.1016/0301-0104(89)87023-5  0.385
1989 Thümmel H, Klotz R, Peyerimhoff SD. The electronic structure of the MgO molecule in ground and excited states Chemical Physics. 129: 417-430. DOI: 10.1016/0301-0104(89)85011-6  0.559
1989 Vazquez GJ, Buenker RJ, Peyerimhoff SD. MRD CI study of the electron affinity of HO2 and the photodetachment energy of HO2− Chemical Physics. 129: 405-415. DOI: 10.1016/0301-0104(89)85010-4  0.607
1989 Meier U, Peyerimhoff SD, Bruna PJ, Grein F. The GaAs and GaAs+ radicals. An ab initio MRD-Cl study Journal of Molecular Spectroscopy. 134: 259-280. DOI: 10.1016/0022-2852(89)90313-5  0.692
1989 Carnell M, Peyerimhoff S. The a 3Δ versus 2 3Π state of the cesium hydride molecule Chemical Physics Letters. 154: 484-486. DOI: 10.1016/0009-2614(89)87136-2  0.584
1989 Sannigrahi A, Peyerimhoff S. Ab initio MRD CI study of the FHBr− ion Chemical Physics Letters. 164: 348-352. DOI: 10.1016/0009-2614(89)85218-2  0.515
1989 B�hmer HU, Peyerimhoff SD. Stability and structure of singly-charged argon clusters Ar n + ,n=3?27. A Monte-Carlo simulation Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 11: 239-248. DOI: 10.1007/Bf01438010  0.405
1989 Engels B, Peyerimhoff SD. Study of orbital transformation in configuration interaction calculations of hyperfine coupling in nitrogen and the CH molecule European Physical Journal D. 13: 335-343. DOI: 10.1007/Bf01398900  0.637
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  0.742
1989 Thümmel H, Perić M, Peyerimhoff SD, Buenker RJ. Ab initio calculation of the potential surfaces for low-lying valence electronic states of the C2H radical Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 13: 307-316. DOI: 10.1007/Bf01398898  0.536
1989 Karna SP, Grein F, Engels B, Peyerimhoff SD. The hyperfine coupling constants of19F?2: An ab initioMRD-CI basis set study International Journal of Quantum Chemistry. 36: 255-263. DOI: 10.1002/Qua.560360309  0.682
1989 SANNIGRAHI AB, PEYERIMHOFF SD. ChemInform Abstract: Ab initio MRD-CI Calculations of the Ground State Spectroscopic Constants of HBr. Cheminform. 20. DOI: 10.1002/chin.198910002  0.504
1988 Engels B, Peyerimhoff SD. Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen Journal of Physics B: Atomic, Molecular and Optical Physics. 21: 3459-3471. DOI: 10.1088/0953-4075/21/21/007  0.623
1988 Perić M, Buenker R, Peyerimhoff S. Ab initioCI study of the vibrational structure of the 11Σ−(11A″)←Xand 11Δ (21A′, 21A″)←Xelectronic transitions in HCN and DCN Molecular Physics. 64: 843-864. DOI: 10.1080/00268978800100583  0.528
1988 de Vivie R, Marian CM, Peyerimhoff SD. A general procedure for the theoretical study of the Λ-doubling Molecular Physics. 63: 3-26. DOI: 10.1080/00268978800100021  0.512
1988 de Vivie R, Peyerimhoff SD. Theoretical spectroscopy of the NO radical. I. Potential curves and lifetimes of excited states The Journal of Chemical Physics. 89: 3028-3043. DOI: 10.1063/1.454958  0.566
1988 Sannigrahi AB, Peyerimhoff SD. Ab initio MRD‐Cl calculation of the electron affinity of bromine The Journal of Chemical Physics. 88: 7249-7251. DOI: 10.1063/1.454331  0.428
1988 Darvesh KV, Boyd RJ, Peyerimhoff SD. Electronically excited states of chlorine monofluoride: A multi-reference configuration interaction study Chemical Physics. 121: 361-369. DOI: 10.1016/0301-0104(88)87241-0  0.429
1988 Banichevich A, Peyerimhoff SD, Van Hemert MC, Fournier PG. Potential curves and predissociation rates for the species HCl2+ and DCl2+ Chemical Physics. 121: 351-359. DOI: 10.1016/0301-0104(88)87240-9  0.234
1988 Share PE, Kompa KL, Peyerimhoff SD, Van Hemert MC. An MRD CI investigation of the photochemical isomerization of cyclohexadiene to hexatriene Chemical Physics. 120: 411-419. DOI: 10.1016/0301-0104(88)87227-6  0.553
1988 Sannigrahi A, Peyerimhoff S. Ab initio CI study of the hydrogen bibromide ion Journal of Molecular Structure: Theochem. 165: 55-63. DOI: 10.1016/0166-1280(88)87006-4  0.487
1988 Sannigrahi A, Peyerimhoff S. Ab initio MRD-CI calculations of the ground state spectroscopic constants of HBr Journal of Molecular Structure: Theochem. 181: 179-184. DOI: 10.1016/0166-1280(88)80038-1  0.473
1988 Sannigrahi A, Peyerimhoff S. Ab initio CI study of the electronic structure and spectrum of the dibromide ion Chemical Physics Letters. 148: 197-201. DOI: 10.1016/0009-2614(88)80298-7  0.595
1988 Engels B, Peyerimhoff SD, Karna SP, Grein F. The hyperfine coupling constants of the five lowest states of CH: An ab initio MRDCI study Chemical Physics Letters. 152: 397-401. DOI: 10.1016/0009-2614(88)80113-1  0.744
1988 B�hmer H-, Peyerimhoff SD. Stability and structure of singly-charged xenon-argon clusters [Xe1Arn?1]+,n=3?27 Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 8: 91-101. DOI: 10.1007/Bf01384528  0.396
1988 SANNIGRAHI AB, PEYERIMHOFF SD. ChemInform Abstract: An initio CI Study of the Hydrogen Bibromide Ion Cheminform. 19. DOI: 10.1002/chin.198826002  0.304
1987 Fournier PG, Mousselmal M, Peyerimhoff SD, Banichevich A, Adam MY, Morgan TJ. Theoretical and experimental studies of the doubly charged ion HCl2+ Physical Review. A. 36: 2594-2602. PMID 9899165  0.25
1987 Matsushita T, Marian CM, Klotz R, Peyerimhoff SD. Potential-energy curves, zero-field splittings, and radiative lifetimes for low-lying states of AsH Canadian Journal of Physics. 65: 155-164. DOI: 10.1139/P87-026  0.55
1987 Bruna PJ, Krumbach V, Peyerimhoff SD. Vertical Electronic Spectra of the Isovalent Molecules H2CNH, H2SiNH, H2CPH and H2SiPH on the Basis of MRD-CI Calculations Phosphorus and Sulfur and the Related Elements. 30: 698-698. DOI: 10.1080/03086648708079192  0.447
1987 Matsushita T, Klotz R, Marian CM, Peyerimhoff SD. Ab initiocalculations of the radiative lifetime of thea1Δ andb1Σ+states in the SeO molecule Molecular Physics. 62: 1385-1402. DOI: 10.1080/00268978700103041  0.541
1987 Perić M, Peyerimhoff SD, Buenker RJ. Theoretical study of the U.V. spectrum of acetylene Molecular Physics. 62: 1339-1356. DOI: 10.1080/00268978700103011  0.37
1987 Perić M, Buenker R, Peyerimhoff S. Theoretical study of the vibronic structure of the 11Π ←X1Σ+electronic transition in HCN and DCN Molecular Physics. 62: 1323-1338. DOI: 10.1080/00268978700103001  0.51
1987 Engels B, Peyerimhoff SD, Davidson E. Calculation of hyperfine coupling constants Molecular Physics. 62: 109-127. DOI: 10.1080/00268978700102091  0.63
1987 Grein F, Peyerimhoff SD. Theoretical studies on excited states of Ne2. II. Potential curves for states dissociating to Ne+Ne*(3s) with semiempirical spin–orbit interaction, and comparison with spectroscopic results The Journal of Chemical Physics. 87: 4684-4692. DOI: 10.1063/1.452831  0.421
1987 de Vivie R, Marian CM, Peyerimhoff SD. Spin-forbidden transitions in the presence of an intersystem crossing: application to the b1Σ+ state in OH+ Chemical Physics. 112: 349-361. DOI: 10.1016/0301-0104(87)85103-0  0.338
1987 Stärk D, Peyerimhoff SD. Optimized Gaussian basis sets for excited states of Ar, Ar+ and He Journal of Molecular Structure: Theochem. 150: 203-214. DOI: 10.1016/0166-1280(87)85018-2  0.467
1987 Sannigrahi A, Peyerimhoff S. An ab initio CI study of the electronic structure and spectrum of the trichloride ion Chemical Physics Letters. 141: 49-52. DOI: 10.1016/0009-2614(87)80090-8  0.586
1987 Perić M, Dohmann H, Peyerimhoff SD, Buenker RJ. Potential surfaces for valence-type singlet electronic states of the HCN molecule Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 5: 65-75. DOI: 10.1007/Bf01436576  0.557
1987 Grein F, Peyerimhoff SD, Klotz R. Theoretical studies on excited states of Ne2 - III. Ab initio spin-orbit studies at large separations for states dissociating to Ne + Ne (3 s) Theoretica Chimica Acta. 72: 403-409. DOI: 10.1007/Bf01192232  0.663
1987 VOEGTLE F, SAITMACHER K, PEYERIMHOFF S, HIPPE D, PUFF H, BUELLESBACH P. ChemInform Abstract: Biphenylenes with Strongly Distorted Trapezoidal Four-Membered Ring. Cheminform. 18. DOI: 10.1002/chin.198735160  0.239
1987 Vögtle F, Saitmacher K, Peyerimhoff S, Hippe D, Puff H, Büllesbach P. Biphenylenes with Strongly Distorted Trapezoidal Four‐Membered Ring Angewandte Chemie International Edition in English. 26: 470-471. DOI: 10.1002/Anie.198704701  0.367
1987 Vögtle F, Saitmacher K, Peyerimhoff S, Hippe D, Puff H, Büllesbach P. Biphenylene mit stark trapezförmig verzerrtem Vierring Angewandte Chemie. 99: 459-460. DOI: 10.1002/Ange.19870990511  0.374
1986 Fournier PG, Fournier J, Salama F, Stärk D, Peyerimhoff SD, Eland JH. Theoretical and experimental studies of the electronic states of the diatomic cation Cl2 2+ Physical Review. A. 34: 1657-1666. PMID 9897444 DOI: 10.1103/Physreva.34.1657  0.517
1986 Perić M, Buenker RJ, Peyerimhoff SD. Use of trigonometric series for solution of the Schrödinger equation for bending vibrations in triatomic molecules Molecular Physics. 59: 1283-1303. DOI: 10.1080/00268978600102741  0.528
1986 Stärk D, Peyerimhoff SD. MRD-CI-study of the positive molecular ions ArHe+and ArHe2+ Molecular Physics. 59: 1241-1258. DOI: 10.1080/00268978600102701  0.53
1986 Vazquez GJ, Buenker RJ, Peyerimhoff SD. The electronic structure of HO2+ Molecular Physics. 59: 291-316. DOI: 10.1080/00268978600102081  0.595
1986 Klotz R, Peyerimhoff SD. Theoretical study of the intensity of the spin- or dipole forbidden transitions between the c 1∑- u , A′ 3Δ u , A 3∑+ u and X 3∑- g , a 1Δ g , b 1∑+ g states in O2 Molecular Physics. 57: 573-594. DOI: 10.1080/00268978600100421  0.475
1986 Chabalowski CF, Buenker RJ, Peyerimhoff SD. Ab initio study of the locations and intensities of the lowest‐lying electronic transitions of the C3 and C2O molecules The Journal of Chemical Physics. 84: 268-274. DOI: 10.1063/1.450180  0.574
1986 Bettendorff M, Klotz R, Peyerimhoff SD. Electronic structure of the radicals NF and NCl. III. The radiative lifetimes of the b1Σ+ and a1Δ states Chemical Physics. 110: 315-327. DOI: 10.1016/0301-0104(86)87088-4  0.367
1986 Van Hemert MC, Dohmann H, Peyerimhoff SD. Theoretical study of radiative and predissociative processes in ArH and ArD Chemical Physics. 110: 55-66. DOI: 10.1016/0301-0104(86)85144-8  0.253
1986 Bettendorff M, Peyerimhoff SD. Electronic structure of the radicals NF and NCI. II. Potential energy curves for NCI Chemical Physics. 104: 29-39. DOI: 10.1016/0301-0104(85)80109-9  0.543
1986 Petrongolo C, Peyerimhoff SD. Configuration interaction study of the lowest π and σ states in the succinimidyl radical Journal of Molecular Structure: Theochem. 138: 69-76. DOI: 10.1016/0166-1280(86)87008-7  0.577
1986 Engels B, Peyerimhoff SD. Theoretical study of the bridging in β-halo ethyl Journal of Molecular Structure: Theochem. 138: 59-68. DOI: 10.1016/0166-1280(86)87007-5  0.641
1986 B�hmer HU, Peyerimhoff SD. MRD-CI calculations for the ground state potential energy surface of Ar 3 + Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 4: 195-205. DOI: 10.1007/Bf01437358  0.51
1986 Sannigrahi AB, Peyerimhoff SD. Ab initio scf and Ci study of the electronic structure of the trichlorine radical International Journal of Quantum Chemistry. 30: 413-420. DOI: 10.1002/Qua.560300307  0.569
1986 Peyerimhoff SD. R. A. Poirier, R. E. Kari, and I. G. Csizmadia: Handbook of Gaussian Basis Sets, Verlag Elsevier, Amsterdam, Oxford, New York, Tokyo 1985. 674 Seiten, Preis: Dfl. 395,-. Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 90: 177-178. DOI: 10.1002/bbpc.19860900221  0.21
1985 Bruna PJ, Krumbach V, Peyerimhoff SD. Vertical electronic spectra of the isovalent molecules H2CNH, H2SiNH, H2CPH, and H2SiPH on the basis of MRD-CI calculations Canadian Journal of Chemistry. 63: 1594-1608. DOI: 10.1139/v85-270  0.489
1985 Nestmann B, Peyerimhoff SD. Calculation of the discrete component of resonance states in negative ions by variation of nuclear charges Journal of Physics B: Atomic and Molecular Physics. 18: 615-626. DOI: 10.1088/0022-3700/18/4/009  0.479
1985 Nestmann BM, Peyerimhoff SD. CI method for determining the location and width of resonances in electron-molecule collision processes Journal of Physics B: Atomic and Molecular Physics. 18: 4309-4319. DOI: 10.1088/0022-3700/18/21/017  0.547
1985 Perić M, Peyerimhoff SD, Buenker RJ. Ab initiotreatment of the Renner-Teller effect and application to various AH2and HAB molecules International Reviews in Physical Chemistry. 4: 85-124. DOI: 10.1080/01442358509353356  0.524
1985 Perić M, Peyerimhoff SD, Buenker RJ. Theoretical study of the U.V. spectrum of acetylene: II.Ab initiotreatment of the Renner-Teller effect in 11Πuand 11Δgelectronic states Molecular Physics. 55: 1129-1145. DOI: 10.1080/00268978500101941  0.443
1985 Perić M, Peyerimhoff SD, Buenker RJ. Theoretical study of the U.V. spectrum of acetylene Molecular Physics. 55: 1129-1145. DOI: 10.1080/00268978400102931  0.558
1985 Grein F, Peyerimhoff SD, Buenker RJ. Theoretical studies on excited states of Ne2. I. MRD‐CI potential energy curves The Journal of Chemical Physics. 82: 353-363. DOI: 10.1063/1.448753  0.666
1985 Lie GC, Peyerimhoff SD, Buenker RJ. Configuration interaction studies of low‐lying valence and Rydberg states of NS The Journal of Chemical Physics. 82: 2672-2678. DOI: 10.1063/1.448264  0.579
1985 Matsushita T, Marian CM, Klotz R, Hess BA, Peyerimhoff SD. Ab initio study of the spin-orbit splitting of the 3Pg ground state of the selenium atom Chemical Physics. 96: 371-379. DOI: 10.1016/0301-0104(85)85100-4  0.464
1985 Vazquez GJ, Peyerimhoff SD, Buenker RJ. MRD CI study of the photodissociation of HO2 into OH(X2II) + O(3P, 1D) Chemical Physics. 99: 239-257. DOI: 10.1016/0301-0104(85)80121-X  0.284
1985 Lewerenz M, Nestmann B, Bruna PJ, Peyerimhoff SD. The electronic spectrum, photodecomposition and dissociative electron attachment of CF2Cl2: An ab initio configuration interaction study Journal of Molecular Structure: Theochem. 123: 329-342. DOI: 10.1016/0166-1280(85)80175-5  0.602
1985 Sannigrahi A, Peyerimhoff S. Ab initio SCF and CI calculations of the hydrogen bonding energy of hydrogen bifluoride and bichloride ions Journal of Molecular Structure: Theochem. 122: 127-131. DOI: 10.1016/0166-1280(85)80036-1  0.452
1985 Sannigrahi A, Peyerimhoff SD. Ab initio SCF and CI study of the electronic structure and spectrum of the chlorine difluoride radical Chemical Physics Letters. 114: 6-9. DOI: 10.1016/0009-2614(85)85043-0  0.592
1985 Sannigrahi A, Peyerimhoff S. Ab initio SCF and CI study of the electronic structure of chlorine difluoride cation and anion Chemical Physics Letters. 119: 119-122. DOI: 10.1016/0009-2614(85)80044-0  0.519
1985 Petrongolo C, Buenker RJ, Peyerimhoff SD. Potential surfaces and vibronic coupling for the conical intersection of the Ã2A1 and B̃2B2 states of NH2 Chemical Physics Letters. 115: 249-252. DOI: 10.1016/0009-2614(85)80023-3  0.556
1984 Grein F, Peyerimhoff SD, Buenker RJ. Ab initio studies on the oscillator strength of the spin-forbidden transition in Cl2 Canadian Journal of Physics. 62: 1928-1932. DOI: 10.1139/P84-235  0.646
1984 Bruna PJ, Dohmann H, Peyerimhoff SD. Multireference (single) and double-excitation – configuration interaction (MRD-CI) study of the radicals CN, SiN, and SiP, and the linear structures of HSiP and SiPH in their electronic ground and various excited states Canadian Journal of Physics. 62: 1508-1523. DOI: 10.1139/P84-197  0.597
1984 Theodorakopoulos G, Farantos SC, Buenker RJ, Peyerimhoff SD. MRD-CI calculations on the potential energy curves of the ground and excited electronic states of the noble-gas hydrides, HeH, NeH and ArH Journal of Physics B: Atomic and Molecular Physics. 17: 1453-1462. DOI: 10.1088/0022-3700/17/8/008  0.568
1984 Perić M, Buenker RJ, Peyerimhoff SD. Theoretical study of the U.V. spectrum of acetylene Molecular Physics. 53: 1177-1193. DOI: 10.1080/00268978400102931  0.267
1984 Dohmann H, Bruna PJ, Peyerimhoff SD, Buenker RJ. Electronic structure of the SiP+radical on the basis ofab initioMRD-CI calculations Molecular Physics. 51: 1109-1134. DOI: 10.1080/00268978400100711  0.605
1984 Petsalakis ID, Theodorakopoulos G, Nicolaides CA, Buenker RJ, Peyerimhoff SD. Nonorthonormal CI for molecular excited states. I. The sudden polarization effect in 90° twisted ethylene The Journal of Chemical Physics. 81: 3161-3167. DOI: 10.1063/1.448020  0.579
1984 Peyerimhoff SD. Calculation of molecular spectra. Electronic transitions, vibrational patterns and radiative lifetimes of spin-allowed and spin-forbidden transitions Faraday Symposia of the Chemical Society. 19: 63. DOI: 10.1039/FS9841900063  0.373
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  0.683
1984 Tuckett R, Peyerimhoff S. The Ā2Πu → X̄2Πg electronic emission spectrum of the CI2+ molecular cation Chemical Physics. 83: 203-213. DOI: 10.1016/0301-0104(84)85234-9  0.355
1984 Peric M, Mladenović M, Peyerimhoff SD, Buenker RJ. Ab initio study of the HNC → HCN isomerization. II. Calculation of the isomerization rate constant Chemical Physics. 86: 85-103. DOI: 10.1016/0301-0104(84)85158-7  0.548
1984 Phillips RA, Buenker RJ, Bruna PJ, Peyerimhoff SD. Approaching the full CI limit with MRD CI calculations: The X 1A1 state of water with a double-zeta basis Chemical Physics. 84: 11-19. DOI: 10.1016/0301-0104(84)80002-6  0.502
1984 Anglada J, Bruna P, Peyerimhoff S, Buenker R. Comparison between isoelectronic transition metal hydrides. MRD-CI results for ScH+ and TiH+ Journal of Molecular Structure: Theochem. 107: 163-168. DOI: 10.1016/0166-1280(84)80051-2  0.392
1984 Peyerimhoff S, Lewerenz M, Quack M. Spectroscopy and dynamics of the isolated CH chromophore in CD3H: Experiment and theory Chemical Physics Letters. 109: 563-569. DOI: 10.1016/0009-2614(84)85425-1  0.467
1984 Theodorakopoulos G, Petsalakis ID, Buenker RJ, Peyerimhoff SD. Bending potentials for H2O in the ground and the first six singlet excited states Chemical Physics Letters. 105: 253-257. DOI: 10.1016/0009-2614(84)85024-1  0.505
1984 Sannigrahi AB, Peyerimhoff SD. Ab initio SCF and MRD CI studies of the FHCl− ion Chemical Physics Letters. 112: 267-271. DOI: 10.1016/0009-2614(84)80547-3  0.496
1984 Perić M, Peyerimhoff SD, Buenker RJ. Ab initio study of the Renner-Teller effect in 1Δg state of CH2 Chemical Physics Letters. 105: 44-48. DOI: 10.1016/0009-2614(84)80411-X  0.591
1984 Peyerimhoff SD, Römelt J. Schwerpunkt '84: Physikalische Forschung mit dem Computer: Computereinsatz in der Quantenchemie Physik Journal. 40: 300-305. DOI: 10.1002/phbl.19840400905  0.211
1983 Perić M, Peyerimhoff SD, Buenker RJ. An abinitio study of the A2A′—X2A″ vibronic transition in the free radical HNF Canadian Journal of Chemistry. 61: 2500-2505. DOI: 10.1139/V83-431  0.558
1983 Lewerenz M, Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initio MRD-CI calculation of the electron affinities of Si and SiH: study of three stable states of the respective negative ions Journal of Physics B: Atomic and Molecular Physics. 16: 4511-4528. DOI: 10.1088/0022-3700/16/24/008  0.55
1983 Anglada J, Bruna PJ, Peyerimhoff SD, Buenker RJ. Low-lying electronic states of CSi-and electron affinity of CSi according to ab initio MRD-CI calculations Journal of Physics B: Atomic and Molecular Physics. 16: 2469-2484. DOI: 10.1088/0022-3700/16/14/009  0.565
1983 Bettendorff M, Buenker RJ, Peyerimhoff SD. Investigation of negative ion states in HCl and HF by configuration interaction methods Molecular Physics. 50: 1363-1380. DOI: 10.1080/00268978300103101  0.545
1983 Perić M, Peyerimhoff SD, Buenker RJ. Use of the vibronic CI method in accurate calculations of the Renner-Teller effect Molecular Physics. 49: 379-400. DOI: 10.1080/00268978300101241  0.481
1983 Lewerenz M, Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initioMRD-CI study of the electronic spectrum of SiH Molecular Physics. 49: 1-24. DOI: 10.1080/00268978300101001  0.592
1983 Petrongolo C, Buenker RJ, Peyerimhoff SD. Nonadiabatic investigation of the V–N spectrum of ethylene in a new diabatic representation The Journal of Chemical Physics. 78: 7284-7289. DOI: 10.1063/1.444717  0.419
1983 Chabalowski CF, Peyerimhoff SD, Buenker RJ. The Ballik-Ramsay, Mulliken, Deslandres-d'Azambuja and Phillips systems in C2: a theoretical study of their electronic transition moments Chemical Physics. 81: 57-72. DOI: 10.1016/0301-0104(83)85302-6  0.554
1983 Perić M, Mladenović M, Peyerimhoff SD, Buenker RJ. Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels Chemical Physics. 82: 317-336. DOI: 10.1016/0301-0104(83)85237-9  0.524
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  0.685
1983 Bruna P, Dohmann H, Anglada J, Krumbach V, Peyerimhoff S, Buenker R. The relative stability of 2Σ+ and 2π states in the systems CSi−, Si2−, SiP and P2+ as predicted in MRD-CI calculations Journal of Molecular Structure. 93: 309-318. DOI: 10.1016/0022-2860(83)90414-3  0.499
1983 Anglada J, Bruna P, Peyerimhoff S, Buenker R. MRD-CI calculations for the low-lying electronic states of scandiumhydride and titaniumhydride Journal of Molecular Structure. 93: 299-308. DOI: 10.1016/0022-2860(83)90413-1  0.547
1983 Burton PG, Buenker RJ, Bruna PJ, Peyerimhoff SD. Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state Chemical Physics Letters. 95: 379-385. DOI: 10.1016/0009-2614(83)80578-8  0.503
1983 Mehlhorn W, Peyerimhoff SD, Hugenschmidt H, Eichler HJ. Physikertagung Regensburg 1983 - Tagungsnachlese Physik Journal. 39: 238-243. DOI: 10.1002/phbl.19830390720  0.266
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  0.717
1982 Peyerimhoff SD, Skell PS, May DD, Buenker RJ. Configuration interaction study of the three lowest electronic states in the formyl and acetyl radicals Journal of the American Chemical Society. 104: 4515-4520. DOI: 10.1021/Ja00381A002  0.501
1982 Bettendorff M, Peyerimhoff SD, Buenker RJ. Clarification of the assignment of the electronic spectrum of hydrogen chloride based on ab initio cl calculations Chemical Physics. 66: 261-279. DOI: 10.1016/0301-0104(82)88026-9  0.588
1982 Peyerimhoff SD, Buenker RJ. Potential energy curves and transition moments for the low-lying electronic states of the Si2 molecule Chemical Physics. 72: 111-118. DOI: 10.1016/0301-0104(82)87071-7  0.544
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  0.705
1982 Burton P, Peyerimhoff S, Buenker R. Theoretical studies of the electronic spectrum of thioformaldehyde Chemical Physics. 73: 83-98. DOI: 10.1016/0301-0104(82)85151-3  0.588
1982 Lie G, Peyerimhoff SD, Buenker RJ. Theoretical integrated intensities for the 2ν2 and 2ν2-ν2 bands of HCN and DCN Journal of Molecular Spectroscopy. 93: 74-82. DOI: 10.1016/0022-2852(82)90275-2  0.461
1982 Theodorakopoulos G, Nicolaides CA, Buenker RJ, Peyerimhoff SD. Potential energy surfaces for the photodissociation H2O→O(1Dg + H2(X1Σ+g) Chemical Physics Letters. 89: 164-170. DOI: 10.1016/0009-2614(82)83395-2  0.46
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  0.694
1982 Bettendorff M, Buenker RJ, Peyerimhoff SD, R�melt J. Ab initio Cl calculation of the effects of Rydberg-valence mixing in the electronic spectrum of the HF molecule Zeitschrift F�R Physik a Atoms and Nuclei. 304: 125-135. DOI: 10.1007/Bf01414727  0.608
1982 Mehlhorn M, Peyerimhoff SD, Schlüter H, Hugenschmitt M. DPG-Frühjahrstagung in Würzburg Physik Journal. 38: 266-267. DOI: 10.1002/phbl.19820380807  0.174
1982 LIE GC, PEYERIMHOFF SD, BUENKER RJ. ChemInform Abstract: THEORETICAL INTEGRATED INTENSITIES FOR THE 2ν2 AND 2ν2-ν2 BANDS OF HYDROGEN CYANIDE AND DEUTERIUM CYANIDE Chemischer Informationsdienst. 13. DOI: 10.1002/Chin.198236046  0.394
1982 PETRONGOLO C, BUENKER RJ, PEYERIMHOFF SD. ChemInform Abstract: NONADIABATIC TREATMENT OF THE INTENSITY DISTRIBUTION IN THE V-N BANDS OF ETHYLENE Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198229045  0.252
1982 Petrongolo C, Buenker RJ, Peyerimhoff SD. Nonadiabatic treatment of the intensity distribution in the V–N bands of ethylene The Journal of Chemical Physics. 76: 3655-3667. DOI: 10.1002/Chin.198229045  0.346
1981 Perić M, Peyerimhoff SD, Buenker RJ. Ab initio CI calculation of the band structure in the A2B1–X2A1 electronic transition of BH2 Canadian Journal of Chemistry. 59: 1318-1327. DOI: 10.1139/V81-194  0.585
1981 Buenker RJ, Peric M, Peyerimhoff SD, Marian R. Ab initio treatment of the Renner-Teller effect for the X 2 B 1 and A 2 A 1 electronic states of NH2 Molecular Physics. 43: 987-1014. DOI: 10.1080/00268978100101821  0.577
1981 Bruna PJ, Hirsch G, Peyerimhoff SD, Buenker RJ. Non-empirical CI potential curves for the ground and excited states of PH and its positive ion Molecular Physics. 42: 875-898. DOI: 10.1080/00268978100100681  0.552
1981 Lie GC, Peyerimhoff SD, Buenker RJ. Theoretical dipole derivatives for HCN and DCN The Journal of Chemical Physics. 75: 2892-2898. DOI: 10.1063/1.442363  0.449
1981 Petrongolo C, Bruna PJ, Peyerimhoff SD, Buenker RJ. Theoretical prediction of the potential curves for the lowest‐lying states of the C2+ molecular ion The Journal of Chemical Physics. 74: 4594-4602. DOI: 10.1063/1.441648  0.553
1981 Römelt J, Peyerimhoff SD, Buenker RJ. Ab initio MRD-CI study of the rydberg states of methylene Chemical Physics. 54: 147-158. DOI: 10.1016/0301-0104(81)80230-3  0.445
1981 Peyerimhoff SD, Buenker RJ. Electronically excited and ionized states of the chlorine molecule Chemical Physics. 57: 279-296. DOI: 10.1016/0301-0104(81)80208-X  0.43
1981 Theodorakopoulos G, Peyerimhoff S, Buenker RJ. Ab initio configuration interaction study of the X3ϵ−, a1Δ and b1ϵ+ states of so and S2 Chemical Physics Letters. 81: 413-420. DOI: 10.1016/0009-2614(81)85641-2  0.504
1981 Chabalowski CF, Buenker RJ, Peyerimhoff SD. Theoretical study of the electronic transition moments for the d3Πg-a3Πu (SWAN) and e3Πg-a3Πu (Fox-Herzberg) bands in C2 Chemical Physics Letters. 83: 441-448. DOI: 10.1016/0009-2614(81)85497-8  0.489
1981 LIE GC, PEYERIMHOFF SD, BUENKER RJ. ChemInform Abstract: THEORETICAL DIPOLE DERIVATIVES FOR HYDROGEN CYANIDE AND DEUTERIUM CYANIDE Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198151041  0.386
1980 Bruna PJ, Hirsch G, Perić M, Peyerimhoff SD, Buenker RJ. A theoretical study of the lowest2B1,2A1and2B2electronic states in H2S+and a comparison with corresponding states in related systems Molecular Physics. 40: 521-537. DOI: 10.1080/00268978000101671  0.554
1980 Bruna PJ, Peyerimhoff SD, Buenker RJ. Theoretical prediction of the potential curves for the lowest‐lying states of the isovalent diatomics CN+, Si2, SiC, CP+, and SiN+ using the ab initio MRD‐CI method The Journal of Chemical Physics. 72: 5437-5445. DOI: 10.1063/1.439012  0.56
1980 Hirsch G, Bruna PJ, Buenker RJ, Peyerimhoff SD. Non-adiabatic coupling matrix elements <Ψz|∂/∂Q|Ψβ> for large CI wavefunctions Chemical Physics. 45: 335-347. DOI: 10.1016/0301-0104(80)87001-7  0.494
1980 Barth A, Buenker RJ, Peyerimhoff SD, Butscher W. Theoretical study of the core-ionized and various core-excited and shake-up states of acetylene and ethylene by ab initio MRD-CI methods Chemical Physics. 46: 149-164. DOI: 10.1016/0301-0104(80)85091-9  0.594
1980 Bruna PJ, Peyerimhoff SD, Buenker RJ. The ground state of the CN+ ion: a multi-reference Ci study Chemical Physics Letters. 72: 278-284. DOI: 10.1016/0009-2614(80)80291-0  0.515
1980 Buenke RJ, Peyerimhoff SD, Shih S. AB initio study of the spatial extension of the ethylene v state Chemical Physics Letters. 69: 7-13. DOI: 10.1016/0009-2614(80)80002-9  0.523
1980 Buenker RJ, Bruna PJ, Peyerimhoff SD. Ab InitioMRD-CI Calculations for HAB Molecules I. Isomerization Energies for HOS, HNP and HCSi and Their Positive Ions Israel Journal of Chemistry. 19: 309-316. DOI: 10.1002/Ijch.198000038  0.554
1980 BONACIC-KOUTECKY V, BUENKER RJ, PEYERIMHOFF SD. ChemInform Abstract: USE OF CONFIGURATION SELECTION METHODS TO STUDY THE SUDDEN POLARIZATION EFFECT Chemischer Informationsdienst. 11. DOI: 10.1002/chin.198003073  0.25
1979 Peyerimhoff SD, Buenker RJ. Theoretical study of the X2B1, A2A1, 2B2 valence-shell and the first πu23s-type doublet and quartet Rydberg states of NH2 Canadian Journal of Chemistry. 57: 3182-3189. DOI: 10.1139/v79-521  0.428
1979 Peric M, Buenker RJ, Peyerimhoff SD. Ab initio configuration interaction study of the A2A1–2B1 transition of PH2 and PD2 Canadian Journal of Chemistry. 57: 2491-2497. DOI: 10.1139/V79-397  0.521
1979 Bruna PJ, Hirsch G, Peyerimhoff SD, Buenker RJ. Ab initio SCF and CI calculations for ground and low-lying valence and Rydberg excited states of HOCl and HClO in linear and bent nuclear conformations Canadian Journal of Chemistry. 57: 1839-1851. DOI: 10.1139/V79-292  0.598
1979 Shih S, Peyerimhoff SD, Buenker RJ. Large atomic orbital basis SCF and MRD-CI calculations for rearrangements of the PH5 molecule Journal of the Chemical Society, Faraday Transactions 2. 75: 379. DOI: 10.1039/F29797500379  0.436
1979 Bonacic-Koutecky V, Buenker RJ, Peyerimhoff SD. Use of configuration selection methods to study the sudden polarization effect Journal of the American Chemical Society. 101: 5917-5922. DOI: 10.1021/ja00514a010  0.234
1979 Peyerimhoff SD, Buenker RJ. Ab initio MRD-CI potential surfaces for the low-lying states of the NH+2 molecular ion Chemical Physics. 42: 167-176. DOI: 10.1016/0301-0104(79)85176-9  0.398
1979 Buenker RJ, Shih S, Peyerimhoff SD. An MRD-CI study of the vertical 1(π,π*) VN transition of ethylene using an AO basis with optimized Rydderg ndπ species and two se Chemical Physics. 36: 97-111. DOI: 10.1016/0301-0104(79)85107-1  0.351
1979 Römelt J, Peyerimhoff SD, Buenker RJ. An SCF and MRD-CI study of the ground and excited states of the He + H2 system. II. Quenching of HD (1Σ+u) fluorescence and other energy transfer processes Chemical Physics. 41: 133-141. DOI: 10.1016/0301-0104(79)80138-X  0.379
1979 Shih S, Peyerimhoff SD, Buenker RJ. Calculated potential surfaces for the description of the emission spectrum of the C2H radical Journal of Molecular Spectroscopy. 74: 124-135. DOI: 10.1016/0022-2852(79)90026-2  0.576
1979 Perić M, Runau R, Römelt J, Peyerimhoff SD, Buenker RJ. Calculation of wavefunctions and frequencies for noninfinitesimal vibrations Journal of Molecular Spectroscopy. 78: 309-332. DOI: 10.1016/0022-2852(79)90010-9  0.546
1979 Zeitz M, Peyerimhoff SD, Buenker RJ. A theoretical study of the bound electronic states of the C−2 negative ion Chemical Physics Letters. 64: 243-249. DOI: 10.1016/0009-2614(79)80505-9  0.538
1979 Preuss R, Buenker RJ, Peyerimhoff SD. Theoretical study of the electronically excited states of the HNSi molecule Chemical Physics Letters. 62: 21-25. DOI: 10.1016/0009-2614(79)80404-2  0.593
1979 Peyerimhoff SD, Buenker RJ. Potential curves for dissociative electron attachment of CFCl3 Chemical Physics Letters. 65: 434-439. DOI: 10.1016/0009-2614(79)80266-3  0.533
1978 Perić M, Buenker RJ, Peyerimhoff SD. Ab initioCI study of the coupling of small vibrations in the ground and1Bg(n, Π*) excited states of N2H2 Molecular Physics. 35: 1495-1498. DOI: 10.1080/00268977800101111  0.506
1978 Buenker RJ, Peyerimhoff SD, Butscher W. Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques Molecular Physics. 35: 771-791. DOI: 10.1080/00268977800100581  0.491
1978 Buenker RJ, Peyerimhoff SD, Shih S. Comment on the role of configuration selection methods in describing the V state of ethylene The Journal of Chemical Physics. 69: 3882-3883. DOI: 10.1063/1.437024  0.416
1978 Richartz A, Buenker RJ, Peyerimhoff SD. Calculation of the vertical electronic spectrum of propane Chemical Physics. 31: 187-196. DOI: 10.1016/0301-0104(78)87035-9  0.54
1978 Thunemann K, Buenker RJ, Peyerimhoff SD, Shih S. A comparison of the ethylene ionization potentials obtained by the Green's function method and from CI calculations Chemical Physics. 35: 35-40. DOI: 10.1016/0301-0104(78)85189-1  0.393
1978 Römelt J, Peyerimhoff SD, Buenker RJ. An SCF and MRD-CI study of the ground and excited states of the He + H2 system. I. Calculated potential surfaces Chemical Physics. 34: 403-422. DOI: 10.1016/0301-0104(78)85183-0  0.454
1978 Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initio SCF and CI study of the HCS+-CSH+ system: Potential surfaces for hydrogen abstraction and internuclear bending For ground and excited states and vertical spectrum for HCS+ Chemical Physics. 27: 33-43. DOI: 10.1016/0301-0104(78)85159-3  0.589
1978 Shih S, Butscher W, Buenker RJ, Peyerimhoff SD. Calculation of the vertical electronic spectrum of the nitrogen molecule using the mrd-ci method Chemical Physics. 29: 241-252. DOI: 10.1016/0301-0104(78)85076-9  0.551
1978 Richartz A, Buenker RJ, Peyerimhoff SD. Ab initio MRD-CI study of ethane: The 14–25 eV PES region and Rydberg states of positive ions Chemical Physics. 28: 305-312. DOI: 10.1016/0301-0104(78)80007-X  0.403
1978 Shih S, Peyerimhoff SD, Buenker RJ. MRD-CI calculations for the vertical electronic spectrum of the hydroperoxyl radical Chemical Physics. 28: 299-304. DOI: 10.1016/0301-0104(78)80006-8  0.433
1978 Preuss R, Buenker RJ, Peyerimhoff SD. MRD-CI calculations for the structure and stability of the hsin-hnsi isomers Journal of Molecular Structure. 49: 171-179. DOI: 10.1016/0022-2860(78)87015-X  0.559
1978 Thunemann K, Peyerimhoff SD, Buenker RJ. Configuration interaction calculations for the ground and excited states of ozone and its positive ion: Energy locations and transition probabilities Journal of Molecular Spectroscopy. 70: 432-448. DOI: 10.1016/0022-2852(78)90181-9  0.563
1978 Shih S, Peyerimhoff SD, Buenker RJ, Perić M. Calculation of the electron affinity and 1A1-3B1T0 value of methylene using the ab initio MRD CI method for a large AO basis Chemical Physics Letters. 55: 206-212. DOI: 10.1016/0009-2614(78)87003-1  0.532
1978 Römelt J, Peyerimhoff SD, Buenker RJ. Ab initio MRD CI calculations for the electron spectrum of the C3 radical Chemical Physics Letters. 58: 1-7. DOI: 10.1016/0009-2614(78)80305-4  0.576
1978 Zeitz M, Peyerimhoff SD, Buenker RJ. Theoretical study of the electronic transition moment for the d 3IIga 3IIu band system of the C2 molecule Chemical Physics Letters. 58: 487-491. DOI: 10.1016/0009-2614(78)80002-5  0.479
1977 Perić M, Peyerimhoff SD, Buenker RJ. Abinitio calculation of the vibrational structure in the electronic spectra of HCN and DCN between 1700 and 2000 Å Canadian Journal of Chemistry. 55: 3664-3675. DOI: 10.1139/V77-514  0.578
1977 Perić M, Buenker RJ, Peyerimhoff SD. Theoretical study of the vibrational structure of the 1(n,π*) transition in diimide: potential curves and Franck–Condon analysis Canadian Journal of Chemistry. 55: 1533-1545. DOI: 10.1139/V77-214  0.528
1977 Marian C, Bruna PJ, Buenker RJ, Peyerimhoff SD. Comparison of the structure and spectra of the HNO+ and NOH+ ions using ab initio SCF and CI methods Molecular Physics. 33: 63-74. DOI: 10.1080/00268977700103051  0.601
1977 Richartz A, Buenker RJ, Bruna PJ, Peyerimhoff SD. Stability and structure of the C2H6+ion: investigation of the photoelectron spectrum of ethane below 14 eV usingab initiomethods Molecular Physics. 33: 1345-1366. DOI: 10.1080/00268977700101121  0.477
1977 Bruna PJ, Buenker R, Peyerimhoff S. Theoretical prediction of the electronic spectrum of thioacetone and comparison with related systems Chemical Physics. 22: 375-381. DOI: 10.1016/0301-0104(77)89025-3  0.571
1977 Sannigrahi A, Peyerimhoff S, Buenker R. Non-empirical SCF and CI study of the SOH radical Chemical Physics. 20: 381-389. DOI: 10.1016/0301-0104(77)87027-4  0.32
1977 Sannigrahi A, Thunemann K, Peyerimhoff S, Buenker R. Ab initio SCF and CI study of the ground and first excited state of the HSO radical Chemical Physics. 20: 25-33. DOI: 10.1016/0301-0104(77)85110-0  0.469
1977 Preuß R, Peyerimhoff SD, Buenker RJ. Structure and stability of the HFF and FHF radicals Journal of Molecular Structure. 40: 117-126. DOI: 10.1016/0022-2860(77)80011-2  0.571
1977 Runau R, Peyerimhoff SD, Buenker RJ. Ab initio study of the photodissociation of ammonia Journal of Molecular Spectroscopy. 68: 253-268. DOI: 10.1016/0022-2852(77)90440-4  0.591
1977 Shih S, Peyerimhoff SD, Buenker RJ. Theoretical prediction of the vertical electronic spectrum of the C2H radical Journal of Molecular Spectroscopy. 64: 167-179. DOI: 10.1016/0022-2852(77)90256-9  0.584
1977 Shih S, Peyerimhoff SD, Buenker RJ. Theoretical study of the vertical electronic spectrum of NO2 Chemical Physics Letters. 46: 201-207. DOI: 10.1016/0009-2614(77)85244-5  0.548
1977 Sannigrahi A, Peyerimhoff S, Buenker R. Theoretical study of the geometry and spectrum of the HS2 radical Chemical Physics Letters. 46: 415-421. DOI: 10.1016/0009-2614(77)80618-0  0.596
1977 Butscher W, Shih S, Buenker RJ, Peyerimhoff SD. Configuration interaction calculations for the N2 molecule and its three lowest dissociation limits Chemical Physics Letters. 52: 457-462. DOI: 10.1016/0009-2614(77)80485-5  0.554
1977 Butscher W, Buenker RJ, Peyerimhoff SD. All-electron CI calculations for core-ionized, core-valence excited and shake-up states of N2 Chemical Physics Letters. 52: 449-456. DOI: 10.1016/0009-2614(77)80484-3  0.596
1977 Hirsch G, Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initio CI study of the stability and electronic spectrum of the HOCl molecule Chemical Physics Letters. 52: 442-448. DOI: 10.1016/0009-2614(77)80483-1  0.57
1977 Perić-Radić J, Römelt J, Peyerimhoff S, Buenker R. Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu states Chemical Physics Letters. 50: 344-350. DOI: 10.1016/0009-2614(77)80197-8  0.599
1977 Thunemann KH, Römelt J, Peyerimhoff SD, Buenker RJ. A study of the convergence in iterative natural orbital procedures International Journal of Quantum Chemistry. 11: 743-752. DOI: 10.1002/Qua.560110506  0.475
1976 Shih S, Peyerimhoff SD, Buenker RJ. Ab initio configuration interaction calculations for the electronic spectrum of hydrogen sulfide Chemical Physics. 17: 391-402. DOI: 10.1016/S0301-0104(76)80003-1  0.427
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  0.729
1976 Maas J, Van Asselt N, Nowak P, Los J, Peyerimhoff S, Buenker R. Ab initio calculation of the X2Σ+u state of He+2 and adjustment governed by translational spectroscopic measurements Chemical Physics. 17: 217-225. DOI: 10.1016/0301-0104(76)80102-4  0.442
1976 Bruna PJ, Buenker RJ, Peyerimhoff SD. Ab initio study of the structure, isomers and vertical electronic spectrum of the formyl radical HCO Journal of Molecular Structure. 32: 217-233. DOI: 10.1016/0022-2860(76)85001-6  0.392
1976 Buenker RJ, Shih S, Peyerimhoff SD. All-valence-electron CI treatment of the electronic spectrum of trans-butadiene Chemical Physics Letters. 44: 385-393. DOI: 10.1016/0009-2614(76)80536-2  0.589
1976 Buenker RJ, Peyerimhoff SD, Perić M. AB initio vibrational analysis of the Schumann—Runge bands and the neighboring absorption region of molecular oxygen Chemical Physics Letters. 42: 383-389. DOI: 10.1016/0009-2614(76)80391-0  0.575
1976 Buenker RJ, Peyerimhoff SD. All-valence-electron CI study of the ground and lowest excited states of the hydroperoxyl radical Chemical Physics Letters. 37: 208-211. DOI: 10.1016/0009-2614(76)80200-X  0.568
1976 Bruna PJ, Peyerimhoff SD, Buenker RJ. Calculation of the vertical electron attachment energy of carbon dioxide: Continuum states for negative ions Chemical Physics Letters. 39: 211-216. DOI: 10.1016/0009-2614(76)80057-7  0.534
1976 BRUNA PJ, BUENKER RJ, PEYERIMHOFF SD. ChemInform Abstract: AB INITIO STUDY OF THE STRUCTURE, ISOMERS AND VERTICAL ELECTRONIC SPECTRUM OF THE FORMYL RADICAL HCO Chemischer Informationsdienst. 7: no-no. DOI: 10.1002/chin.197629060  0.401
1975 Peyerimhoff SD, Buenker RJ. A Series of Electronic Spectral Calculations Using Nonempirical CL Techniques Advances in Quantum Chemistry. 9: 69-104. DOI: 10.1016/S0065-3276(08)60039-8  0.575
1975 Bruna PJ, Peyerimhoff SD, Buenker RJ. Ab initio investigation of the HCO+ and COH+ molecule-ions: Structure and potential surfaces for dissociation in ground and excited states Chemical Physics. 10: 323-334. DOI: 10.1016/0301-0104(75)87046-7  0.558
1975 Vasudevan K, Peyerimhoff SD, Buenker RJ, Kammer WE, Hsu Hl. Theoretical study of the electronic spectrum of diimide by AB initio methods Chemical Physics. 7: 187-209. DOI: 10.1016/0301-0104(75)87002-9  0.609
1975 Buenker RJ, Peyerimhoff SD. Theoretical study of the vertical electronic spectrum of O2: Mixing of valence and Rydberg states Chemical Physics. 8: 324-337. DOI: 10.1016/0301-0104(75)80142-X  0.403
1975 Buenker RJ, Peyerimhoff SD. All-valence-electron configuration mixing calculations for the characterization of the 1(π, π*) states of ethylene Chemical Physics. 9: 75-89. DOI: 10.1016/0301-0104(75)80119-4  0.496
1975 Buenker RJ, Peyerimhoff SD. Ab initio calculations on the electronic spectrum of ethane Chemical Physics. 8: 56-67. DOI: 10.1016/0301-0104(75)80094-2  0.445
1975 Elbert S, Peyerimhoff S, Buenker R. All-valence-electron Cl calculations on the electronic spectrum of diborane Chemical Physics. 11: 25-40. DOI: 10.1016/0301-0104(75)80035-8  0.551
1975 Vasudevan K, Peyerimhoff S, Buenker R. Ab initio scf and CI study of the ground and excited states of the HN2 radical Journal of Molecular Structure. 29: 285-297. DOI: 10.1016/0022-2860(75)85037-X  0.556
1975 Wu A, Peyerimhoff S, Buenker R. Theoretical study of the electronic spectrum of HNO using SCF and CI calculations Chemical Physics Letters. 35: 316-322. DOI: 10.1016/0009-2614(75)85612-0  0.605
1975 Buenker RJ, Peyerimhoff SD. Ab initio study of the mixing of valence and Rydberg states in O2: CI potential curves for the3Σu−,3Δu and3Πu states Chemical Physics Letters. 34: 225-231. DOI: 10.1016/0009-2614(75)85260-2  0.519
1975 Buenker RJ, Peyerimhoff SD. Mixed valence—Rydberg states Chemical Physics Letters. 36: 415-422. DOI: 10.1016/0009-2614(75)80271-5  0.556
1975 Buenker RJ, Peyerimhoff SD. Energy extrapolation in CI calculations Theoretica Chimica Acta. 39: 217-228. DOI: 10.1007/Bf00555301  0.501
1974 Merlet P, Peyerimhoff SD, Buenker RJ, Shih S. Ab initio SCF and CI [configuration interaction] study of the electrocyclic transformations of cyclopropyl and allyl systems Journal of the American Chemical Society. 96: 959-969. DOI: 10.1021/Ja00811A002  0.436
1974 Buenker RJ, Peyerimhoff SD. Molecular geometry and the Mulliken-Walsh molecular orbital model. Ab initio study Chemical Reviews. 74: 127-188. DOI: 10.1021/Cr60288A002  0.424
1974 Bruna P, Peyerimhoff S, Buenker R, Rosmus P. Non-empirical SCF and Cl Study of the ground and excited states of thioformaldehyde Chemical Physics. 3: 35-53. DOI: 10.1016/0301-0104(74)80074-1  0.41
1974 Vasudevan K, Peyerimhoff S, Buenker R. AB initio study of the HN2+ molecule ion and its dissociation products in ground and excited states Chemical Physics. 5: 149-165. DOI: 10.1016/0301-0104(74)80015-7  0.398
1974 Fischbach U, Buenker RJ, Peyerimhoff SD. Non-empirical calculations on the rydberg states of ethylene Chemical Physics. 5: 265-276. DOI: 10.1016/0009-2614(74)90277-2  0.539
1974 Fischback U, Buenker R, Peyerimhoff S. Non-empirical calculations on the Rydberg states of ethylene Chemical Physics Letters. 27: iii. DOI: 10.1016/0009-2614(74)90277-2  0.463
1974 Vasudevan K, Peyerimhoff S, Buenker R. Ab initio study of the HN2+ molecule ion and its dissociation products in ground and excited states Chemical Physics Letters. 27: i. DOI: 10.1016/0009-2614(74)90269-3  0.483
1974 Buenker RJ, Peyerimhoff SD. Calculations on the electronic spectrum of water Chemical Physics Letters. 29: 253-259. DOI: 10.1016/0009-2614(74)85027-X  0.566
1974 Shih S, Buenker RJ, Peyerimhoff SD. Theoretical investigation of the cyclic conformer of ozone Chemical Physics Letters. 28: 463-470. DOI: 10.1016/0009-2614(74)80080-1  0.47
1974 Buenker RJ, Peyerimhoff SD. Individualized configuration selection in CI calculations with subsequent energy extrapolation Theoretica Chimica Acta. 35: 33-58. DOI: 10.1007/Bf02394557  0.539
1974 MERLET P, PEYERIMHOFF SD, BUENKER RJ, SHIH S. ChemInform Abstract: AB INITIO SCF AND CI STUDY OF THE ELECTROCYCLIC TRANSFORMATIONS OF CYCLOPROPYL AND ALLYL SYSTEMS Chemischer Informationsdienst. 5. DOI: 10.1002/Chin.197417177  0.432
1973 MERLET P, PEYERIMHOFF SD, BUENKER RJ. ChemInform Abstract: AB-INITIO-UNTERSUCHUNG DER WASSERSTOFFBINDUNG IN (H3N-H...NH3)(+) Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197307001  0.406
1973 SHIH S, BUENKER RJ, PEYERIMHOFF SD, MICHEJDA CJ. ChemInform Abstract: NICHTEMPIRISCHE BERECHNUNGEN DER RK.-FLAECHE DER ADDITION DES AMINORADIKALS AN AETHYLEN Chemischer Informationsdienst. 4: no-no. DOI: 10.1002/Chin.197302103  0.349
1972 Merlet P, Peyerimhoff SD, Buenker RJ. Ab initio study of the hydrogen bond in [H3N-H...NH3]+ Journal of the American Chemical Society. 94: 8301-8308. DOI: 10.1021/Ja00779A003  0.386
1972 Shih S, Buenker RJ, Peyerimhoff SD, Michejda CJ. Nonempirical calculations of the reaction surface for the addition of the amino radical to ethylene Journal of the American Chemical Society. 94: 7620-7627. DOI: 10.1021/Ja00777A002  0.411
1972 Hsu K, Buenker RJ, Peyerimhoff SD. Role of ring torsion in the electrocyclic transformation between cyclobutene and butadiene. Theoretical study Journal of the American Chemical Society. 94: 5639-5644. DOI: 10.1021/Ja00771A017  0.349
1972 Shih S, Buenker RJ, Peyerimhoff SD. Non-empirical calculations on the electronic spectrum of butadiene Chemical Physics Letters. 16: 244-251. DOI: 10.1016/0009-2614(72)80264-1  0.467
1972 Peyerimhoff SD, Buenker RJ. Comparison of various CI treatments for the description of potential curves for the lowest three states of O2 Chemical Physics Letters. 16: 235-243. DOI: 10.1016/0009-2614(72)80263-X  0.375
1972 Peyerimhoff SD, Buenker RJ. Vibrational analysis of the electronic spectrum of ethylene based onab initio SCF-CI calculations Theoretica Chimica Acta. 27: 243-264. DOI: 10.1007/Bf01046368  0.583
1972 Buenker RJ, Peyerimhoff SD. Extension of Walsh's rules to more general systems Theoretica Chimica Acta. 24: 132-146. DOI: 10.1007/BF00641394  0.2
1972 HSU K, BUENKER RJ, PEYERIMHOFF SD. ChemInform Abstract: ROLLE DER RINGTORSION BEI ELEKTROCYCLISCHER TRANSFORMATION VON CYCLOBUTEN UND BUTADIEN, THEORETISCHE UNTERSUCHUNG Chemischer Informationsdienst. 3. DOI: 10.1002/Chin.197244151  0.326
1971 Buenker RJ, Peyerimhoff SD, Kammer WE. Combined SCF and CI Calculations for the Low‐Lying Rydberg and Valence Excited States of Ethylene The Journal of Chemical Physics. 55: 814-827. DOI: 10.1063/1.1676148  0.594
1971 Buenker RJ, Peyerimhoff SD, Hsu K. Analysis of qualitative theories for electrocyclic transformations based on the results of ab initio self-consistent-field and configuration-interaction calculations Journal of the American Chemical Society. 93: 5005-5013. DOI: 10.1021/Ja00749A004  0.427
1971 Buenker RJ, Hsu K, Peyerimhoff SD. Theoretical determination of the reaction path in the prototype electrocyclic transformation between cyclobutene and cis-butadiene. Thermochemical process Journal of the American Chemical Society. 93: 2117-2127. DOI: 10.1021/Ja00738A005  0.391
1971 Peyerimhoff S, Buenker R, Kammer W, Hsu H. Calculation of the electronic spectrum of formaldehyde Chemical Physics Letters. 8: 129-135. DOI: 10.1016/0009-2614(71)80596-1  0.413
1971 Buenker RJ, Peyerimhoff SD, Hsu HL. A new interpretation for the structure of the VN bands of ethylene Chemical Physics Letters. 11: 65-70. DOI: 10.1016/0009-2614(71)80533-X  0.401
1971 BUENKER RJ, PEYERIMHOFF SD, HSU K. ChemInform Abstract: ANALYSE QUALITATIVER THEORIEN FUER ELEKTROCYCLISCHE UMWANDLUNGEN ANHAND DER ERGEBNISSE VON AB-INITIO-SCF- UND -CI-BERECHNUNGEN Chemischer Informationsdienst. Organische Chemie. 2. DOI: 10.1002/Chin.197151194  0.47
1971 HSU K, BUENKER RJ, PEYERIMHOFF SD. ChemInform Abstract: THEORETISCHE BESTIMMUNG DES REAKTIONSWEGES BEI DER PROTOTYPEN, ELEKTROCYCLISCHEN UMWANDLUNG CYCLOBUTEN -CIS-BUTADIEN, THERMOCHEMISCHER PROZESS Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197129146  0.403
1970 Buenker RJ, Peyerimhoff SD. Combined SCF and CI Method for the Calculation of Electronically Excited States of Molecules: Potential Curves for the Low‐Lying States of Formaldehyde The Journal of Chemical Physics. 53: 1368-1384. DOI: 10.1063/1.1674182  0.61
1970 Peyerimhoff SD, Buenker RJ. Comparison of the molecular structure and spectra of benzene and borazine Theoretica Chimica Acta. 19: 1-19. DOI: 10.1007/BF00527373  0.309
1970 Shih S, Buenker RJ, Peyerimhoff SD, Wirsam B. Comparison of cartesian and lobe function Gaussian basis sets Theoretica Chimica Acta. 18: 277-289. DOI: 10.1007/BF00526449  0.238
1969 Peyerimhoff SD, Buenker RJ. Study of the Geometry and Spectra of the Allylic Systems byAb InitioMethods The Journal of Chemical Physics. 51: 2528-2537. DOI: 10.1063/1.1672375  0.534
1969 Peyerimhoff SD, Buenker RJ. Theoretical Comparison of Formic Acid and the Formate Ion The Journal of Chemical Physics. 50: 1846-1861. DOI: 10.1063/1.1671281  0.467
1969 Buenker RJ, Peyerimhoff SD. Theoretical comparison of tetrahedrane and cyclobutadiene by Ab initio techniques Journal of the American Chemical Society. 91: 4342-4346. DOI: 10.1021/Ja01044A003  0.423
1969 Buenker RJ, Peyerimhoff SD. Theoretical study of the geometry, reactivity, and spectrum of cyclopropane The Journal of Physical Chemistry. 73: 1299-1313. DOI: 10.1021/J100725A022  0.434
1969 Buenker R, Peyerimhoff S. Ab initio SCF calculations for azulene and naphthalene Chemical Physics Letters. 3: 37-42. DOI: 10.1016/0009-2614(69)80014-X  0.569
1969 Peyerimhoff SD, Buenker RJ. Theoretical study of cyclopropene and its C3H4 isomers Theoretica Chimica Acta. 14: 305-318. DOI: 10.1007/Bf00527112  0.569
1968 Peyerimhoff SD, Buenker RJ. Theoretical Study of the Geometry and Spectrum of Nitrous Oxide The Journal of Chemical Physics. 49: 2473-2487. DOI: 10.1063/1.1670443  0.51
1968 Peyerimhoff SD, Buenker RJ. Further Study of Umbrella vs Bridged Geometries: SCF–MO and CI Calculations for C2H6++ and Ammonia Borane The Journal of Chemical Physics. 49: 312-325. DOI: 10.1063/1.1669825  0.517
1968 Buenker RJ, Peyerimhoff SD. ab initio Study on the Stability and Geometry of Cyclobutadiene The Journal of Chemical Physics. 48: 354-373. DOI: 10.1063/1.1667929  0.565
1968 Buenker RJ, Peyerimhoff SD. CI method for the study of general molecular potentials Theoretica Chimica Acta. 12: 183-199. DOI: 10.1007/Bf00528266  0.484
1967 Buenker RJ, Peyerimhoff SD, Whitten JL. Theoretical Analysis of the Effects of Hydrogenation in Hydrocarbons: Accurate SCF MO Wavefunctions for C2H2, C2H4, and C2H6 The Journal of Chemical Physics. 46: 2029-2039. DOI: 10.1063/1.1840998  0.473
1967 Peyerimhoff SD, Buenker RJ, Whitten JL. Study of Linear Stretch in Polyatomic Molecules: Accurate SCF MO Wavefunctions for CO2 and BeF2 The Journal of Chemical Physics. 46: 1707-1716. DOI: 10.1063/1.1840925  0.461
1967 Peyerimhoff SD, Buenker RJ. Geometry of Ozone and Azide Ion in Ground and Certain Excited States The Journal of Chemical Physics. 47: 1953-1966. DOI: 10.1063/1.1712223  0.552
1967 Peyerimhoff SD. Relationships between AB2 and HnAB2 Molecular Spectra and Geometry: Accurate SCF MO and CI Calculations for Various States of HCOO− The Journal of Chemical Physics. 47: 349-359. DOI: 10.1063/1.1711898  0.597
1967 Peyerimhoff SD, Buenker RJ. Ab initio study of the molecular geometry and properties of nitrosyl fluoride Theoretica Chimica Acta. 9: 103-115. DOI: 10.1007/Bf00529944  0.517
1966 Buenker RJ, Peyerimhoff SD, Allen LC, Whitten JL. Geometry of Molecules. II. Diborane and Ethane The Journal of Chemical Physics. 45: 2835-2847. DOI: 10.1063/1.1728036  0.471
1966 Peyerimhoff SD, Buenker RJ, Allen LC. Geometry of Molecules. I. Wavefunctions for Some Six‐ and Eight‐Electron Polyhydrides The Journal of Chemical Physics. 45: 734-749. DOI: 10.1063/1.1727634  0.45
1966 Buenker RJ, Peyerimhoff SD. Geometry of Molecules. III. F2O, Li2O, FOH, LiOH The Journal of Chemical Physics. 45: 3682-3700. DOI: 10.1063/1.1727388  0.475
1965 Peyerimhoff S. Hartree—Fock—Roothaan Wavefunctions, Potential Curves, and Charge‐Density Contours for the HeH+(X1Σ+) and NeH+(X1Σ+) Molecule Ions Journal of Chemical Physics. 43: 998-1010. DOI: 10.1063/1.1696884  0.487
Show low-probability matches.