Reinhart Ahlrichs - Publications

Affiliations: 
Karlsruhe Institute of Technology 
Area:
Theoretical Chemistry
Website:
http://www.ipc.uni-karlsruhe.de/english/21_168.php

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Year Citation  Score
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  1
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  1
2014 Yang X, Isaac I, Persau C, Ahlrichs R, Fuhr O, Fenske D. Reactions of silver thiolates with bidentate phosphanes Inorganica Chimica Acta. 421: 233-245. DOI: 10.1016/j.ica.2014.05.037  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2008 Sommer H, Eichhöfer A, Drebov N, Ahlrichs R, Fenske D. Preparation, geometric and electronic structures of [Bi2Cu 4(SPh)8(PPh3)4] with a Bi 2 dumbbell, [Bi4Ag3(SePh)6Cl 3(PPh3)3]2 and [Bi 4Ag3(SePh)6X3(PPhiPr 2)3]2 (X = Cl, Br)... European Journal of Inorganic Chemistry. 5138-5145. DOI: 10.1002/ejic.200800839  1
2007 Oger E, Crawford NR, Kelting R, Weis P, Kappes MM, Ahlrichs R. Boron cluster cations: transition from planar to cylindrical structures. Angewandte Chemie (International Ed. in English). 46: 8503-6. PMID 17907255 DOI: 10.1002/anie.200701915  1
2007 Ahlrichs R, Eichhöfer A, Fenske D, May K, Sommer H. Molecular structure and theoretical studies of (PPh4)2[Bi10Cu10(SPh)24]. Angewandte Chemie (International Ed. in English). 46: 8254-7. PMID 17886824 DOI: 10.1002/anie.200703325  1
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  1
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  1
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  1
2006 Ahlrichs R. A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials. Physical Chemistry Chemical Physics : Pccp. 8: 3072-7. PMID 16804606 DOI: 10.1039/b605188j  1
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  1
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  1
2006 Ahlrichs R, Fenske D, Rothenberger A, Schrodt C, Wieber S. Atom assignment in solid-state structures on the basis of X-ray crystallography and DFT calculations - A case study on a molecular Cu-Sb alloy European Journal of Inorganic Chemistry. 1127-1129. DOI: 10.1002/ejic.200501032  1
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  1
2005 Shi W, Ahlrichs R, Anson CE, Rothenberger A, Schrodt C, Shafaei-Fallah M. Reactions of P/S-containing proligands with coinage metal salts: a new route to polynuclear complexes with unusual structural types. Chemical Communications (Cambridge, England). 5893-5. PMID 16317466 DOI: 10.1039/b512473e  1
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  1
2005 Ahlrichs R, Fenske D, McPartlin M, Rothenberger A, Schrodt C, Wieber S. Phosphine-stabilized copper-antimony clusters: syntheses, structures, and theoretical investigations of [Cu12(SbSiMe3)6(PiPr3)6], [Cu40Sb12(PMe3)20], and [Cu45Sb16(PEt2Me)16]. Angewandte Chemie (International Ed. in English). 44: 3932-6. PMID 15900529 DOI: 10.1002/anie.200500593  1
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  1
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  1
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  1
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  1
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  1
2004 Ahlrichs R. Efficient evaluation of three-center two-electron integrals over Gaussian functions Physical Chemistry Chemical Physics. 6: 5119-5121. DOI: 10.1039/b413539c  1
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  1
2004 Unterreiner BV, Sierka M, Ahlrichs R. Reaction pathways for growth of polycyclic aromatic hydrocarbons under combustion conditions, a DFT study Physical Chemistry Chemical Physics. 6: 4377-4384. DOI: 10.1039/b407279k  1
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  1
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  1
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  1
2003 Ahlrichs R, Anson CE, Fenske D, Hampe O, Rothenberger A, Sierka M. Template synthesis and theoretical investigation of [CuII2CuI3K6(mu 6-Cl)(mu 3-OtBu)12]: the first mixed-valence copper alkoxide. Angewandte Chemie (International Ed. in English). 42: 4036-9. PMID 12973762 DOI: 10.1002/anie.200351395  1
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  1
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  1
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  1
2003 Schellkes E, Hong X, Holz M, Huniar U, Ahlrichs R, Freyland W. High temperature 93Nb NMR and Raman spectroscopic investigation of the structure and dynamics of solid and liquid NbCl5-alkali chloride solutions Physical Chemistry Chemical Physics. 5: 5536-5543. DOI: 10.1039/b309570n  1
2003 Nava P, Sierka M, Ahlrichs R. Density functional study of palladium clusters Physical Chemistry Chemical Physics. 5: 3372-3381. DOI: 10.1039/b303347c  1
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.  1
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  1
2002 Ahlrichs R, Tsereteli K. Efficient linear algebra routines for symmetric matrices stored in packed form. Journal of Computational Chemistry. 23: 306-9. PMID 11924743 DOI: 10.1002/jcc.10027  1
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  1
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  1
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  1
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  1
2002 Weber HB, Reichert J, Weigend F, Ochs R, Beckmann D, Mayor M, Ahlrichs R, Löhneysen HV. Electronic transport through single conjugated molecules Chemical Physics. 281: 113-125. DOI: 10.1016/S0301-0104(02)00343-9  1
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  1
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  1
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  1
2001 Furche F, Ahlrichs R. Fullerene C80: Are there still more isomers? Journal of Chemical Physics. 114: 10362. DOI: 10.1063/1.1371500  1
2001 Köhn A, Weigend F, Ahlrichs R. Theoretical study on clusters of magnesium Physical Chemistry Chemical Physics. 3: 711-719. DOI: 10.1039/b007869g  1
2001 Schisler A, Lönnecke P, Huniar U, Ahlrichs R, Hey-Hawkins E. Sodium tetra-tert-butylcyclopentaphosphanide: Synthesis, structure, and unexpected formation of a nickel(0) tri-tert-butylcyclopentaphosphene complex Angewandte Chemie - International Edition. 40: 4217-4219. DOI: 10.1002/1521-3773(20011119)40:22<4217::AID-ANIE4217>3.0.CO;2-U  1
2000 Ahlrichs R, Besinger J, Eichhöfer A, Fenske D, Gbureck A. Synthesis, Crystal Structure, and Binding Properties of the Mixed Valence Clusters [Cu As (dppm) ] and [Cu Te (PEt Ph) ]. Angewandte Chemie (International Ed. in English). 39: 3929-3933. PMID 29711676 DOI: 10.1002/1521-3773(20001103)39:21<3929::AID-ANIE3929>3.0.CO;2-Z  0.32
2000 Reiß P, Weigend F, Ahlrichs R, Fenske D. [{Ag(tBuNH ) } ][{Ag(tBuNH )(tBuN=CHCH )} ][Ag (CF CO ) ]: A Compound with an Ag Cluster Core. Angewandte Chemie (International Ed. in English). 39: 3925-3929. PMID 29711669 DOI: 10.1002/1521-3773(20001103)39:21<3925::AID-ANIE3925>3.0.CO;2-M  0.64
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  0.64
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  1
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  1
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  1
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  1
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  1
2000 Elliott SD, Ahlrichs R. Electronic shell structure in monoxides and dioxides of sodium Physical Chemistry Chemical Physics. 2: 313-318. DOI: 10.1039/a907918a  1
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  1
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  1
2000 Ahlrichs R, Besinger J, Eichhöfer A, Fenske D, Gbureck A. Synthesis, crystal structure, and binding properties of the mixed valence clusters [Cu32As30(dppm)8] and [Cu26Te12(PEt2Ph)12] Angewandte Chemie - International Edition. 39: 3929-3933. DOI: 10.1002/1521-3773(20001103)39:21<3929::AID-ANIE3929>3.0.CO;2-Z  1
2000 Reiß P, Weigend F, Ahlrichs R, Fenske D. [{Ag(tBuNH2)2}4][{Ag(tBuNH2)-(tBuN=CHCH3)}2][Ag12(CF3CO2)14]: A compound with an Ag12 8+ cluster core Angewandte Chemie - International Edition. 39: 3925-3929. DOI: 10.1002/1521-3773(20001103)39:21<3925::AID-ANIE3925>3.0.CO;2-M  1
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.  1
2000 Weigend F, Wirth S, Ahlrichs R, Fenske D. Synthesis, structures and theoretical investigation of [Cu4(P2S6)(PPh3)4], [Cu6(P2S6)Cl2(PPh3) 6], and [Au4(P2S6)(PPh3)4] Chemistry - a European Journal. 6: 545-551.  1
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  1
1999 Weigend F, Ahlrichs R. Ab initio treatment of (H2O)2 - and (H2O)6 - Physical Chemistry Chemical Physics. 1: 4537-4540. DOI: 10.1039/a904354c  1
1999 Ahlrichs R, Elliott SD. Clusters of aluminium, a density functional study Physical Chemistry Chemical Physics. 1: 13-21. DOI: 10.1039/a807713d  1
1999 Fritz G, Matern E, Krautscheid H, Ahlrichs R, Olkowska JW, Pikies J. Formation and structure of the iso-tetraphosphane P(PtBu2)3: A molecule with a planar three-coordinated P atom | Bildung und struktur des iso-tetraphosphans P(PtBu2)3: Ein molekül mit einem planaren, dreibindigen P-atom Zeitschrift Fur Anorganische Und Allgemeine Chemie. 625: 1604-1607.  1
1999 Von Arnim M, Ahlrichs R. Geometry optimization in generalized natural internal coordinates Journal of Chemical Physics. 111: 9183-9190.  1
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.  1
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  1
1998 Bauernschmitt R, Ahlrichs R, Hennrich FH, Kappes MM. Experiment versus time dependent density functional theory prediction of fullerene electronic absorption Journal of the American Chemical Society. 120: 5052-5059. DOI: 10.1021/ja9730167  1
1998 Von Arnim M, Ahlrichs R. Performance of parallel TURBOMOLE for density functional calculations Journal of Computational Chemistry. 19: 1746-1757.  1
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.  1
1998 Eichkorn K, Ahlrichs R. Cadmium selenide semiconductor nanocrystals: A theoretical study Chemical Physics Letters. 288: 235-242.  1
1998 Eichkorn K, Dehnen S, Ahlrichs R. Theoretical investigations of the influence of phosphine ligands on the structure of the compounds [Cu 12 S 6 (PR 3 ) 8 ] Chemical Physics Letters. 284: 287-292.  1
1998 Ahlrichs R, Ballauff M, Eichkorn K, Hanemann O, Kettenbach G, Klüfers P. Aqueous ethylenediamine dihydroxo palladium(II): A coordinating agent for low- and high-molecular weight carbohydrates Chemistry - a European Journal. 4: 835-844.  1
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.  1
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.  1
1997 Ahlrichs R, Von Arnim M, Eisenmann J, Fenske D. [(HgPtBu)4]3-Synthesis, structure, and bonding Angewandte Chemie - International Edition in English. 36: 233-235.  1
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.  1
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  1
1996 Ahlrichs R, Fenske D, Fromm K, Krautscheid H, Krautscheid U, Treutler O. Zintl anions as starting compounds for the synthesis of polynuclear transition metal complexes Chemistry - a European Journal. 2: 238-244. DOI: 10.1002/chem.19960020217  1
1996 Bauernschmitt R, Ahlrichs R. Stability analysis for solutions of the closed shell Kohn-Sham equation Journal of Chemical Physics. 104: 9047-9052.  1
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.  1
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.  1
1996 Kuhn B, Ehrig M, Ahlrichs R. Atomistic modeling of amorphous polymer bulk based on an ab initio optimized force field Macromolecules. 29: 4051-4059.  1
1996 Tacke R, Becht J, Dannappel O, Ahlrichs R, Schneider U, Sheldrick WS, Hahn J, Kiesgen F. Zwitterionic λ5Si-organofluorosilicates of the formula types F4SiCH2NMe2R and F3MeSiCH2NMe2R (R = H, Me) and related compounds: Synthesis, structure, and dynamic behavior Organometallics. 15: 2060-2077.  1
1995 Sundholm D, Gauss J, Ahlrichs R. The electron correlation contribution to the nuclear magnetic shielding tensor of the hydrogen molecule Chemical Physics Letters. 243: 264-268. DOI: 10.1016/0009-2614(95)00869-6  1
1995 Eichkorn K, Treutler O, Öhm H, Häser M, Ahlrichs R. Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283) (PII:0009-2614(95)00621-4) Chemical Physics Letters. 242: 652-660. DOI: 10.1016/0009-2614(95)00621-A  1
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.  1
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.  1
1995 Treutler O, Ahlrichs R. Efficient molecular numerical integration schemes The Journal of Chemical Physics. 102: 346-354.  1
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  1
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  1
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.  1
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.  1
1994 Dohmeier C, Schnöckel H, Robl C, Schneider U, Ahlrichs R. [P4(Cp*Al)6] : A compound with an unusual P4Al6 cage structure Angewandte Chemie (International Edition in English). 33: 199-200.  1
1994 Schäfer A, Ahlrichs R. Ab initio study of structures and energetics of small copper-selenium clusters Journal of the American Chemical Society. 116: 10686-10692.  1
1994 Weiss H, Ehrig M, Ahlrichs R. Ethylene insertion in the homogenous Ziegler-Natta catalysis: An ab initio investigation on a correlated level Journal of the American Chemical Society. 116: 4919-4928.  1
1994 Dehnen S, Schäfer A, Fenske D, Ahlrichs R. New sulfur- and selenium-bridged copper clusters; Ab initio calculations on Cu2nSen(PH3)ml clusters Angewandte Chemie (International Edition in English). 33: 746-749.  1
1993 Kölmel C, Gadre SR, Ehrig M, Ahlrichs R. Visualization of Shapes of Molecular Anions Zeitschrift Fur Naturforschung - Section a Journal of Physical Sciences. 48: 137-140. DOI: 10.1515/zna-1993-1-231  1
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  1
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  1
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.  1
1993 Dohmeier C, Schnöckel H, Robl C, Schneider U, Ahlrichs R. Decamethylaluminocenium, a π-stabilized R2Al+ cation Angewandte Chemie (International Edition in English). 32: 1655-1657.  1
1993 Brode S, Horn H, Ehrig M, Moldrup D, Rice JE, Ahlrichs R. Parallel direct SCF and gradient program for workstation clusters Journal of Computational Chemistry. 14: 1142-1148.  1
1993 Dohmeier C, Mocker M, Schnöckel H, Lötz A, Schneider U, Ahlrichs R. [AltBu]6 -: EPR spectroscopic evidence and Ab initio calculations Angewandte Chemie (International Edition in English). 32: 1428-1430.  1
1993 Treutler O, Ahlrichs R, Soleilhavoup M. Structure and bonding in diphosphanylcarbenes. An ab Initio investigation Journal of the American Chemical Society. 115: 8788-8792.  1
1993 Haase F, Ahlrichs R. Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program Journal of Computational Chemistry. 14: 907-912.  1
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.  1
1992 Horn H, Ahlrichs R, Rudolph F, Merzweiler K. Synthesis and Crystal Structure of 2,4,6-Triferrocenyl-1,3,5,2,4,6-triselenatriborinane | Darstellung und Kristallstruktur von 2,4,6-Triferrocenyl-1,3,5,2,4,6-triselenatriborinan Zeitschrift Fur Naturforschung - Section B Journal of Chemical Sciences. 47: 1-4. DOI: 10.1515/znb-1992-0103  1
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  1
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  1
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  1
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  1
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  1
1992 Häser M, Schneider U, Ahlrichs R. Clusters of phosphorus: A theoretical investigation Journal of the American Chemical Society. 114: 9551-9559.  1
1992 Ochsenfeld C, Ahlrichs R. An ab initio investigation of clusters NanCln The Journal of Chemical Physics. 97: 3487-3497.  1
1992 Plitt HS, Bär MR, Ahlrichs R, Schnöckel H. Characterization of matrix-isolated Cu(CO)Cl. IR spectroscopic investigation and ab initio calculation Inorganic Chemistry. 31: 463-465.  1
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.  1
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.  1
1992 Schneider U, Ahlrichs R, Horn H, Schäfer A. Ab initio investigations of structure and stability of [R3SiAl]4, R = H, Me, tBu Angewandte Chemie (International Edition in English). 31: 353-355.  1
1992 Ahlrichs R, Fenske D, Oesen H, Schneider U. Synthesis and structure of [Ni(PtBu6)] and [Ni5(PtBu)6(CO)5] and calculations on the electronic structure of [Ni(PtBu)6] and (PR)6, R = tBu,Me Angewandte Chemie (International Edition in English). 31: 323-326.  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
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.  1
1991 Ehrig M, Horn H, Kölmel C, Ahlrichs R. Twisted double bond in methylenephosphonium ions. A theoretical investigation Journal of the American Chemical Society. 113: 3701-3704.  0.4
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  1
1990 Kölmel C, Palm G, Ahlrichs R, Bär M, Boldyrev AI. Ab initio study of structure, stability and ionization potentials of the anions PF- 6 and P2F- 11 Chemical Physics Letters. 173: 151-156. DOI: 10.1016/0009-2614(90)80069-P  1
1990 Ahlrichs R, Brode S, Buck U, DeKieviet M, Lauenstein C, Rudolph A, Schmidt B. The structure of C2H4 clusters from theoretical interaction potentials and vibrational predissociation data Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 15: 341-351. DOI: 10.1007/BF01437178  1
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.  1
1990 Kölmel C, Ahlrichs R. An ab initio investigation of copper complexes with supershort Cu-Cu distances Journal of Physical Chemistry. 94: 5536-5542.  1
1990 Horn H, Ahlrichs R. Energetic measure for the ionic character of bonds Journal of the American Chemical Society. 112: 2121-2124.  1
1989 Kölmel C, Ahlrichs R, Karch B. MD simulations of liquid CCl4 with a new pair potential Molecular Physics. 66: 1015-1025. DOI: 10.1080/00268978900100691  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
1989 Schiffer H, Ahlrichs R, Häser M. Theoretical investigation of next neighbour interactions and ring strain in linear and monocyclic phosphanes Theoretica Chimica Acta. 75: 1-10. DOI: 10.1007/BF01151229  1
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  1
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  1
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  1
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  1
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.  1
1987 Brode S, Kölmel C, Schiffer H, Ahlrichs R. Octupole Moments of CH4, CF4, CCL4and SiH4 Zeitschrift Fur Physikalische Chemie. 155: 23-28. DOI: 10.1524/zpch.1987.155.Part_1_2.023  1
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  1
1987 Ahlrichs R, Jankowski K, Wasilewski J. Accurate MR CI studies of the N2 ground state Chemical Physics. 111: 265-269. DOI: 10.1016/0301-0104(87)80139-8  1
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.  1
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  1
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  1
1986 Ehrhardt C, Ahlrichs R. Theoretical investigations on NSR3 molecules and their isomers Chemical Physics. 108: 429-439. DOI: 10.1016/0301-0104(86)80110-0  1
1986 Ehrhardt C, Ahlrichs R. Structure and bonding in simple thiazyl compounds Chemical Physics. 108: 417-428. DOI: 10.1016/0301-0104(86)80109-4  1
1986 Ahlrichs R, Brode S. A new rigid motion algorithm for MD simulations Computer Physics Communications. 42: 59-64. DOI: 10.1016/0010-4655(86)90231-6  1
1986 Brode S, Ahlrichs R. An optimized MD program for the vector computer cyber 205 Computer Physics Communications. 42: 51-57. DOI: 10.1016/0010-4655(86)90230-4  1
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  1
1986 Sagarik KP, Ahlrichs R. Molecular dynamics simulations of liquid CHClF2 with a test-particle model potential Chemical Physics Letters. 131: 74-81. DOI: 10.1016/0009-2614(86)80520-6  1
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.  1
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.  1
1986 Ahlrichs R, Ehrhardt C, Lakenbrink M, Schunck S, Schnöckel H. Molecular PO2Cl: Matrix IR investigations and ab initio SCF calculations Journal of the American Chemical Society. 108: 3596-3602.  1
1986 Ahlrichs R, Becherer R, Binnewies M, Borrmann H, Lakenbrink M, Schunck S, Schnöckel H. Formation and structure of molecular O=P-F. Mass spectrometry, infrared spectra of the matrix isolated species, and ab initio calculations Journal of the American Chemical Society. 108: 7905-7911.  1
1985 Bühm HJ, Ahlrichs R. The N2-N2 interaction a theoretical investigation Molecular Physics. 55: 1159-1169. DOI: 10.1080/00268978500101961  1
1985 Böhm HJ, Ahlrichs R. Molecular dynamics simulation of liquid CS2. The effect of higher order contributions C8, C10 to the dispersion energy Molecular Physics. 55: 445-446. DOI: 10.1080/00268978500101461  1
1985 Böhm HJ, Ahlrichs R. Molecular dynamics simulation of liquid CH2C12 and CHC13 with new pair potentials Molecular Physics. 54: 1261-1274. DOI: 10.1080/00268978500100991  1
1985 Ahlrichs R, Scharf P, Jankowski K. The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2 Chemical Physics. 98: 381-386. DOI: 10.1016/0301-0104(85)87094-4  1
1985 Scharf P, Ahlrichs R. Geometry and binding energy of ClF and ClF3 Chemical Physics. 100: 237-242. DOI: 10.1016/0301-0104(85)85006-0  1
1985 Becherer R, Ahlrichs R. The impact of higher polarization basis sets on molecular ab initio results. III. The ground state of Cl2 in comparison with other diatomics Chemical Physics. 99: 389-395. DOI: 10.1016/0301-0104(85)80179-8  1
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  1
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  1
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.  1
1985 Ahlrichs R, Brode S, Ehrhardt C. Theoretical study of the stability of molecular P2, P4 (Td), and P8 (Oh) Journal of the American Chemical Society. 107: 7260-7264.  1
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.  1
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.  1
1984 Zirz C, Ahlrichs R. Structure and bonding in thiazyl fluorides Inorganic Chemistry. 23: 26-31.  1
1984 Böhm HJ, Ahlrichs R, Scharf P, Schiffer H. Intermolecular potentials for CH4, CH3F, CHF 3, CH3Cl, CH2Cl2, CH3CN and CO2 The Journal of Chemical Physics. 81: 1389-1395.  1
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