| Year |
Citation |
Score |
| 2014 |
Sokolov AY, Schaefer HF, Kutzelnigg W. Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+). The Journal of Chemical Physics. 141: 074111. PMID 25149779 DOI: 10.1063/1.4892946 |
0.335 |
|
| 2013 |
Kutzelnigg W. Expansion of a wave function in a Gaussian basis. I. Local versus global approximation International Journal of Quantum Chemistry. 113: 203-217. DOI: 10.1002/Qua.24224 |
0.324 |
|
| 2012 |
Kutzelnigg W. Separation of strong (bond-breaking) from weak (dynamical) correlation Chemical Physics. 401: 119-124. DOI: 10.1016/J.Chemphys.2011.10.020 |
0.326 |
|
| 2012 |
Kutzelnigg W. Solved and unsolved problems in relativistic quantum chemistry Chemical Physics. 395: 16-34. DOI: 10.1016/J.Chemphys.2011.06.001 |
0.323 |
|
| 2011 |
Sun Q, Liu W, Kutzelnigg W. Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations Theoretical Chemistry Accounts. 129: 423-436. DOI: 10.1007/S00214-010-0876-6 |
0.367 |
|
| 2010 |
Simmonett AC, Wilke JJ, Schaefer HF, Kutzelnigg W. Density cumulant functional theory: first implementation and benchmark results for the DCFT-06 model. The Journal of Chemical Physics. 133: 174122. PMID 21054021 DOI: 10.1063/1.3503657 |
0.344 |
|
| 2010 |
Kutzelnigg W. An alternative hierarchy of electron correlation beyond the electron pair approximation. The Journal of Physical Chemistry. A. 114: 8913-22. PMID 20586437 DOI: 10.1021/Jp104568G |
0.316 |
|
| 2009 |
Kutzelnigg W, Liu W. Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation. The Journal of Chemical Physics. 131: 044129. PMID 19655859 DOI: 10.1063/1.3185400 |
0.307 |
|
| 2009 |
Kutzelnigg W. How many‐body perturbation theory (MBPT) has changed quantum chemistry International Journal of Quantum Chemistry. 109: 3858-3884. DOI: 10.1002/Qua.22384 |
0.319 |
|
| 2008 |
Kutzelnigg W. The principle-quantum-number (and the radial-quantum-number) expansion of the correlation energy of two-electron atoms. Physical Chemistry Chemical Physics : Pccp. 10: 3460-8. PMID 18535730 DOI: 10.1039/B805284K |
0.323 |
|
| 2008 |
Jaquet R, Kutzelnigg W. Non-adiabatic theory in terms of a single potential energy surface. The vibration–rotation levels of H2+ and D2+ Chemical Physics. 346: 69-76. DOI: 10.1016/J.Chemphys.2008.02.068 |
0.363 |
|
| 2008 |
Kutzelnigg W, Liu W. Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis Chemical Physics. 349: 133-146. DOI: 10.1016/J.Chemphys.2008.01.056 |
0.331 |
|
| 2008 |
Kutzelnigg W. Relativistic corrections to the partial wave expansion of two-electron atoms† International Journal of Quantum Chemistry. 108: 2280-2290. DOI: 10.1002/Qua.21747 |
0.352 |
|
| 2007 |
Kutzelnigg W. Completeness of a kinetically balanced Gaussian basis. The Journal of Chemical Physics. 126: 201103. PMID 17552746 DOI: 10.1063/1.2744018 |
0.303 |
|
| 2007 |
Liu W, Kutzelnigg W. Quasirelativistic theory. II. Theory at matrix level. The Journal of Chemical Physics. 126: 114107. PMID 17381196 DOI: 10.1063/1.2710258 |
0.31 |
|
| 2007 |
Kutzelnigg W. What I like about Hückel theory. Journal of Computational Chemistry. 28: 25-34. PMID 17103368 DOI: 10.1002/Jcc.20470 |
0.321 |
|
| 2007 |
Kutzelnigg W. Which masses are vibrating or rotating in a molecule Molecular Physics. 105: 2627-2647. DOI: 10.1080/00268970701604671 |
0.347 |
|
| 2006 |
Kutzelnigg W. Density-cumulant functional theory. The Journal of Chemical Physics. 125: 171101. PMID 17100419 DOI: 10.1063/1.2387955 |
0.348 |
|
| 2006 |
Kutzelnigg W, Jaquet R. Explicitly correlated potential energy surface of H3+, including relativistic and adiabatic corrections. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 364: 2855-74; discussion . PMID 17015373 DOI: 10.1098/Rsta.2006.1871 |
0.353 |
|
| 2006 |
Kutzelnigg W, Liu W. Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator Molecular Physics. 104: 2225-2240. DOI: 10.1080/00268970600662481 |
0.337 |
|
| 2006 |
Kutzelnigg W, Liu W. Response to “Comment on ‘Quasirelativistic theory equivalent to fully relativistic theory’ ” [J. Chem. Phys. 123, 241102 (2005)] Journal of Chemical Physics. 125: 107102. DOI: 10.1063/1.2338034 |
0.312 |
|
| 2006 |
Kutzelnigg W. Density functional theory in terms of a Legendre transformation for beginners Journal of Molecular Structure-Theochem. 768: 163-173. DOI: 10.1016/J.Theochem.2006.05.012 |
0.307 |
|
| 2005 |
Kutzelnigg W, Mukherjee D. Minimal parametrization of an n-electron state Physical Review A. 71: 22502. DOI: 10.1103/Physreva.71.022502 |
0.355 |
|
| 2004 |
Kutzelnigg W, Mukherjee D. Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. III. Systems of noninteracting electrons. The Journal of Chemical Physics. 120: 7340-9. PMID 15267644 DOI: 10.1063/1.1652465 |
0.346 |
|
| 2004 |
Mukherjee D, Kutzelnigg W. Some comments on the coupled cluster with generalized singles and doubles (CCGSD) ansatz Chemical Physics Letters. 397: 174-179. DOI: 10.1016/J.Cplett.2004.08.100 |
0.338 |
|
| 2003 |
Kutzelnigg W. Diamagnetism in relativistic theory Physical Review A. 67: 32109. DOI: 10.1103/Physreva.67.032109 |
0.336 |
|
| 2003 |
Kutzelnigg W. n‐Electron problem and its formulation in terms of k‐particle density cumulants International Journal of Quantum Chemistry. 95: 404-423. DOI: 10.1002/Qua.10751 |
0.33 |
|
| 2002 |
Kutzelnigg W. Perturbation Theory of Relativistic Effects Theoretical and Computational Chemistry. 11: 664-757. DOI: 10.1016/S1380-7323(02)80038-3 |
0.353 |
|
| 2000 |
Liu W, Kutzelnigg W, Wüllen Cv. Relativistic MCSCF by means of quasidegenerate direct perturbation theory. II. Preliminary applications Journal of Chemical Physics. 112: 3559-3571. DOI: 10.1063/1.480510 |
0.347 |
|
| 2000 |
Kutzelnigg W, Liu W. Relativistic MCSCF by means of quasidegenerate direct perturbation theory. I. Theory Journal of Chemical Physics. 112: 3540-3558. DOI: 10.1063/1.480509 |
0.344 |
|
| 2000 |
Müller H, Kutzelnigg W. CC-R12 calculations on the lowest stationary points of the H5+ energy surface Physical Chemistry Chemical Physics. 2: 2061-2066. DOI: 10.1039/B001106L |
0.302 |
|
| 2000 |
Kutzelnigg W, Herigonte Pv. Electron Correlation at the Dawn of The 21st century Advances in Quantum Chemistry. 36: 185-229. DOI: 10.1016/S0065-3276(08)60484-0 |
0.358 |
|
| 2000 |
Kutzelnigg W, Mukherjee D. Direct determination of the cumulants of the reduced density matrices Chemical Physics Letters. 317: 567-574. DOI: 10.1016/S0009-2614(99)01410-4 |
0.308 |
|
| 1999 |
Kutzelnigg W, Mukherjee D. Cumulant expansion of the reduced density matrices The Journal of Chemical Physics. 110: 2800-2809. DOI: 10.1063/1.478189 |
0.303 |
|
| 1999 |
Kutzelnigg W. Ab initio calculation of NMR shielding tensors with applications in structural chemistry Journal of Molecular Structure-Theochem. 463: 200. DOI: 10.1016/S0166-1280(99)00019-6 |
0.305 |
|
| 1999 |
Klopper W, Kutzelnigg W, Müller H, Noga J, Vogtner S. Extremal Electron Pairs — Application to Electron Correlation, Especially the R12 Method Topics in Current Chemistry. 203: 21-42. DOI: 10.1007/3-540-48972-X_2 |
0.322 |
|
| 1999 |
Kutzelnigg W. Relativistic Corrections To Magnetic Properties Journal of Computational Chemistry. 20: 1199-1219. DOI: 10.1002/(Sici)1096-987X(199909)20:12<1199::Aid-Jcc2>3.0.Co;2-8 |
0.314 |
|
| 1998 |
Kutzelnigg W. Almost variational coupled cluster theory Molecular Physics. 94: 65-71. DOI: 10.1080/00268979809482295 |
0.305 |
|
| 1998 |
Cencek W, Rychlewski J, Jaquet R, Kutzelnigg W. Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. I. Calculation of the potential points Journal of Chemical Physics. 108: 2831-2836. DOI: 10.1063/1.475702 |
0.357 |
|
| 1998 |
Müller H, Franke R, Vogtner S, Jaquet R, Kutzelnigg W. Toward spectroscopic accuracy of ab initio calculations of vibrational frequencies and related quantities: a case study of the HF molecule Theoretical Chemistry Accounts. 100: 85-102. DOI: 10.1007/S002140050369 |
0.355 |
|
| 1997 |
MuLLER H, Kutzelnigg W, Noga J. A CCSD(T)-R12 study of the ten-electron systems Ne, F-, HF, H2O, NH3, NH4+ and CH4 Molecular Physics. 92: 535-546. DOI: 10.1080/002689797170284 |
0.326 |
|
| 1997 |
Kutzelnigg W, Mukherjee D. Normal order and extended Wick theorem for a multiconfiguration reference wave function Journal of Chemical Physics. 107: 432-449. DOI: 10.1063/1.474405 |
0.305 |
|
| 1997 |
Ottschofski E, Kutzelnigg W. Direct perturbation theory of relativistic effects for explicitly correlated wave functions: The He isoelectronic series Journal of Chemical Physics. 106: 6634-6646. DOI: 10.1063/1.473663 |
0.373 |
|
| 1997 |
Müller H, Kutzelnigg W, Noga J, Klopper W. Ch5+ : The Story Goes On. An Explicitly Correlated Coupled-Cluster Study Journal of Chemical Physics. 106: 1863-1869. DOI: 10.1063/1.473340 |
0.311 |
|
| 1997 |
Cencek W, Kutzelnigg W. Accurate adiabatic correction for the hydrogen molecule using the Born-Handy formula Chemical Physics Letters. 266: 383-387. DOI: 10.1016/S0009-2614(97)00017-1 |
0.311 |
|
| 1996 |
Cencek W, Kutzelnigg W. Accurate relativistic energies of one‐ and two‐electron systems using Gaussian wave functions Journal of Chemical Physics. 105: 5878-5885. DOI: 10.1063/1.472429 |
0.343 |
|
| 1996 |
Kaupp M, Wüllen Cv, Franke R, Schmitz aF, Kutzelnigg W. The Structure of XeF6 and of Compounds Isoelectronic with It. A Challenge to Computational Chemistry and to the Qualitative Theory of the Chemical Bond Journal of the American Chemical Society. 118: 11939-11950. DOI: 10.1021/Ja9621556 |
0.38 |
|
| 1996 |
Kutzelnigg W, Morgan JD. Hund's rules European Physical Journal D. 36: 197-214. DOI: 10.1007/Bf01426405 |
0.311 |
|
| 1996 |
Kutzelnigg W. Friedrich Hund and Chemistry Angewandte Chemie. 35: 572-586. DOI: 10.1002/Anie.199605721 |
0.361 |
|
| 1995 |
Noga J, Tunega D, Klopper W, Kutzelnigg W. The performance of the explicitly correlated coupled cluster method. I. The four‐electron systems Be, Li−, and LiH Journal of Chemical Physics. 103: 309-320. DOI: 10.1063/1.469643 |
0.329 |
|
| 1995 |
Ottschofski E, Kutzelnigg W. Relativistic Hartree-Fock by means of stationary direct perturbation theory. II. Ground states of rare gas atoms Journal of Chemical Physics. 102: 1752-1757. DOI: 10.1063/1.468702 |
0.332 |
|
| 1995 |
Kutzelnigg W, Ottschofski E, Franke R. Relativistic Hartree–Fock by means of stationary direct perturbation theory. I. General theory Journal of Chemical Physics. 102: 1740-1751. DOI: 10.1063/1.468701 |
0.35 |
|
| 1995 |
Kutzelnigg W, Fleischer U, Frick F, Hoffbauer W, Jansen M, Grimmer AR. 31P Mas-Nmr An Phosphoroxidsulfiden : Experimentelle Bestimmung Und Quantenchemische Berechnung Der Tensoren Der Chemischen Verschiebung Zeitschrift FüR Anorganische Und Allgemeine Chemie. 621: 2012-2020. DOI: 10.1002/Zaac.19956211206 |
0.348 |
|
| 1994 |
Fleischer U, Krüger K, Grossmann G, Kutzelnigg W. Nuclear Magnetic Shielding Tensors in Phosphorus Containing Ring Systems. A Theoretical Study Phosphorus, Sulfur, and Silicon and the Related Elements. 93: 217-220. DOI: 10.1080/10426509408021820 |
0.302 |
|
| 1994 |
Wüllen Cv, Fleischer U, Kutzelnigg W. Comment on ‘Theoretical calculations of the nuclear magnetic shielding tensors for the ethylenic carbon atoms in cyclopropenes’ Molecular Physics. 81: 1373-1382. DOI: 10.1080/00268979400100931 |
0.356 |
|
| 1994 |
Noga J, Kutzelnigg W. Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates Journal of Chemical Physics. 101: 7738-7762. DOI: 10.1063/1.468266 |
0.331 |
|
| 1994 |
Röhse R, Kutzelnigg W, Jaquet R, Klopper W. Potential energy surface of the H+3 ground state in the neighborhood of the minimum with microhartree accuracy and vibrational frequencies derived from it Journal of Chemical Physics. 101: 2231-2243. DOI: 10.1063/1.467663 |
0.361 |
|
| 1994 |
Gudat D, Hoffbauer W, Niecke E, Schoeller WW, Fleischer U, Kutzelnigg W. Phosphorus-31 solid-state NMR study of iminophosphines: Influence of electronic Structure and configuration of the double bond on phosphorus shielding Journal of the American Chemical Society. 116: 7325-7331. DOI: 10.1021/Ja00095A041 |
0.324 |
|
| 1994 |
Krüger K, Grossmann G, Fleischer U, Franke R, Kutzelnigg W. Ab initio IGLO calculations of31P NMR shielding tensors of thiophosphoryl compounds. I—dithiadiphosphetanes and dithioxophosphoranes Magnetic Resonance in Chemistry. 32: 596-604. DOI: 10.1002/Mrc.1260321006 |
0.34 |
|
| 1993 |
Fleischer U, Kutzelnigg W. IGLO Calculations of Phosphorus NMR Chemical Shifts Phosphorus Sulfur and Silicon and the Related Elements. 77: 105-108. DOI: 10.1080/10426509308045630 |
0.339 |
|
| 1993 |
Röhse R, Klopper W, Kutzelnigg W. Configuration interaction calculations with terms linear in the interelectronic coordinate for the ground state of H+3. A benchmark study Journal of Chemical Physics. 99: 8830-8839. DOI: 10.1063/1.465551 |
0.331 |
|
| 1993 |
Morgan JD, Kutzelnigg W. Hund's rules, the alternating rule, and symmetry holes The Journal of Physical Chemistry. 97: 2425-2434. DOI: 10.1021/J100112A051 |
0.309 |
|
| 1993 |
Wüllen Cv, Kutzelnigg W. The MC-IGLO method Chemical Physics Letters. 205: 563-571. DOI: 10.1016/0009-2614(93)80013-F |
0.351 |
|
| 1993 |
Kutzelnigg W. Stationary perturbation theory II. Electron correlation and its effect on properties Theoretical Chemistry Accounts. 86: 41-81. DOI: 10.1007/Bf01113515 |
0.362 |
|
| 1992 |
Kutzelnigg W, Morgan JD. Rates of convergence of the partial‐wave expansions of atomic correlation energies Journal of Chemical Physics. 96: 4484-4508. DOI: 10.1063/1.462811 |
0.308 |
|
| 1992 |
Franke R, Kutzelnigg W. Perturbative relativistic calculations for one-electron systems in a Gaussian basis Chemical Physics Letters. 199: 561-566. DOI: 10.1016/0009-2614(92)85010-8 |
0.368 |
|
| 1992 |
Kutzelnigg W. Stationary perturbation theory. I : Survey of basic concepts Theoretical Chemistry Accounts. 83: 263-312. DOI: 10.1007/Bf01132835 |
0.335 |
|
| 1991 |
Termath V, Klopper W, Kutzelnigg W. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second‐order Mo/ller–Plesset (MP2‐R12) calculations on molecules of first row atoms Journal of Chemical Physics. 94: 2002-2019. DOI: 10.1063/1.459922 |
0.352 |
|
| 1991 |
Kutzelnigg W, Klopper W. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory Journal of Chemical Physics. 94: 1985-2001. DOI: 10.1063/1.459921 |
0.369 |
|
| 1991 |
Fleischer U, Schindler M, Kutzelnigg W. Iglo calculations of 19F-NMR chemical shifts Journal of Fluorine Chemistry. 54: 364. DOI: 10.1016/S0022-1139(00)83873-7 |
0.324 |
|
| 1991 |
Schmitz F, Kutzelnigg W. Quantum chemical calculations on the problem of 'stereochemically active' electron pairs Journal of Fluorine Chemistry. 54: 353. DOI: 10.1016/S0022-1139(00)83862-2 |
0.364 |
|
| 1991 |
Klopper W, Röhse R, Kutzelnigg W. CID and CEPA calculations with linear r12 terms Chemical Physics Letters. 178: 455-461. DOI: 10.1016/0009-2614(91)87002-S |
0.343 |
|
| 1990 |
Klopper W, Kutzelnigg W. MP2-R12 calculations on the relative stability of carbocations The Journal of Physical Chemistry. 94: 5625-5630. DOI: 10.1021/J100377A040 |
0.33 |
|
| 1990 |
Kutzelnigg W. Perturbation theory of relativistic corrections European Physical Journal D. 15: 27-50. DOI: 10.1007/Bf01436910 |
0.355 |
|
| 1989 |
Kutzelnigg W, Mukherjee D. Time‐independent theory of one‐particle Green’s functions Journal of Chemical Physics. 90: 5578-5594. DOI: 10.1063/1.456411 |
0.316 |
|
| 1989 |
Kutzelnigg W. Ab initio calculation of molecular properties Journal of Molecular Structure-Theochem. 202: 11-61. DOI: 10.1016/0166-1280(89)87003-4 |
0.382 |
|
| 1988 |
Kutzelnigg W. Orthogonal and non-orthogonal hybrids Journal of Molecular Structure-Theochem. 169: 403-419. DOI: 10.1016/0166-1280(88)80273-2 |
0.315 |
|
| 1988 |
Kutzelnigg W. Present and future trends in quantum chemical calculations Journal of Molecular Structure-Theochem. 181: 33-54. DOI: 10.1016/0166-1280(88)80028-9 |
0.361 |
|
| 1988 |
Kutzelnigg W. Origin and meaning of the Fermi contact interaction Theoretical Chemistry Accounts. 73: 173-200. DOI: 10.1007/Bf00528203 |
0.336 |
|
| 1988 |
Kutzelnigg W. Ab‐initio Molecular Orbital Theory. Von W. J. Hehre. L. Radom. P. von R. Schleyer und J. A. Pople. Wiley, Chichester 1986. XVIII, 548 S., geb. £ 81.80. – ISBN 0‐47181241‐2 Angewandte Chemie. 100: 312-312. DOI: 10.1002/Ange.19881000240 |
0.303 |
|
| 1987 |
Kutzelnigg W. The relativistic many body problem in molecular theory Physica Scripta. 36: 416-431. DOI: 10.1088/0031-8949/36/3/007 |
0.36 |
|
| 1987 |
Fleischer U, Schindler M, Kutzelnigg W. Theory of 31P Chemical Shifts Phosphorus Sulfur and Silicon and the Related Elements. 30: 673-673. DOI: 10.1080/03086648708079167 |
0.318 |
|
| 1987 |
Fleischer U, Schindler M, Kutzelnigg W. Magnetic properties in terms of localized quantities. VI. Small hydrides, fluorides, and homonuclear molecules of phosphorus and silicon Journal of Chemical Physics. 86: 6337-6347. DOI: 10.1063/1.452419 |
0.311 |
|
| 1987 |
Klopper W, Kutzelnigg W. Møller-plesset calculations taking care of the correlation CUSP Chemical Physics Letters. 134: 17-22. DOI: 10.1016/0009-2614(87)80005-2 |
0.349 |
|
| 1986 |
Klopper W, Kutzelnigg W. Gaussian basis sets and the nuclear cusp problem Journal of Molecular Structure-Theochem. 135: 339-356. DOI: 10.1016/0166-1280(86)80068-9 |
0.306 |
|
| 1986 |
Kutzelnigg W, Reitz H, Durmaz S, Koch S. Direct calculation of energy differences, such as ionization potentials Journal of Chemical Sciences. 96: 177-194. DOI: 10.1007/Bf02974150 |
0.368 |
|
| 1985 |
Kutzelnigg W. r12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l Theoretical Chemistry Accounts. 68: 445-469. DOI: 10.1007/Bf00527669 |
0.338 |
|
| 1985 |
Orendt AM, Facelli JC, Grant DM, Michl J, Walker FH, Dailey WP, Waddell ST, Wiberg KB, Schindler M, Kutzelnigg W. Low temperature 13C NMR magnetic resonance in solids 4. Cyclopropane, bicyclo[1.1.0]butane and [1.1.1] propellane Theoretica Chimica Acta. 68: 421-430. DOI: 10.1007/Bf00527667 |
0.335 |
|
| 1984 |
Kutzelnigg W. Quantum chemistry in Fock space. III. Particle‐hole formalism Journal of Chemical Physics. 80: 822-830. DOI: 10.1063/1.446736 |
0.352 |
|
| 1984 |
Kutzelnigg W. Basis set expansion of the dirac operator without variational collapse International Journal of Quantum Chemistry. 25: 107-129. DOI: 10.1002/Qua.560250112 |
0.321 |
|
| 1983 |
Wallmeier H, Kutzelnigg W. Basis-set expansion of the Dirac equation without variational collapse: Numerical test of the forth-back free-particle Foldy-Wouthuysen transformation Physical Review A. 28: 3092-3094. DOI: 10.1103/Physreva.28.3092 |
0.337 |
|
| 1983 |
Schindler M, Kutzelnigg W. Theory of magnetic susceptibilities and N.M.R. chemical shifts in terms of localized quantities Molecular Physics. 48: 781-798. DOI: 10.1080/00268978300100581 |
0.339 |
|
| 1982 |
Kutzelnigg W, Schwarz WHE. Formation of the chemical bond and orbital contraction Physical Review A. 26: 2361-2367. DOI: 10.1103/Physreva.26.2361 |
0.33 |
|
| 1982 |
Kutzelnigg W. Quantum chemistry in Fock space. I. The universal wave and energy operators Journal of Chemical Physics. 77: 3081-3097. DOI: 10.1063/1.444231 |
0.313 |
|
| 1982 |
Schindler M, Kutzelnigg W. Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules Journal of Chemical Physics. 76: 1919-1933. DOI: 10.1063/1.443165 |
0.339 |
|
| 1980 |
Meyer W, Hariharan PC, Kutzelnigg W. Refined abinitio calculation of the potential energy surface of the He–H2 interaction with special emphasis to the region of the van der Waals minimum Journal of Chemical Physics. 73: 1880-1897. DOI: 10.1063/1.440324 |
0.318 |
|
| 1980 |
Kutzelnigg W. The ‘‘primitive’’ wave function in the theory of intermolecular interactions Journal of Chemical Physics. 73: 343-359. DOI: 10.1063/1.439880 |
0.357 |
|
| 1980 |
Kutzelnigg W. Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities Israel Journal of Chemistry. 19: 193-200. DOI: 10.1002/Ijch.198000020 |
0.317 |
|
| 1979 |
Maeder F, Kutzelnigg W. Natural states of interacting systems and their use for the calculation of intermolecular forces. IV. Calculation of van der Waals coefficients between one- and two-valence-electron atoms in their ground states, as well as of polarizabilities, oscillator strength sums and related quantities, including correlation effects Chemical Physics. 42: 95-112. DOI: 10.1016/0301-0104(79)85171-X |
0.333 |
|
| 1979 |
Reitz H, Kutzelnigg W. Direct calculation of energy differences by a common unitary transformation of two model states, with application to ionization potentials Chemical Physics Letters. 66: 111-115. DOI: 10.1016/0009-2614(79)80379-6 |
0.345 |
|
| 1978 |
Maeder F, Kutzelnigg W. Natural states of interacting systems and their use for the calculation of intermolecular forces. II. Natural states in the asymptotic 1/R expansion Chemical Physics. 32: 457-469. DOI: 10.1016/0301-0104(78)85027-7 |
0.361 |
|
| 1978 |
Kutzelnigg W, Maeder F. Natural states of interacting systems and their use for the calculation of intermolecular forces.: I. General theory of the natural states of interacting systems Chemical Physics. 32: 451-455. DOI: 10.1016/0301-0104(78)85026-5 |
0.307 |
|
| 1978 |
Kutzelnigg W. Asymptotic behavior of the primitive function of different “symmetry‐adapted” perturbation schemes for the H 2+ ground state International Journal of Quantum Chemistry. 14: 101-120. DOI: 10.1002/Qua.560140110 |
0.325 |
|
| 1977 |
Kutzelnigg W. Quantum chemical studies of CO, CS and related double bonds Pure and Applied Chemistry. 49: 981-1000. DOI: 10.1351/Pac197749070981 |
0.322 |
|
| 1977 |
Driessler F, Kutzelnigg W. Analysis of the chemical bond Theoretical Chemistry Accounts. 43: 307-328. DOI: 10.1007/Bf00548687 |
0.341 |
|
| 1977 |
Kutzelnigg W, Meunier A, Lévy B, Berthier G. On the dependence of the energy given by a CI limited to double substitutions with respect to the number of electrons International Journal of Quantum Chemistry. 12: 777-779. DOI: 10.1002/Qua.560120414 |
0.487 |
|
| 1976 |
Maeder F, Kutzelnigg W. Ab-initio calculation of van der waals constants (C6, C8, C10) for two-valence-electron atoms, including correlation effects Chemical Physics Letters. 37: 285-290. DOI: 10.1016/0009-2614(76)80216-3 |
0.316 |
|
| 1975 |
Ahlrichs R, Lischka H, Zurawski B, Kutzelnigg W. PNO–CI (pair‐natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6 Journal of Chemical Physics. 63: 4685-4694. DOI: 10.1063/1.431254 |
0.544 |
|
| 1975 |
Ahlrichs R, Driessler F, Lischka H, Staemmler V, Kutzelnigg W. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom Journal of Chemical Physics. 62: 1235-1247. DOI: 10.1063/1.430638 |
0.693 |
|
| 1975 |
Ahlrichs R, Lischka H, Staemmler V, Kutzelnigg W. PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states Journal of Chemical Physics. 62: 1225-1234. DOI: 10.1063/1.430637 |
0.677 |
|
| 1975 |
Hoheisel C, Kutzelnigg W. Ab initio calculation including electron correlation of the structure and binding energy of borane(5) and heptahydrodiborate(1-) ion Journal of the American Chemical Society. 97: 6970-6975. DOI: 10.1021/Ja00857A005 |
0.338 |
|
| 1975 |
Kutzelnigg W. Note on the perturbation theory of electron correlation Chemical Physics Letters. 35: 283-285. DOI: 10.1016/0009-2614(75)85333-4 |
0.334 |
|
| 1974 |
Dyczmons V, Kutzelnigg W. Ab initio calculations of small hydrides including electron correlation: XII. the ions CH ? 5 and CH ? 5 Theoretical Chemistry Accounts. 33: 239-247. DOI: 10.1007/Bf00551258 |
0.301 |
|
| 1973 |
Żurawski B, Ahlrichs R, Kutzelnigg W. Have the ions C2H+3 and C2H+5 classical or non-classical structure? Chemical Physics Letters. 21: 309-313. DOI: 10.1016/0009-2614(73)80142-3 |
0.322 |
|
| 1973 |
Driessler F, Ahlrichs R, Staemmler V, Kutzelnigg W. Ab-initio calculations on small hydrides including electron correlation: XI. Equilibrium geometries and other properties of CH3, CH 3 + , and CH 3 ? , and inversion barrier of CH 3 ? Theoretical Chemistry Accounts. 30: 315-326. DOI: 10.1007/Bf00527465 |
0.55 |
|
| 1973 |
Kutzelnigg W. The Physical Mechanism of the Chemical Bond Angewandte Chemie. 12: 546-562. DOI: 10.1002/Anie.197305461 |
0.361 |
|
| 1971 |
Gélus M, Ahlrichs R, Staemmler V, Kutzelnigg W. Ab initio calculations on small hydrides including Electron correlation Theoretical Chemistry Accounts. 21: 63-68. DOI: 10.1007/Bf00529089 |
0.605 |
|
| 1971 |
KUTZELNIGG W, DEL RE G, BERTHIER G. ChemInform Abstract: SIGMA- UND PI-ELEKTRONEN IN DER THEORETISCHEN ORGANISCHEN CHEMIE Chemischer Informationsdienst. Organische Chemie. 2: no-no. DOI: 10.1002/Chin.197145169 |
0.635 |
|
| 1970 |
Bingel WA, Kutzelnigg W. Symmetry Properties of Reduced Density Matrices and Natural p-States Advances in Quantum Chemistry. 5: 201-218. DOI: 10.1016/S0065-3276(08)60340-8 |
0.332 |
|
| 1970 |
Dyczmons V, Staemmler V, Kutzelnigg W. Near hartree-fock energy and equilibrium geometry of CH+5 Chemical Physics Letters. 5: 361-366. DOI: 10.1016/0009-2614(70)85167-3 |
0.346 |
|
| 1970 |
Kutzelnigg W, Gelus M. Potential curve of the Li2 ground state for large internuclear distances. A contribution to the understanding of interatomic forces Chemical Physics Letters. 7: 296-302. DOI: 10.1016/0009-2614(70)80313-X |
0.336 |
|
| 1970 |
Gelus M, Ahlrichs R, Staemmler V, Kutzelnigg W. Origin of the dimerization energy of BH3 to B2H6 Chemical Physics Letters. 7: 503-505. DOI: 10.1016/0009-2614(70)80159-2 |
0.313 |
|
| 1969 |
Kutzelnigg W. Simulation of the influence of the core electrons by a pseudopotential.: III. Calculation of the Van der waals forces between alkali atoms Chemical Physics Letters. 4: 435-440. DOI: 10.1016/0009-2614(69)85006-2 |
0.342 |
|
| 1969 |
Bingel WA, Koch RJ, Kutzelnigg W. Podrazhyeniye vliyaniya elyektronov atomnogo ostatka psyevdopotyentsialam. II. - Applications to some molecules with two and three atoms - Primyenyeniya k nyekotorym molyekulam s dvumya i tryemya atomami Acta Physica Academiae Scientiarum Hungaricae. 27: 323-344. DOI: 10.1007/Bf03156756 |
0.378 |
|
| 1968 |
Kutzelnigg W, Del Re G, Berthier G. Correlation coefficients for electronic wave functions Physical Review. 172: 49-59. DOI: 10.1103/Physrev.172.49 |
0.651 |
|
| 1968 |
Ahlrichs R, Kutzelnigg W. Direct Calculation of Approximate Natural Orbitals and Natural Expansion Coefficients of Atomic and Molecular Electronic Wavefunctions. II. Decoupling of the Pair Equations and Calculation of the Pair Correlation Energies for the Be and LiH Ground States Journal of Chemical Physics. 48: 1819-1832. DOI: 10.1063/1.1668917 |
0.373 |
|
| 1968 |
Kutzelnigg W, Koch RJ, Bingel WA. Simulation of the influence of the core electrons by a pseudopotential I. atoms with one and two valence electrons Chemical Physics Letters. 2: 197-201. DOI: 10.1016/0009-2614(68)85041-9 |
0.345 |
|
| 1968 |
Ahlrichs R, Kutzelnigg W. Ab-Initio Calculations of Small Hydrides including electron correlation: II. Preliminary results for the CH4 ground state Chemical Physics Letters. 1: 651-654. DOI: 10.1016/0009-2614(68)80109-5 |
0.335 |
|
| 1968 |
Ahlrichs R, Kutzelnigg W. Ab initio calculations on small hydrides including electron correlation: I. The BeH2 molecule in its ground state Theoretical Chemistry Accounts. 10: 377-387. DOI: 10.1007/Bf00528769 |
0.357 |
|
| 1968 |
Smith VH, Kutzelnigg W. Open- and closed-shell states in few-particle quantum mechanics. II. Classification of atomic states International Journal of Quantum Chemistry. 2: 553-562. DOI: 10.1002/Qua.560020411 |
0.493 |
|
| 1968 |
Kutzelnigg W, Smith VH. Open- and closed-shell states in few-particle quantum mechanics. I. Definitions International Journal of Quantum Chemistry. 2: 531-552. DOI: 10.1002/Qua.560020410 |
0.488 |
|
| 1967 |
Kutzelnigg W, Ahlrichs R, Labib-Iskander I, Bingel WA. The hartree-fock and the correlation energies of the H+3 ion and their dependence on the nuclear configuration Chemical Physics Letters. 1: 447-450. DOI: 10.1016/0009-2614(67)85071-1 |
0.335 |
|
| 1966 |
Ahlrichs R, Kutzelnigg W, Bingel WA. On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals - IV. Application to the ground state of the Hydrogen molecule in a one-center expansion Theoretica Chimica Acta. 5: 305-311. DOI: 10.1007/Bf00526136 |
0.387 |
|
| 1966 |
Ahlrichs R, Kutzelnigg W, Bingel WA. On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals - III. Refined treatment of the Helium-atom and the Helium-like ions Theoretica Chimica Acta. 5: 289-304. DOI: 10.1007/Bf00526135 |
0.308 |
|
| 1965 |
Kutzelnigg W, Smith VH. Lower Bounds for the Eigenvalues of First‐Order Density Matrices The Journal of Chemical Physics. 42: 2791-2795. DOI: 10.1063/1.1703239 |
0.495 |
|
| 1965 |
Kutzelnigg W. On the validity of the electron pair approximation for the Beryllium ground state Theoretical Chemistry Accounts. 3: 241-253. DOI: 10.1007/Bf00527720 |
0.318 |
|
| 1964 |
Kutzelnigg W, Smith VH. On Different Criteria for the Best Independent‐Particle Model Approximation The Journal of Chemical Physics. 41: 896-897. DOI: 10.1063/1.1725981 |
0.437 |
|
| 1964 |
Kutzelnigg W. Direct Determination of Natural Orbitals and Natural Expansion Coefficients of Many‐Electron Wavefunctions. I. Natural Orbitals in the Geminal Product Approximation Journal of Chemical Physics. 40: 3640-3647. DOI: 10.1063/1.1725065 |
0.324 |
|
| 1962 |
Kutzelnigg W, Mecke R. Spektroskopische Untersuchungen an organischen Ionen-V Die Struktur der Salze des Acetamids Spectrochimica Acta. 18: 549-560. DOI: 10.1016/S0371-1951(62)80165-9 |
0.537 |
|
| 1962 |
Mecke R, Kutzelnigg W. Über Harnstoffadduktbildung stellungsisomerer n‐Alkanderivate. Notiz zur Arbeit von G. Geiseler und P. Richter Chemische Berichte. 95: 1561-1561. DOI: 10.1002/Cber.19620950635 |
0.498 |
|
| 1961 |
Kutzelnigg W, Mecke R. Spektroskopische untersuchungen an organischen ionen-III. Das infrarot-spektrum und die struktur des thiohamstoff-kations (thiouromum-ions), des s-methyIthiouromum-ions, des thioacetamid-kations und des thioacetamid-kupfer(I)chlorid-komplexes Spectrochimica Acta. 17: 530-544. DOI: 10.1016/0371-1951(61)80107-0 |
0.547 |
|
| 1961 |
Kutzelnigg W, Mecke R. Spektroskopische Untersuchungen an organischen Ionen, IV. Die Struktur und das Schwingungsspektrum des Harnstoff‐Kations in normalen und anomalen Salzen Chemische Berichte. 94: 1706-1716. DOI: 10.1002/Cber.19610940703 |
0.519 |
|
| 1960 |
Mecke R, Kutzelnigg W. Spektroskopische Untersuchungen an organischen Ionen—II: Das Infrarot-Spektrum des Guanidinium-Ions in verschiedenen Salzen Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 16: 1225-1230. DOI: 10.1016/0371-1951(60)80228-7 |
0.54 |
|
| 1960 |
Mecke R, Kutzelnigg W. Spektroskopische Untersuchungen an organischen Ionen-I: Das Schwingungsspektrum des Acetamidinium- und des N-d4-Acetamidinium—Ions Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 16: 1216-1224. DOI: 10.1016/0371-1951(60)80227-5 |
0.551 |
|
| 1960 |
Kutzelnigg W, Nonnenmacher G, Mecke R. Zur KBr-Preßtechnik in der IR-Spektroskopie Chemische Berichte. 93: 1279-1283. DOI: 10.1002/Cber.19600930606 |
0.518 |
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