| Year |
Citation |
Score |
| 2017 |
Bumüller D, Hehn A, Waldt E, Ahlrichs R, Kappes MM, Schooss D. Ruthenium Cluster Structure Change Induced by Hydrogen Adsorption: Ru19– Journal of Physical Chemistry C. 121: 10645-10652. DOI: 10.1021/Acs.Jpcc.6B09521 |
0.357 |
|
| 2015 |
Waldt E, Hehn AS, Ahlrichs R, Kappes MM, Schooss D. Structural evolution of small ruthenium cluster anions. The Journal of Chemical Physics. 142: 024319. PMID 25591365 DOI: 10.1063/1.4905267 |
0.394 |
|
| 2014 |
Waldt E, Ahlrichs R, Kappes MM, Schooss D. Structures of medium-sized ruthenium clusters: the octahedral motif. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 862-5. PMID 24616205 DOI: 10.1002/Cphc.201400011 |
0.374 |
|
| 2014 |
Furche F, Ahlrichs R, Hättig C, Klopper W, Sierka M, Weigend F. Turbomole Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 91-100. DOI: 10.1002/wcms.1162 |
0.504 |
|
| 2013 |
Rapps T, Ahlrichs R, Waldt E, Kappes MM, Schooss D. On the structures of 55-atom transition-metal clusters and their relationship to the crystalline bulk. Angewandte Chemie (International Ed. in English). 52: 6102-5. PMID 23657978 DOI: 10.1002/Anie.201302165 |
0.354 |
|
| 2013 |
Rapps T, Ahlrichs R, Waldt E, Kappes MM, Schooss D. Inside Back Cover: On the Structures of 55‐Atom Transition‐Metal Clusters and Their Relationship to the Crystalline Bulk (Angew. Chem. Int. Ed. 23/2013) Angewandte Chemie. 52: 6111-6111. DOI: 10.1002/Anie.201303643 |
0.316 |
|
| 2012 |
Höfener S, Ahlrichs R, Knecht S, Visscher L. Relativistic and non-relativistic electronic molecular-structure calculations for dimers of 4p-, 5p-, and 6p-block elements. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 3952-7. PMID 23011906 DOI: 10.1002/Cphc.201200552 |
0.374 |
|
| 2012 |
Wiesel A, Drebov N, Rapps T, Ahlrichs R, Schwarz U, Kelting R, Weis P, Kappes MM, Schooss D. Structures of medium sized tin cluster anions. Physical Chemistry Chemical Physics : Pccp. 14: 234-45. PMID 22071636 DOI: 10.1039/C1Cp22874A |
0.368 |
|
| 2011 |
Drebov N, Weigend F, Ahlrichs R. Structures and properties of neutral gallium clusters: a theoretical investigation. The Journal of Chemical Physics. 135: 044314. PMID 21806126 DOI: 10.1063/1.3615501 |
0.336 |
|
| 2011 |
Drebov N, Ahlrichs R. Small clusters of aluminum and tin: highly correlated calculations and validation of density functional procedures. The Journal of Chemical Physics. 134: 124308. PMID 21456663 DOI: 10.1063/1.3571596 |
0.383 |
|
| 2011 |
Kelting R, Otterstätter R, Weis P, Drebov N, Ahlrichs R, Kappes MM. Structures and energetics of small lead cluster ions. The Journal of Chemical Physics. 134: 024311. PMID 21241103 DOI: 10.1063/1.3518040 |
0.401 |
|
| 2010 |
Drebov N, Oger E, Rapps T, Kelting R, Schooss D, Weis P, Kappes MM, Ahlrichs R. Structures of tin cluster cations Sn3(+) to Sn15(+). The Journal of Chemical Physics. 133: 224302. PMID 21171684 DOI: 10.1063/1.3514907 |
0.351 |
|
| 2010 |
Lechtken A, Drebov N, Ahlrichs R, Kappes MM, Schooss D. Communications: Tin cluster anions (Sn(n)-, n=18, 20, 23, and 25) comprise dimers of stable subunits. The Journal of Chemical Physics. 132: 211102. PMID 20528010 DOI: 10.1063/1.3442411 |
0.363 |
|
| 2010 |
Drebov N, Ahlrichs R. Structures of Al(n), its anions and cations up to n = 34: a theoretical investigation. The Journal of Chemical Physics. 132: 164703. PMID 20441301 DOI: 10.1063/1.3403692 |
0.356 |
|
| 2010 |
Weigend F, Ahlrichs R. Quantum chemical treatments of metal clusters. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 368: 1245-63. PMID 20156824 DOI: 10.1098/Rsta.2009.0268 |
0.357 |
|
| 2009 |
Coucouvanis D, Paital AR, Zhang Q, Lehnert N, Ahlrichs R, Fink K, Fenske D, Powell AK, Lan Y. Synthesis, electronic structure, and structural characterization of the new, "non-innocent" 4,5-dithio-catecholate ligand, its metal complexes, and their oxidized 4,5-dithio-o-quinone derivatives. Inorganic Chemistry. 48: 8830-44. PMID 19691301 DOI: 10.1021/Ic901002Y |
0.315 |
|
| 2009 |
Weigend F, Kattannek M, Ahlrichs R. Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods. The Journal of Chemical Physics. 130: 164106. PMID 19405560 DOI: 10.1063/1.3116103 |
0.303 |
|
| 2009 |
Oger E, Kelting R, Weis P, Lechtken A, Schooss D, Crawford NR, Ahlrichs R, Kappes MM. Small tin cluster anions: transition from quasispherical to prolate structures. The Journal of Chemical Physics. 130: 124305. PMID 19334828 DOI: 10.1063/1.3094320 |
0.364 |
|
| 2009 |
Sommer H, Drebov N, Eichhöfer A, Ahlrichs R, Fenske D. Syntheses, structures and theoretical investigations of [Li(thf) 4]2[Ti2Cu8S4(SPh) 10] and [Ti2Ag6S6Cl 2(PPhiPr2)6] European Journal of Inorganic Chemistry. 4329-4334. DOI: 10.1002/Ejic.200900581 |
0.313 |
|
| 2008 |
Nava P, Ahlrichs R. Theoretical investigation of clusters of phosphorus and arsenic: fascination and temptation of high symmetries. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 4039-45. PMID 18381713 DOI: 10.1002/Chem.200701927 |
0.58 |
|
| 2008 |
Crawford NR, Schrodt C, Rothenberger A, Shi W, Ahlrichs R. DFT modeling of silver disorder and mobility in the semiconductor cluster [Ag28S26(P(O)PhOMe)12(PPh3)12]. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 319-24. PMID 17990251 DOI: 10.1002/Chem.200701119 |
0.355 |
|
| 2007 |
Wiecko M, Roesky PW, Nava P, Ahlrichs R, Konchenko SN. Gallium(I)-alkaline earth metal donor-acceptor bonds. Chemical Communications (Cambridge, England). 927-9. PMID 17311123 DOI: 10.1039/B614165J |
0.466 |
|
| 2007 |
Koenig S, Eichhöfer A, Crawford NRM, Ahlrichs R, Fenske D. Synthesis, crystal structure and quantum chemical investigation of the phosphine-stabilized Ni-S-cluster [Ni32S24(PPh 3)10] | Synthese, Kristallstruktur und Quantenchemische Untersuchung des Phosphanstabilisierten Nickel-Schwefel Clusters [Ni32S 24(PPh3)10] Zeitschrift Fur Anorganische Und Allgemeine Chemie. 633: 713-716. DOI: 10.1002/Zaac.200600344 |
0.338 |
|
| 2007 |
Sevillano P, Fuhr O, Hampe O, Lebedkin S, Neiss C, Ahlrichs R, Fenske D, Kappes MM. Synthesis, characterization and quantum mechanical calculations of [Au 18Se8(dppthph)6]Cl2 European Journal of Inorganic Chemistry. 5163-5167. DOI: 10.1002/Ejic.200700870 |
0.371 |
|
| 2006 |
Gamer MT, Roesky PW, Konchenko SN, Nava P, Ahlrichs R. Al-Eu and Al-Yb donor-acceptor bonds. Angewandte Chemie (International Ed. in English). 45: 4447-51. PMID 16758496 DOI: 10.1002/Anie.200600423 |
0.467 |
|
| 2006 |
Sevillano P, Fuhr O, Kattannek M, Nava P, Hampe O, Lebedkin S, Ahlrichs R, Fenske D, Kappes MM. The phosphine-stabilized gold-arsenic clusters [Au19(AsnPr)8(dppe)6]Cl3, [Au10(AsnPr)4(dppe)4]Cl2, [Au17(AsnPr)6(As2nPr2)(dppm)6]Cl3, and [Au10(AsPh)4(dppe)4]Cl2: synthesis, characterization, and DFT calculations. Angewandte Chemie (International Ed. in English). 45: 3702-8. PMID 16680783 DOI: 10.1002/Anie.200504566 |
0.535 |
|
| 2006 |
Ahlrichs R, Crawford NRM, Eichhöfer A, Fenske D, Hampe O, Kappes MM, Olkowska-Oetzel J. Synthesis and structure of two ionic copper indium selenolate cluster complexes [As(C6H5)4]2[Cu 6In4(SeC6H5)16Cl 4] and [As(C6H5)4]-[Cu 7In4(SeC6H5)20] European Journal of Inorganic Chemistry. 345-350. DOI: 10.1002/Ejic.200500814 |
0.337 |
|
| 2006 |
Gamer MT, Roesky PW, Konchenko SN, Nava P, Ahlrichs R. Al-Eu- und Al-Yb-Donor-Acceptor-Bindungen Angewandte Chemie. 118: 4558-4561. DOI: 10.1002/Ange.200600423 |
0.501 |
|
| 2006 |
Sevillano P, Fuhr O, Kattannek M, Nava P, Hampe O, Lebedkin S, Ahlrichs R, Fenske D, Kappes MM. Die phosphanstabilisierten Gold-Arsen-Cluster [Au19(AsnPr)8(dppe)6]Cl3, [Au10(AsnPr)4(dppe)4]Cl2, [Au17(AsnPr)6(As2nPr2)(dppm)6]Cl3 und [Au10(AsPh)4(dppe)4]Cl2 – Synthese, Charakterisierung und DFT-Rechnungen Angewandte Chemie. 118: 3785-3791. DOI: 10.1002/Ange.200504566 |
0.563 |
|
| 2005 |
Weigend F, Ahlrichs R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Physical Chemistry Chemical Physics : Pccp. 7: 3297-305. PMID 16240044 DOI: 10.1039/B508541A |
0.33 |
|
| 2004 |
Weigend F, Schrodt C, Ahlrichs R. Atom distributions in binary atom clusters: a perturbational approach and its validation in a case study. The Journal of Chemical Physics. 121: 10380-4. PMID 15549917 DOI: 10.1063/1.1811079 |
0.315 |
|
| 2004 |
Gilb S, Jacobsen K, Schooss D, Furche F, Ahlrichs R, Kappes MM. Electronic photodissociation spectroscopy of Aun- x Xe (n = 7-11) versus time-dependent density functional theory prediction. The Journal of Chemical Physics. 121: 4619-27. PMID 15332892 DOI: 10.1063/1.1778385 |
0.624 |
|
| 2004 |
Ahlrichs R, Eichhöfer A, Fenske D, Hampe O, Kappes MM, Nava P, Olkowska-Oetzel J. Synthesis and structure of [Ag26In18S36Cl6(dppm)10(thf)4][InCl4(thf)]2--a combined approach of theory and experiment. Angewandte Chemie (International Ed. in English). 43: 3823-7. PMID 15258946 DOI: 10.1002/Anie.200460052 |
0.485 |
|
| 2004 |
Nava P, Han J, Ahlrichs R, Coucouvanis D. An evaluation by density functional theory of M-M interactions in organometallic clusters with the [Fe(3)MoS(3)](2+) cores. Inorganic Chemistry. 43: 3225-9. PMID 15132630 DOI: 10.1021/Ic0499392 |
0.519 |
|
| 2004 |
Huniar U, Ahlrichs R, Coucouvanis D. Density functional theory calculations and exploration of a possible mechanism of N2 reduction by nitrogenase. Journal of the American Chemical Society. 126: 2588-601. PMID 14982469 DOI: 10.1021/Ja030541Z |
0.336 |
|
| 2004 |
Furche F, Ahlrichs R. Erratum: “Time-dependent density functional methods for excited state properties” [J. Chem. Phys. 117, 7433 (2002)] The Journal of Chemical Physics. 121: 12772. DOI: 10.1063/1.1824903 |
0.563 |
|
| 2004 |
Nava P, Sierka M, Ahlrichs R. Effects of ligand coverage on properties of palladium clusters. A density functional theory study Physical Chemistry Chemical Physics. 6: 5338-5346. DOI: 10.1039/B413110J |
0.529 |
|
| 2004 |
Deglmann P, May K, Furche F, Ahlrichs R. Nuclear second analytical derivative calculations using auxiliary basis set expansions Chemical Physics Letters. 384: 103-107. DOI: 10.1016/J.Cplett.2003.11.080 |
0.582 |
|
| 2004 |
Ahlrichs R, Anson CE, Clerac R, Fenske D, Rothenberger A, Sierka M, Wieber S. Molecular alloys: Syntheses and structures of the copper-antimony clusters [Cu17Sb8(dppm)6(Ph2PCHPPh 2)] and [Cu20Sb10(PCy3)8] European Journal of Inorganic Chemistry. 2933-2936. DOI: 10.1002/Ejic.200400085 |
0.329 |
|
| 2003 |
Fichtner M, Engel J, Fuhr O, Glöss A, Rubner O, Ahlrichs R. The structure of magnesium alanate. Inorganic Chemistry. 42: 7060-6. PMID 14577773 DOI: 10.1021/Ic034160Y |
0.328 |
|
| 2003 |
Fliegl H, Köhn A, Hättig C, Ahlrichs R. Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene. Journal of the American Chemical Society. 125: 9821-7. PMID 12904048 DOI: 10.1021/Ja034433O |
0.629 |
|
| 2003 |
Weigend F, Furche F, Ahlrichs R. Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr Journal of Chemical Physics. 119: 12753-12762. DOI: 10.1063/1.1627293 |
0.605 |
|
| 2003 |
Sierka M, Hogekamp A, Ahlrichs R. Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation Journal of Chemical Physics. 118: 9136-9148. DOI: 10.1063/1.1567253 |
0.36 |
|
| 2003 |
Nava P, Sierka M, Ahlrichs R. Density functional study of palladium clusters Physical Chemistry Chemical Physics. 5: 3372-3381. DOI: 10.1039/B303347C |
0.574 |
|
| 2003 |
Coucouvanis D, Han J, Ahlrichs R, Nava P, Huniar U. Density functional theory calculations on the nitrogenase cofactor and synthetic analogs Journal of Inorganic Biochemistry. 96: 19. DOI: 10.1016/S0162-0134(03)80435-X |
0.525 |
|
| 2003 |
Vogel U, Sekar P, Ahlrichs R, Huniar U, Scheer M. An unusual bonding situation in a novel AuI-phosphido complex with a planar Au3p3 framework European Journal of Inorganic Chemistry. 1518-1522. DOI: 10.1002/Ejic.200390197 |
0.314 |
|
| 2002 |
Furche F, Ahlrichs R. Absolute configuration of D(2)-symmetric fullerene C(84). Journal of the American Chemical Society. 124: 3804-5. PMID 11942797 DOI: 10.1021/Ja012207D |
0.581 |
|
| 2002 |
Fan PD, Deglmann P, Ahlrichs R. Electron counts for face-bridged octahedral transition metal clusters. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 1059-67. PMID 11891892 DOI: 10.1002/1521-3765(20020301)8:5<1059::Aid-Chem1059>3.0.Co;2-V |
0.341 |
|
| 2002 |
Furche F, Ahlrichs R. Adiabatic time-dependent density functional methods for excited state properties Journal of Chemical Physics. 117: 7433-7447. DOI: 10.1063/1.1508368 |
0.59 |
|
| 2002 |
Furche F, Ahlrichs R, Weis P, Jacob C, Gilb S, Bierweiler T, Kappes MM. The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations Journal of Chemical Physics. 117: 6982-6990. DOI: 10.1063/1.1507582 |
0.616 |
|
| 2002 |
Deglmann P, Ahlrichs R, Tsereteli K. Theoretical studies of ligand-free cadmium selenide and related semiconductor clusters Journal of Chemical Physics. 116: 1585-1597. DOI: 10.1063/1.1427718 |
0.401 |
|
| 2002 |
Deglmann P, Furche F, Ahlrichs R. An efficient implementation of second analytical derivatives for density functional methods Chemical Physics Letters. 362: 511-518. DOI: 10.1016/S0009-2614(02)01084-9 |
0.589 |
|
| 2002 |
Grimme S, Furche F, Ahlrichs R. An improved method for density functional calculations of the frequency-dependent optical rotation Chemical Physics Letters. 361: 321-328. DOI: 10.1016/S0009-2614(02)00975-2 |
0.595 |
|
| 2002 |
Schrodt C, Weigend F, Ahlrichs R. Theoretical investigation of binary and ternary metal clusters derived from [Y10M]n- Zintl ions Zeitschrift Fur Anorganische Und Allgemeine Chemie. 628: 2478-2482. DOI: 10.1002/1521-3749(200211)628:11<2478::Aid-Zaac2478>3.0.Co;2-2 |
0.3 |
|
| 2001 |
Furche F, Ahlrichs R. Fullerene C80: Are there still more isomers? Journal of Chemical Physics. 114: 10362. DOI: 10.1063/1.1371500 |
0.622 |
|
| 2001 |
Köhn A, Weigend F, Ahlrichs R. Theoretical study on clusters of magnesium Physical Chemistry Chemical Physics. 3: 711-719. DOI: 10.1039/B007869G |
0.379 |
|
| 2000 |
Weigend F, Wirth S, Ahlrichs R, Fenske D. Synthesis, structures and theoretical investigation of Chemistry (Weinheim An Der Bergstrasse, Germany). 6: 545-51. PMID 10747422 DOI: 10.1002/(Sici)1521-3765(20000204)6:3<545::Aid-Chem545>3.0.Co;2-M |
0.313 |
|
| 2000 |
Schooss D, Gilb S, Kaller J, Kappes MM, Furche F, Köhn A, May K, Ahlrichs R. Erratum: “Photodissociation spectroscopy of Ag4+(N2)m, m=0–4” [J. Chem. Phys. 113, 5361 (2000)] The Journal of Chemical Physics. 113: 10413-10415. DOI: 10.1063/1.1329125 |
0.524 |
|
| 2000 |
Schooss D, Gilb S, Kaller J, Kappes MM, Furche F, Köhn A, May K, Ahlrichs R. Photodissociation spectroscopy of Ag4 +(N2)m, m = 0-4 Journal of Chemical Physics. 113: 5361-5371. DOI: 10.1063/1.1290028 |
0.609 |
|
| 2000 |
May K, Unterreiner BV, Dapprich S, Ahlrichs R. Structures and C-H bond energies of hydrogenated polycyclic aromatic hydrocarbons Physical Chemistry Chemical Physics. 2: 5089-5092. DOI: 10.1039/B005597M |
0.34 |
|
| 2000 |
May K, Dapprich S, Furche F, Unterreiner BV, Ahlrichs R. Structures, C-H and C-CH3 bond energies at borders of polycyclic aromatic hydrocarbons Physical Chemistry Chemical Physics. 2: 5084-5088. DOI: 10.1039/B005595F |
0.609 |
|
| 2000 |
Elliott SD, Ahlrichs R, Hampe O, Kappes MM. Auto-ionised products from the reaction of sodium clusters with dioxygen: Theory and experiment Physical Chemistry Chemical Physics. 2: 3415-3424. DOI: 10.1039/B003706K |
0.393 |
|
| 2000 |
Ahlrichs R, May K. Contracted all-electron Gaussian basis sets for atoms Rb to Xe Physical Chemistry Chemical Physics. 2: 943-945. DOI: 10.1039/A908859H |
0.338 |
|
| 2000 |
Furche F, Ahlrichs R, Wachsmann C, Weber E, Sobanski A, Vögtle F, Grimme S. Circular dichroism of helicenes investigated by time-dependent density functional theory Journal of the American Chemical Society. 122: 1717-1724. DOI: 10.1021/Ja991960S |
0.602 |
|
| 2000 |
Purath A, Dohmeier C, Ecker A, Köppe R, Krautscheid H, Schnöckel H, Ahlrichs R, Stoermer C, Friedrich J, Jutzi P. Synthesis and structure of a neutral SiAl14 cluster Journal of the American Chemical Society. 122: 6955-6959. DOI: 10.1021/Ja991890P |
0.365 |
|
| 2000 |
Ahlrichs R, Furche F, Grimme S. Comment on "assessment of exchange correlation functionals" [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160-166] Chemical Physics Letters. 325: 317-321. DOI: 10.1016/S0009-2614(00)00654-0 |
0.613 |
|
| 1999 |
von Hänisch C, Fenske D, Kattannek M, Ahlrichs R. [In] Angewandte Chemie (International Ed. in English). 38: 2736-2738. PMID 10508365 DOI: 10.1002/(Sici)1521-3773(19990917)38:18<2736::Aid-Anie2736>3.0.Co;2-A |
0.32 |
|
| 1999 |
Von Arnim M, Ahlrichs R. Geometry optimization in generalized natural internal coordinates Journal of Chemical Physics. 111: 9183-9190. DOI: 10.1063/1.479510 |
0.321 |
|
| 1999 |
Ahlrichs R, Elliott SD. Clusters of aluminium, a density functional study Physical Chemistry Chemical Physics. 1: 13-21. DOI: 10.1039/A807713D |
0.383 |
|
| 1999 |
Sauer J, Eichler U, Meier U, Schäfer A, Von Arnim M, Ahlrichs R. Absolute acidities and site specific properties of zeolite catalysts modelled by advanced computational chemistry technology Chemical Physics Letters. 308: 147-154. DOI: 10.1016/S0009-2614(99)00565-5 |
0.504 |
|
| 1999 |
Sauer J, Eichler U, Meier U, Schäfer A, von Arnim M, Ahlrichs R. Absolute acidities and site specific properties of zeolite catalysts modelled by advanced computational chemistry technology Chemical Physics Letters. 308: 147-154. DOI: 10.1016/S0009-2614(99)00565-5 |
0.348 |
|
| 1998 |
Elliott SD, Ahlrichs R. An ab initio study of the monoxides and dioxides of sodium Journal of Chemical Physics. 109: 4267-4280. DOI: 10.1063/1.477074 |
0.396 |
|
| 1998 |
Weigend F, Häser M, Patzelt H, Ahlrichs R. RI-MP2: Optimized auxiliary basis sets and demonstration of efficiency Chemical Physics Letters. 294: 143-152. DOI: 10.1016/S0009-2614(98)00862-8 |
0.382 |
|
| 1998 |
Eichkorn K, Ahlrichs R. Cadmium selenide semiconductor nanocrystals: A theoretical study Chemical Physics Letters. 288: 235-242. DOI: 10.1016/S0009-2614(98)00306-6 |
0.378 |
|
| 1998 |
Eichkorn K, Dehnen S, Ahlrichs R. Theoretical investigations of the influence of phosphine ligands on the structure of the compounds [Cu12S6(PR3)8] Chemical Physics Letters. 284: 287-292. DOI: 10.1016/S0009-2614(97)01413-9 |
0.386 |
|
| 1998 |
Von Arnim M, Ahlrichs R. Performance of parallel TURBOMOLE for density functional calculations Journal of Computational Chemistry. 19: 1746-1757. DOI: 10.1002/(Sici)1096-987X(19981130)19:15<1746::Aid-Jcc7>3.0.Co;2-N |
0.362 |
|
| 1997 |
Bauernschmitt R, Häser M, Treutler O, Ahlrichs R. Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions Chemical Physics Letters. 264: 573-578. DOI: 10.1016/S0009-2614(96)01343-7 |
0.356 |
|
| 1997 |
Eichkorn K, Weigend F, Treutler O, Ahlrichs R. Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials Theoretical Chemistry Accounts. 97: 119-124. DOI: 10.1007/S002140050244 |
0.362 |
|
| 1997 |
Von Hänisch C, Fenske D, Weigend F, Ahlrichs R. A square As4 and a prismatic As6 structure as complex ligands Chemistry - a European Journal. 3: 1494-1498. DOI: 10.1002/Chem.19970030917 |
0.323 |
|
| 1996 |
Schäfer A, Kollwitz M, Ahlrichs R. Electronic excitation energies in copper selenide clusters Journal of Chemical Physics. 104: 7113-7121. DOI: 10.1063/1.471404 |
0.38 |
|
| 1996 |
Irle S, Lischka H, Eichkorn K, Ahlrichs R. Lithium- and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons - A density functional study Chemical Physics Letters. 257: 592-600. DOI: 10.1016/0009-2614(96)00605-7 |
0.337 |
|
| 1996 |
Bauernschmitt R, Ahlrichs R. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory Chemical Physics Letters. 256: 454-464. DOI: 10.1016/0009-2614(96)00440-X |
0.362 |
|
| 1996 |
Dehnen S, Schäfer A, Ahlrichs R, Fenske D. An ab initio study of structures and energetics of copper sulfide clusters Chemistry - a European Journal. 2: 429-435. DOI: 10.1002/Chem.19960020412 |
0.396 |
|
| 1995 |
Ochsenfeld C, Gauss J, Ahlrichs R. An ab initio treatment of the electronic absorption spectra of excess-electron alkali halide clusters Nan+1Cln up to Na18Cl17 The Journal of Chemical Physics. 103: 7401-7407. DOI: 10.1063/1.470311 |
0.591 |
|
| 1995 |
Eichkorn K, Schneider U, Ahlrichs R. An ab initio investigation of structure and energetics of clusters Mg nCl2n The Journal of Chemical Physics. 102: 7557-7563. DOI: 10.1063/1.469087 |
0.379 |
|
| 1995 |
Loos D, Eichkorn K, Magull J, Ahlrichs R, Schnöckel H. [Mg3Cl5(Et2O)6]+: Darstellung, Strukturbestimmung und ab-initio-Untersuchungen† Zeitschrift FüR Anorganische Und Allgemeine Chemie. 621: 1582-1588. DOI: 10.1002/Zaac.19956210924 |
0.348 |
|
| 1995 |
Ochsenfeld C, Ahlrichs R. An Ab Initio Study of Alkali Halide Clusters with an Alkali Excess: M13X12, [M13X12]+, [M14X12]+, [M14X12]2+, and [M23X22]+ Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 99: 1191-1196. DOI: 10.1002/bbpc.199500059 |
0.528 |
|
| 1994 |
Ochsenfeld C, Ahlrichs R. Excess-electron alkali halide clusters Kn+1Cln and Lin+1Fn: A theoretical study The Journal of Chemical Physics. 101: 5977-5986. DOI: 10.1063/1.467313 |
0.609 |
|
| 1994 |
Schäfer A, Huber C, Ahlrichs R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr The Journal of Chemical Physics. 100: 5829-5835. DOI: 10.1063/1.467146 |
0.367 |
|
| 1994 |
Schneider U, Ahlrichs R. Bis(η5-dicarbollide)aluminum: Ab initio investigation of structure and NMR spectra Chemical Physics Letters. 226: 491-494. DOI: 10.1016/0009-2614(94)00772-1 |
0.353 |
|
| 1994 |
Greer JC, Hüglin C, Hertel IV, Ahlrichs R. Structures and spectra of Na(NH3)n=1,2 Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 30: 69-75. DOI: 10.1007/Bf01437481 |
0.616 |
|
| 1994 |
Dehnen S, Schäfer A, Fenske D, Ahlrichs R. New Sulfur- and Selenium-Bridged Copper Clusters; Ab Initio Calculations on[Cu2nSen(PH3)m] Clusters Angewandte Chemie International Edition in English. 33: 746-749. DOI: 10.1002/Anie.199407461 |
0.343 |
|
| 1993 |
Weiss H, Ahlrichs R, Häser M. A direct algorithm for self-consistent-field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency-dependent polarizabilities The Journal of Chemical Physics. 99: 1262-1270. DOI: 10.1063/1.465370 |
0.304 |
|
| 1993 |
Treutler O, Ahlrichs R, Soleilhavoup M. Structure and bonding in diphosphinocarbenes. An ab initio investigation Journal of the American Chemical Society. 115: 8788-8792. DOI: 10.1021/Ja00072A036 |
0.329 |
|
| 1993 |
Gauss J, Schneider U, Ahlrichs R, Dohmeier C, Schnöckel H. 27Al NMR spectroscopic investigation of aluminum(I) compounds: Ab initio calculations and experiment Journal of the American Chemical Society. 115: 2402-2408. DOI: 10.1021/Ja00059A040 |
0.342 |
|
| 1993 |
Schneider U, Richard S, Kappes MP, Ahlrichs R. Ab initio 13C NMR shifts of several C84 isomers Chemical Physics Letters. 210: 165-169. DOI: 10.1016/0009-2614(93)89118-2 |
0.302 |
|
| 1993 |
Schäfer A, Huber C, Gauss J, Ahlrichs R. An ab initio investigation of Cu2Se and Cu4Se2 Theoretica Chimica Acta. 87: 29-40. DOI: 10.1007/Bf01113527 |
0.37 |
|
| 1993 |
Dohmeier C, Mocker M, Schnöckel H, Lötz A, Schneider U, Ahlrichs R. [AltBu] −6: EPR Spectroscopic Evidence and Ab Initio Calculations Angewandte Chemie. 32: 1428-1430. DOI: 10.1002/Anie.199314281 |
0.338 |
|
| 1993 |
Dohmeier C, Mocker M, Schnöckel H, Lötz A, Schneider U, Ahlrichs R. Altbu-6 : Esr-Spektroskopischer Nachweis Und Ab-Initio-Rechnungen Angewandte Chemie. 105: 1491-1493. DOI: 10.1002/Ange.19931051016 |
0.345 |
|
| 1992 |
Schäfer A, Horn H, Ahlrichs R. Fully optimized contracted Gaussian basis sets for atoms Li to Kr The Journal of Chemical Physics. 97: 2571-2577. DOI: 10.1063/1.463096 |
0.315 |
|
| 1992 |
Weis P, Ochsenfeld C, Ahlrichs R, Kappes MM. Ab initio studies of small sodium–sodium halide clusters, NanCln and NanCln−1 (n≤4) Journal of Chemical Physics. 97: 2553-2560. DOI: 10.1063/1.463094 |
0.584 |
|
| 1992 |
Ochsenfeld C, Ahlrichs R. An ab initio investigation of clusters NanCln The Journal of Chemical Physics. 97: 3487-3497. DOI: 10.1063/1.462983 |
0.607 |
|
| 1992 |
Häser M, Schneider U, Ahlrichs R. Clusters of phosphorus: A theoretical investigation Journal of the American Chemical Society. 114: 9551-9559. DOI: 10.1021/Ja00050A039 |
0.375 |
|
| 1992 |
Plitt HS, Baer MR, Ahlrichs R, Schnoeckel H. Characterization of matrix-isolated carbonylchlorocopper. IR spectroscopic investigation and ab initio calculation Inorganic Chemistry. 31: 463-465. DOI: 10.1021/Ic00029A023 |
0.352 |
|
| 1992 |
Bakowies D, Kolb M, Thiel W, Richard S, Ahlrichs R, Kappes MM. Quantum-chemical study of C84 fulleren isomers Chemical Physics Letters. 200: 411-417. DOI: 10.1016/0009-2614(92)87013-F |
0.318 |
|
| 1992 |
Weiss H, Haase F, Ahlrichs R. Agostic CHM interactions and the structure of Ti(PH2CH2)2Cl3CH3: an ab initio investigation Chemical Physics Letters. 194: 492-496. DOI: 10.1016/0009-2614(92)86089-Z |
0.346 |
|
| 1992 |
Ehrig M, Ahlrichs R. Structure and electronic structure of [(CF3)2PN]2NVCl2, a molecule involving a planar six-membered ring (N3P2V) Theoretica Chimica Acta. 81: 245-254. DOI: 10.1007/Bf01118565 |
0.34 |
|
| 1992 |
Kölmel C, Ochsenfeld C, Ahlrichs R. An ab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines Theoretica Chimica Acta. 82: 271-284. DOI: 10.1007/Bf01113258 |
0.528 |
|
| 1992 |
Häser M, Ahlrichs R, Baron HP, Weis P, Horn H. Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters Theoretica Chimica Acta. 83: 455-470. DOI: 10.1007/Bf01113068 |
0.331 |
|
| 1992 |
Plitt HS, Schnöckel H, Bär M, Ahlrichs R. Matrix-Untersuchungen zu monomerem Kupfer(I)-chlorid und seinen Komplexen mit N2 und PN IR-spektroskopische Nachweise und ab-initio Rechnungen Zeitschrift FüR Anorganische Und Allgemeine Chemie. 607: 45-51. DOI: 10.1002/Zaac.19926070110 |
0.34 |
|
| 1992 |
Binder H, Wolfer K, Ehmann W, Pfeffer W, Peters K, Horn H, Ahlrichs R. [(BH2)5S4]−: ein neues Chalcogenoborwasserstoff-Anion mit Noradamantan-Struktur – Theoretische Untersuchung der Molekülstruktur[1] Chemische Berichte. 125: 651-655. DOI: 10.1002/Cber.19921250317 |
0.325 |
|
| 1992 |
Weis P, Ochsenfeld C, Ahlrichs R, Kappes MM. Ab initio studies of small sodium-sodium halide clusters, Na nCln and NanCln-1 (n≤4) The Journal of Chemical Physics. 97: 2553-2560. |
0.509 |
|
| 1991 |
Jörg-Rüdiger H, Sauer J, Ahlrichs R. Ab initio calculation of nuclear motion corrections to the geometries of water, methanol and silanol Molecular Physics. 73: 335-348. DOI: 10.1080/00268979100101231 |
0.517 |
|
| 1991 |
Greer JC, Ahlrichs R, Hertel IV. Comment on: Structures, stabilities, and intermolecular vibrational frequencies of small ammonia complexes by molecular mechanics for clusters analysis The Journal of Chemical Physics. 95: 3861-3862. DOI: 10.1063/1.460792 |
0.41 |
|
| 1991 |
Ehrig M, Koch W, Ahlrichs R. The TiP double bond in [Cp2Tip(SiH3)2]. A theoretical investigation Chemical Physics Letters. 180: 109-113. DOI: 10.1016/0009-2614(91)87125-U |
0.347 |
|
| 1991 |
Bär M, Ahlrichs R. Theoretical investigation of the AlCu ground state Chemical Physics Letters. 178: 241-245. DOI: 10.1016/0009-2614(91)87063-H |
0.347 |
|
| 1991 |
Ahlrichs R, Bär MR, Häser M, Sattler E. Ab initio investigation of the structures and stabilities of the donor-acceptor complexes H3PBF3 and Me3PBF3 Chemical Physics Letters. 184: 353-358. DOI: 10.1016/0009-2614(91)85136-K |
0.385 |
|
| 1991 |
Ahlrichs R, Ehrig M, Horn H. Bonding in the aluminum cage compounds [Al(η5-C5R5)]4 and Al4X4, XH, F, Cl Chemical Physics Letters. 183: 227-233. DOI: 10.1016/0009-2614(91)80055-3 |
0.306 |
|
| 1991 |
Greer JC, Ahlrichs R, Hertel IV. Proton transfer in ammonia cluster cations: molecular dynamics in a self consistent field Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 18: 413-426. DOI: 10.1007/Bf01426607 |
0.615 |
|
| 1991 |
Horn H, Weiß H, Háser M, Ehrig M, Ahlrichs R. Prescreening of two‐electron integral derivatives in SCF gradient and Hessian calculations Journal of Computational Chemistry. 12: 1058-1064. DOI: 10.1002/Jcc.540120903 |
0.314 |
|
| 1991 |
Plitt HS, Bär MR, Ahlrichs R, Schnöckel H. [Cu(η2-H2)Cl], a model compound for H2 complexes. Ab initio calculations and identification by IR spectroscopy Angewandte Chemie (International Edition in English). 30: 832-834. DOI: 10.1002/Anie.199108321 |
0.3 |
|
| 1991 |
Plitt HS, Bär MR, Ahlrichs R, Schnöckel H. [Cu(η2‐H2)Cl], eine Modellverbindung für H2‐Komplexe; IR‐spektroskopischer Nachweis und ab‐initio‐Rechnungen Angewandte Chemie. 103: 848-850. DOI: 10.1002/Ange.19911030718 |
0.333 |
|
| 1990 |
Sauer J, Ahlrichs R. Gas phase acidities and molecular geometries of H3SiOH, H 3COH, and H2O The Journal of Chemical Physics. 93: 2575-2583. DOI: 10.1063/1.458897 |
0.49 |
|
| 1990 |
Sauer J, Horn H, Häser M, Ahlrichs R. Formation of hydronium ions on Brønsted sites in zeolitic catalysts: a quantum-chemical ab initio study Chemical Physics Letters. 173: 26-32. DOI: 10.1016/0009-2614(90)85297-P |
0.513 |
|
| 1989 |
Ahlrichs R, Häser M, Schnöckel H, Tacke M. Aluminum η2-olefin bonds in dimeric 1,4-dichloro-1,4-dialumina-2,5-cyclohexadiene Chemical Physics Letters. 154: 104-110. DOI: 10.1016/S0009-2614(89)87268-9 |
0.358 |
|
| 1989 |
Greer JC, Ahlrichs R, Hertel IV. Binding energies and structures of NH3 clusters Chemical Physics. 133: 191-197. DOI: 10.1016/0301-0104(89)80200-9 |
0.536 |
|
| 1989 |
Swanton DJ, Ahlrichs R, Häser M. Ab initio SCF calculations of the boron cage molecules B9H9 and B9Cl9 Chemical Physics Letters. 155: 329-332. DOI: 10.1016/0009-2614(89)85335-7 |
0.347 |
|
| 1989 |
Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C. Electronic structure calculations on workstation computers: The program system turbomole Chemical Physics Letters. 162: 165-169. DOI: 10.1016/0009-2614(89)85118-8 |
0.306 |
|
| 1989 |
Ahlrichs R, Bär M, Plitt HS, Schnöckel H. The stability of PN and (PN)3. Ab initio calculations and matrix infrared investigations Chemical Physics Letters. 161: 179-184. DOI: 10.1016/0009-2614(89)85053-5 |
0.331 |
|
| 1989 |
Ahlrichs R, Bär M, Häser M, Kölmel C, Sauer J. Nonempirical direct SCF calculations on sodalite and double six-ring models of SiO2 and AlPO4 minerals: H24Si24O60, H12Si12O30, H12Al6P6O30 Chemical Physics Letters. 164: 199-204. DOI: 10.1016/0009-2614(89)85015-8 |
0.487 |
|
| 1989 |
Sauer J, Kölmel CM, Hill JR, Ahlrichs R. Brønsted sites in zeolitic catalysts. An ab initio study of local geometries and of the barrier for proton jumps between neighbouring sites Chemical Physics Letters. 164: 193-198. DOI: 10.1016/0009-2614(89)85014-6 |
0.535 |
|
| 1989 |
Limtrakul JP, Bär M, Ahlrichs R. Effect of small cations on the hydrogen bond between an N-aromatic heterocycle and amine Chemical Physics Letters. 160: 479-484. DOI: 10.1016/0009-2614(89)80050-8 |
0.355 |
|
| 1989 |
Swanton DJ, Ahlrichs R. Electronic structures of the boron cage molecules B4H4, B4Cl4 and B4F4 Theoretica Chimica Acta. 75: 163-172. DOI: 10.1007/Bf00528564 |
0.381 |
|
| 1989 |
Schiffer H, Ahlrichs R. A theoretical study of structure and bonding of chlorinated silaethanes and 1,3-disilapropanes Theoretica Chimica Acta. 75: 99-110. DOI: 10.1007/Bf00527712 |
0.322 |
|
| 1988 |
Ahlrichs R, Böhm HJ, Brode S, Tang KT, Toennies JP. Interaction potentials for alkali ion–rare gas and halogen ion–rare gas systems The Journal of Chemical Physics. 88: 6290-6302. DOI: 10.1063/1.454467 |
0.313 |
|
| 1988 |
Gdanitz RJ, Ahlrichs R. The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) Chemical Physics Letters. 143: 413-420. DOI: 10.1016/0009-2614(88)87388-3 |
0.309 |
|
| 1988 |
Horn H, Ahlrichs R, Kölmel C. The boranes B3H7 and B6H14. A theoretical investigation Chemical Physics Letters. 150: 263-268. DOI: 10.1016/0009-2614(88)80039-3 |
0.374 |
|
| 1987 |
Sagarik KP, Ahlrichs R. A test particle model potential for formamide and molecular dynamics simulations of the liquid The Journal of Chemical Physics. 86: 5117-5126. DOI: 10.1063/1.452630 |
0.308 |
|
| 1987 |
Sauer J, Kathan B, Ahlrichs R. The H2OMg van der waals complex - a theoretical study Chemical Physics. 113: 201-209. DOI: 10.1016/0301-0104(87)80148-9 |
0.546 |
|
| 1987 |
Binder H, Ziegler A, Ahlrichs R, Schiffer H. μ4-S(B2H5)2, (H2BSH)2, 1,2-(HS)2B2H4: Neue Thiaborane aus der Reaktion zwischen Diboran und Schwefelwasserstoff. Theoretische Untersuchung der Molekülstrukturen Chemische Berichte. 120: 1545-1552. DOI: 10.1002/Cber.19871200913 |
0.316 |
|
| 1986 |
Sagarik KP, Ahlrichs R, Brode S. Intermolecular potentials for ammonia based on the test particle model and the coupled pair functional method Molecular Physics. 57: 1247-1264. DOI: 10.1080/00268978600100891 |
0.314 |
|
| 1986 |
Cummins PL, Bacskay GB, Hush NS, Ahlrichs R. The prediction of nuclear quadrupole moments from ab initio quantum chemical studies on small molecules. I. the electric field gradients at the 14N and 2H nuclei in N2, NO, NO+, CN, CN-, HCN, HNC, and NH3 The Journal of Chemical Physics. 86: 6908-6917. DOI: 10.1063/1.452390 |
0.36 |
|
| 1986 |
Langhoff SR, Bauschlicher CW, Partridge H, Ahlrichs R. Theoretical study of the dipole moments of selected alkaline-earth halides The Journal of Chemical Physics. 84: 5025-5031. DOI: 10.1063/1.450651 |
0.369 |
|
| 1986 |
Ahlrichs R, Ehrhardt C. Structure and stability of (NSF)2, (NSCl)2 and (NSF)3. A theoretical investigation Chemical Physics. 107: 1-7. DOI: 10.1016/0301-0104(86)85053-4 |
0.365 |
|
| 1986 |
Schiffer H, Ahlrichs R. The C-Li bond in methyllithium. Binding energy and ionic character Chemical Physics Letters. 124: 172-176. DOI: 10.1016/0009-2614(86)85138-7 |
0.351 |
|
| 1985 |
Bühm HJ, Ahlrichs R. The N2-N2 interaction a theoretical investigation Molecular Physics. 55: 1159-1169. DOI: 10.1080/00268978500101961 |
0.316 |
|
| 1985 |
Ahlrichs R, Scharf P, Ehrhardt C. The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional The Journal of Chemical Physics. 82: 890-898. DOI: 10.1063/1.448517 |
0.325 |
|
| 1985 |
Jankowski K, Becherer R, Scharf P, Schiffer H, Ahlrichs R. The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F2 The Journal of Chemical Physics. 82: 1413-1419. DOI: 10.1063/1.448464 |
0.309 |
|
| 1985 |
Ahlrichs R, Schiffer H. Phosphorus-nitrogen multiple bonds. A theoretical investigation of structure and bonding in (NH)2PNH2, (NH2)2PN, and the (cyclic) dimer P2N6H8 Journal of the American Chemical Society. 107: 6494-6498. DOI: 10.1021/Ja00309A012 |
0.311 |
|
| 1985 |
Scharf P, Brode S, Ahlrichs R. Electronic structure and bonding in the ground state of Cu2 Chemical Physics Letters. 113: 447-450. DOI: 10.1016/0009-2614(85)80078-6 |
0.368 |
|
| 1985 |
Ehrhardt C, Ahlrichs R. Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions Theoretica Chimica Acta. 68: 231-245. DOI: 10.1007/Bf00526774 |
0.314 |
|
| 1984 |
Zirz C, Ahlrichs R. Structure and bonding in thiazyl fluorides Inorganic Chemistry. 23: 26-31. DOI: 10.1021/Ic00169A008 |
0.313 |
|
| 1982 |
Böhm H, Ahlrichs R. A study of short‐range repulsions Journal of Chemical Physics. 77: 2028-2034. DOI: 10.1063/1.444057 |
0.356 |
|
| 1982 |
Zirz C, Ahlrichs R. Conformation Analysis Of Formic Acid. Extended Basis Set Scf And Cepa Calculations Cheminform. 13. DOI: 10.1002/Chin.198212081 |
0.306 |
|
| 1982 |
Ahlrichs R, Zirz C. Theoretical Calculations Of The Carbonyl‐Carbonyl Repulsion Potential Of Parallel Carbonyl Ligands In Dinuclear Carbonyl Complexes Cheminform. 13. DOI: 10.1002/Chin.198201071 |
0.31 |
|
| 1981 |
Zirz C, Ahlrichs R. Theoretical computation of the binding energy of BH3NH3, a difficult case The Journal of Chemical Physics. 75: 4980-4982. DOI: 10.1063/1.441886 |
0.346 |
|
| 1981 |
Zirz C, Ahlrichs R. Conformation Analysis of Formic Acid. Extended Basis Set SCF and CEPA Calculations Theoretical Chemistry Accounts. 60: 355-361. DOI: 10.1007/Bf00549278 |
0.356 |
|
| 1981 |
Ahlrichs R, Zirz C. Theoretische Berechungen zum CO - CO-Abstoßungspotential paralleler CO-Liganden in zweikernigen Carbonylkomplexen Chemische Berichte. 114: 3462-3466. DOI: 10.1002/Cber.19811141029 |
0.344 |
|
| 1978 |
Bantle S, Ahlrichs R. Some limitations of the MINDO/3 method Chemical Physics Letters. 53: 148-151. DOI: 10.1016/0009-2614(78)80411-4 |
0.331 |
|
| 1977 |
Habitz P, Schwarz WHE, Ahlrichs R. Model potential calculations for ground and excited states of LiNa The Journal of Chemical Physics. 66: 5117-5120. DOI: 10.1063/1.433770 |
0.347 |
|
| 1977 |
Ahlrichs R, Penco R, Scoles G. Intermolecular forces in simple systems Chemical Physics. 19: 119-130. DOI: 10.1016/0301-0104(77)85124-0 |
0.306 |
|
| 1977 |
Rupp M, Ahlrichs R. Theoretical investigation of structure and stability of oligomers of LiH, NaH, LiF, and NaF Theoretica Chimica Acta. 46: 117-127. DOI: 10.1007/Bf00548087 |
0.353 |
|
| 1976 |
Ahlrichs R, Staemmler V. An ab initio study of the electronic structure of diimide Chemical Physics Letters. 37: 77-81. DOI: 10.1016/0009-2614(76)80165-0 |
0.337 |
|
| 1976 |
Heinzmann R, Ahlrichs R. Population analysis based on occupation numbers of modified atomic orbitals (MAOs) Theoretical Chemistry Accounts. 42: 33-45. DOI: 10.1007/Bf00548289 |
0.333 |
|
| 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 |
0.359 |
|
| 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 |
0.389 |
|
| 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 |
0.328 |
|
| 1975 |
Keil F, Ahlrichs R. Theoretical study of the molecular ions SiH−5 and SiH−3 Chemical Physics. 8: 384-390. DOI: 10.1016/0301-0104(75)80148-0 |
0.341 |
|
| 1975 |
Ahlrichs R. Theoretical study of the H 5 + system Theoretica Chimica Acta. 39: 149-160. DOI: 10.1007/Bf00550317 |
0.374 |
|
| 1974 |
Jungen M, Ahlrichs R. Geometry, stability and potential barrier for the isomerization reaction of the ion cluster BeH3 + Molecular Physics. 28: 367-379. DOI: 10.1080/00268977400102911 |
0.398 |
|
| 1974 |
Ahlrichs R. The influence of electron correlation on reaction energies. The dimerization energies of BH3 and LiH Theoretical Chemistry Accounts. 35: 59-68. DOI: 10.1007/Bf02394558 |
0.364 |
|
| 1973 |
Ahlrichs R. Structure of beryllium boron hydrides BeBH5 and BeB2H8 Chemical Physics Letters. 19: 174-178. DOI: 10.1016/0009-2614(73)85047-X |
0.369 |
|
| 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 |
0.327 |
|
| 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 |
0.354 |
|
| 1970 |
Ahlrichs R. Ab initio calculations on small hydrides including Electron correlation: IV. A study of the molecules BeH2, Be2H4 and Be3H46 Theoretical Chemistry Accounts. 17: 348-361. DOI: 10.1007/Bf00528570 |
0.351 |
|
| 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 |
0.342 |
|
| 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 |
0.35 |
|
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