| 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 |
|
| Low-probability matches (unlikely to be authored by this person) |
| 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 |
0.299 |
|
| 1977 |
Ahlrichs R, Votava C, Zirz C. Comment: The bound 3Σ+u excited level of H+3 Journal of Chemical Physics. 66: 2771-2772. DOI: 10.1063/1.434209 |
0.298 |
|
| 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 |
0.296 |
|
| 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. DOI: 10.1021/Ja00285A004 |
0.296 |
|
| 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 |
0.296 |
|
| 1978 |
Ahlrichs R, Koch W. Computation of the complexation energies of BH3NH3 and BH3PH3 Chemical Physics Letters. 53: 341-344. DOI: 10.1016/0009-2614(78)85411-6 |
0.295 |
|
| 1994 |
Kovacs I, Balema V, Bassowa A, Matern E, Sattler E, Fritz G, Borrmann H, Bauernschmitt R, Ahlrichs R. Zur Bildung und Struktur der Phosphinophosphiniden‐phosphorane tBu2PPP(Me)tBu21, tBu(Me3Si)PPP(Me)tBu22 und tBu2PPP(Br)tBu23 Zeitschrift FüR Anorganische Und Allgemeine Chemie. 620: 2033-2040. DOI: 10.1002/Zaac.19946201204 |
0.295 |
|
| 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 |
0.294 |
|
| 1972 |
Ahlrichs R. Asymptotic behaviour of atomic bound state wavefunctions Chemical Physics Letters. 15: 609-612. DOI: 10.1016/0009-2614(72)80386-5 |
0.294 |
|
| 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. DOI: 10.1063/1.447773 |
0.294 |
|
| 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 |
0.294 |
|
| 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. DOI: 10.1021/Ma950194G |
0.294 |
|
| 1979 |
Keil F, Ahlrichs R. Magnetic properties of LiH, HF, and PH3 in its C3v and D3h structure Journal of Chemical Physics. 71: 2671-2675. DOI: 10.1063/1.438624 |
0.293 |
|
| 1974 |
Ahlrichs R. Methods for efficient evaluation of integrals for Gaussian type basis sets Theoretica Chimica Acta. 33: 157-167. DOI: 10.1007/Bf00526621 |
0.293 |
|
| 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 |
0.292 |
|
| 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. DOI: 10.1002/Anie.199203231 |
0.291 |
|
| 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 |
0.29 |
|
| 1975 |
Ahlrichs R, Driessler F. Direct determination of pair natural orbitals Theoretical Chemistry Accounts. 36: 275-287. DOI: 10.1007/Bf00549691 |
0.288 |
|
| 1984 |
Binnewies M, Solouki B, Bock H, Becherer R, Ahlrichs R. OPCl und SPCl: Ionisation in der Gasphase Angewandte Chemie. 96: 704-705. DOI: 10.1002/Ange.19840960919 |
0.288 |
|
| 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 |
0.288 |
|
| 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 |
0.288 |
|
| 1988 |
Ahlrichs R, Schunck S, Schnöckel H. Structure of Molecular PNO, Matrix Isolation and ab initio Calculations†‡ Angewandte Chemie. 27: 421-423. DOI: 10.1002/Anie.198804211 |
0.287 |
|
| 1995 |
Treutler O, Ahlrichs R. Efficient molecular numerical integration schemes The Journal of Chemical Physics. 102: 346-354. DOI: 10.1063/1.469408 |
0.286 |
|
| 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. DOI: 10.1002/Jcc.540141004 |
0.286 |
|
| 1976 |
Ahlrichs R, Heinzmann R, Zirz C. Conformation analysis of diphosphine Theoretical Chemistry Accounts. 43: 29-35. DOI: 10.1007/Bf00548954 |
0.285 |
|
| 1984 |
Böhm HJ, Meissner C, Ahlrichs R. Molecular dynamics simulation of liquid CH3F, CHF3, CH3Cl, CH3CN, CO2 and CS2 with new pair potentials Molecular Physics. 53: 651-672. DOI: 10.1080/00268978400102581 |
0.284 |
|
| 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. DOI: 10.1021/Ja00090A042 |
0.283 |
|
| 1979 |
Ahlrichs R. Many body perturbation calculations and coupled electron pair models Computer Physics Communications. 17: 31-45. DOI: 10.1016/0010-4655(79)90067-5 |
0.283 |
|
| 1971 |
Ahlrichs R. Error bounds for approximate rayleigh—schrödinger perturbation energies and wavefunctions Chemical Physics Letters. 10: 157-161. DOI: 10.1016/0009-2614(71)80449-9 |
0.282 |
|
| 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 |
0.282 |
|
| 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. DOI: 10.1002/Anie.199203531 |
0.28 |
|
| 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 |
0.28 |
|
| 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 Ed. in English). 40: 4217-4219. PMID 29712097 DOI: 10.1002/1521-3773(20011119)40:22<4217::Aid-Anie4217>3.0.Co;2-U |
0.279 |
|
| 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. DOI: 10.1002/Anie.199702331 |
0.279 |
|
| 1973 |
Ahlrichs R. Asymptotic behaviour of molecular bound state wavefunctions Chemical Physics Letters. 18: 521-524. DOI: 10.1016/0009-2614(73)80455-5 |
0.279 |
|
| 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 |
0.277 |
|
| 1978 |
Ahlrichs R, Hoffmann‐Ostenhof M, Hoffmann‐Ostenhof T. Bounds for the long‐range behavior of electronic wavefunctions Journal of Chemical Physics. 68: 1402-1410. DOI: 10.1063/1.435959 |
0.276 |
|
| 1996 |
Bauernschmitt R, Ahlrichs R. Stability analysis for solutions of the closed shell Kohn-Sham equation Journal of Chemical Physics. 104: 9047-9052. DOI: 10.1063/1.471637 |
0.276 |
|
| 1982 |
Ahlrichs R, Taylor PR. The structure of F2O2: Theoretical predictions and comparisons with F2 and F2O Chemical Physics. 72: 287-292. DOI: 10.1016/0301-0104(82)85125-2 |
0.276 |
|
| 1976 |
Keil F, Ahlrichs R. Theoretical study of SN2 reactions. Ab initio computations on HF and CI level Journal of the American Chemical Society. 98: 4787-4793. DOI: 10.1021/Ja00432A017 |
0.275 |
|
| 1988 |
Shepard R, Shavitt I, Pitzer RM, Comeau DC, Pepper M, Lischka H, Szalay PG, Ahlrichs R, Brown FB, Zhao J. A progress report on the status of the COLUMBUSMRCI program system International Journal of Quantum Chemistry. 34: 149-165. DOI: 10.1002/Qua.560340819 |
0.274 |
|
| 1979 |
Ahlrichs R, Levy B, Maeder F. One term approximation to and direct computation of oscillator strength sums Journal of Chemical Physics. 70: 2047-2048. DOI: 10.1063/1.437647 |
0.273 |
|
| 1975 |
Ahlrichs R. Hartree-Fock theory for negative ions Chemical Physics Letters. 34: 570-574. DOI: 10.1016/0009-2614(75)85564-3 |
0.272 |
|
| 1976 |
Ahlrichs R. Long‐range behavior of natural orbitals and electron density Journal of Chemical Physics. 64: 2706-2707. DOI: 10.1063/1.432491 |
0.272 |
|
| 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. DOI: 10.1021/Om9509296 |
0.268 |
|
| 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 |
0.268 |
|
| 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 |
0.267 |
|
| 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 |
0.262 |
|
| 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 |
0.261 |
|
| 1981 |
Ahlrichs R, Hoffmann-Ostenhof M, Hoffmann-Ostenhof T, Morgan JD. Bounds on the decay of electron densities with screening Physical Review A. 23: 2106-2117. DOI: 10.1103/Physreva.23.2106 |
0.261 |
|
| 1973 |
Ahlrichs R. Comments on the convergence of the ordinary Rayleigh-Schrödinger perturbation expansion Chemical Physics Letters. 18: 67-68. DOI: 10.1016/0009-2614(73)80340-9 |
0.261 |
|
| 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. DOI: 10.1002/(Sici)1521-3765(19980515)4:5<835::Aid-Chem835>3.0.Co;2-3 |
0.26 |
|
| 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. DOI: 10.1021/Ja00010A011 |
0.259 |
|
| 1986 |
ROESKY HW, AHLRICHS R, BRODE S. ChemInform Abstract: Trithiometaphosphate PS3-- an Anion with Phosphorus with the Coordination Number 3 Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198617032 |
0.255 |
|
| 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 |
0.255 |
|
| 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. DOI: 10.1002/Anie.199401991 |
0.253 |
|
| 1992 |
Soleilhavoup M, Baceiredo A, Treutler O, Ahlrichs R, Nieger M, Bertrand G. Synthesis and x-ray crystal structure of [(iso-Pr2N)2P(H)CP(N-iso-Pr2)2]+CF3SO3-: a carbene, a cumulene, or a phosphaacetylene? Journal of the American Chemical Society. 114: 10959-10961. DOI: 10.1021/Ja00053A042 |
0.253 |
|
| 1990 |
Horn H, Ahlrichs R. Energetic measure for the ionic character of bonds Journal of the American Chemical Society. 112: 2121-2124. DOI: 10.1021/Ja00162A012 |
0.253 |
|
| 1985 |
Ahlrichs R, Böhm H, Ehrhardt C, Scharf P, Schiffer H, Lischka H, Schindler M. Implementation of an electronic structure program system on the CYBER 205 Journal of Computational Chemistry. 6: 200-208. DOI: 10.1002/Jcc.540060307 |
0.253 |
|
| 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 |
0.253 |
|
| 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 |
0.251 |
|
| 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. DOI: 10.1021/Ja00273A008 |
0.249 |
|
| 1986 |
Roesky HW, Ahlrichs R, Brode S. Trithiometaphosphat PS−3 - ein Anion mit Phosphor der Koordinationszahl 3 Angewandte Chemie. 98: 91-93. DOI: 10.1002/Ange.19860980117 |
0.248 |
|
| 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 |
0.247 |
|
| 1990 |
Laqua G, Musso H, Boland W, Ahlrichs R. Force field calculations (MM2) of carbon lattices Journal of the American Chemical Society. 112: 7391-7392. DOI: 10.1021/Ja00176A046 |
0.246 |
|
| 1986 |
Roesky HW, Ahlrichs R, Brode S. Trithiometaphosphate PS3??an Anion with Phosphorus of Coordination Number 3 Angewandte Chemie International Edition in English. 25: 82-83. DOI: 10.1002/Anie.198600821 |
0.245 |
|
| 2005 |
Ahlrichs R, Fenske D, McPartlin M, Rothenberger A, Schrodt C, Wieber S. Phosphanstabilisierte Cu-Sb-Cluster: Synthesen, Strukturen und theoretische Untersuchungen von [Cu12(SbSiMe3)6(PiPr3)6], [Cu40Sb12(PMe3)20] und [Cu45Sb16(PEt2Me)16] Angewandte Chemie. 117: 4002-4005. DOI: 10.1002/Ange.200500593 |
0.242 |
|
| 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. DOI: 10.1002/Anie.199316551 |
0.239 |
|
| 1976 |
Ahlrichs R. Convergence properties of the intermolecular force series (1/ R -expansion) Theoretical Chemistry Accounts. 41: 7-15. DOI: 10.1007/Bf00558020 |
0.238 |
|
| 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 |
0.235 |
|
| 2003 |
Ahlrichs R, Anson CE, Fenske D, Hampe O, Rothenberger A, Sierka M. Templatsynthese von[CuII2CuI3K6(μ6-Cl)(μ3-OtBu)12] und theoretische Untersuchung des ersten gemischtvalenten Kupferalkoxids Angewandte Chemie. 115: 4169-4172. DOI: 10.1002/Ange.200351395 |
0.235 |
|
| 2007 |
Ahlrichs R, Eichhöfer A, Fenske D, May K, Sommer H. Molekülstruktur und theoretische Untersuchungen von (PPh4)2[Bi10Cu10(SPh)24] Angewandte Chemie. 119: 8402-8405. DOI: 10.1002/Ange.200703325 |
0.235 |
|
| 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. |
0.234 |
|
| 1994 |
Dehnen S, Schäfer A, Fenske D, Ahlrichs R. Neue Schwefel- und Selen-verbrückte Kupfercluster; ab-initio-Berechnungen von [Cu2nSen(PH3)m]-Clustern Angewandte Chemie. 106: 786-790. DOI: 10.1002/Ange.19941060713 |
0.234 |
|
| 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 |
0.233 |
|
| 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 |
0.233 |
|
| 1989 |
Krause A, Musso H, Boland W, Ahlrichs R, Gleiter R, Boese R, Bär M. all-cis-1,4,7,10-Cyclododecatetraene-X-Ray Structure Analysis and Photoelectron Spectrum Angewandte Chemie International Edition in English. 28: 1379-1381. DOI: 10.1002/Anie.198913791 |
0.231 |
|
| 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 |
0.231 |
|
| 1984 |
Binnewies M, Solouki B, Bock H, Becherer R, Ahlrichs R. O?P?Cl and S?P?Cl: Gas-Phase Ionization Angewandte Chemie International Edition in English. 23: 731-732. DOI: 10.1002/Anie.198407311 |
0.229 |
|
| 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 |
0.229 |
|
| 2001 |
Schisler A, Lönnecke P, Huniar U, Ahlrichs R, Hey-Hawkins E. Natriumtetra‐tert‐butylcyclopentaphosphanid – Synthese, Struktur und unerwartete Bildung eines Nickel(0)‐tri‐tert‐butylcyclopentaphosphen‐Komplexes Angewandte Chemie. 113: 4345-4348. DOI: 10.1002/1521-3757(20011119)113:22<4345::Aid-Ange4345>3.0.Co;2-3 |
0.227 |
|
| 1977 |
Ahlrichs R, Heinzmann R. Stability and reactivity of the silicon-carbon double bond Journal of the American Chemical Society. 99: 7452-7456. DOI: 10.1021/Ja00465A009 |
0.227 |
|
| 1984 |
Binnewies M, Solouki B, Bock H, Becherer R, Ahlrichs R. Gas Phase Reactions. Part 47. Phosphenous Chloride (O:P-Cl) And Thiophosphenous Chloride (S:P-Cl): Gas Phase Ionization Cheminform. 15. DOI: 10.1002/Chin.198450001 |
0.226 |
|
| 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 |
0.225 |
|
| 2013 |
Rapps T, Ahlrichs R, Waldt E, Kappes MM, Schooss D. Innenrücktitelbild: Über die Struktur 55‐atomiger Übergangsmetallcluster und deren Beziehung zur Festkörperstruktur (Angew. Chem. 23/2013) Angewandte Chemie. 125: 6227-6227. DOI: 10.1002/Ange.201303643 |
0.224 |
|
| 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 |
0.224 |
|
| 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. |
0.223 |
|
| 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 |
0.222 |
|
| 1986 |
Ahlrichs R, Brode S, Ehrhardt C. Theoretical Study of the Stability of Molecular P2, P4, and P8. Cheminform. 17. DOI: 10.1002/Chin.198611001 |
0.222 |
|
| 1985 |
Ahlrichs R, Brode S, Ehrhardt C. Theoretical study of the stability of molecular P2, P4 (T.alpha.), and P8 (Oh) Journal of the American Chemical Society. 107: 7260-7264. DOI: 10.1021/Ja00311A005 |
0.219 |
|
| 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 |
0.218 |
|
| 1994 |
Dohmeier C, Schnöckel H, Robl C, Schneider U, Ahlrichs R. [P4(Cp*Al)6]: eine Verbindung mit ungewöhnlicher P4Al6-Käfigstruktur† Angewandte Chemie. 106: 225-227. DOI: 10.1002/Ange.19941060224 |
0.217 |
|
| 1997 |
Ahlrichs R, von Arnim M, Eisenmann J, Fenske D. Synthese und Struktur von sowie Bindungsverhältnisse in [(HgPtBu)4]3 Angewandte Chemie. 109: 243-245. DOI: 10.1002/Ange.19971090308 |
0.217 |
|
| 1993 |
Ahlrichs R, Böhm HJ, Brode S, Tang KT, Toennies JP. Erratum: Interaction potentials for alkali ion‐rare gas and halogen ion‐rare gas systems [J. Chem. Phys. 88, 6290 (1988)] The Journal of Chemical Physics. 98: 3579-3579. DOI: 10.1063/1.465110 |
0.214 |
|
| 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. |
0.214 |
|
| 1992 |
Schneider U, Ahlrichs R, Horn H, Schäfer A. Ab‐initio‐Untersuchungen zu Struktur und Stabilität von [R3SiAl]4, R = H, Me, tBu Angewandte Chemie. 104: 327-329. DOI: 10.1002/Ange.19921040322 |
0.211 |
|
| 1989 |
Krause A, Musso H, Boland W, Ahlrichs R, Gleiter R, Boese R, Bär M. All-cis-1,4,7,10-Cyclododecatetraen – Röntgen-strukturanalyse und Photoelektronenspektrum Angewandte Chemie. 101: 1401-1402. DOI: 10.1002/Ange.19891011021 |
0.207 |
|
| 1989 |
Häser M, Ahlrichs R. Improvements on the direct SCF method Journal of Computational Chemistry. 10: 104-111. DOI: 10.1002/Jcc.540100111 |
0.206 |
|
| 1993 |
Dohmeier C, Schnöckel H, Robl C, Schneider U, Ahlrichs R. Decamethylaluminocenium, ein π‐stabilisiertes R2Al+‐Kation Angewandte Chemie. 105: 1714-1716. DOI: 10.1002/Ange.19931051132 |
0.204 |
|
| 1992 |
Ahlrichs R, Fenske D, Oesen H, Schneider U. Synthese und Struktur von [Ni(PtBu)6 und [Ni5(PtBu)6(CO)5] sowie Rechnungen zur elektronischen Struktur von [Ni(PtBu)6] und (PR)6, R =tBu, Me Angewandte Chemie. 104: 312-314. DOI: 10.1002/Ange.19921040315 |
0.203 |
|
| 1999 |
von Hänisch C, Fenske D, Kattannek M, Ahlrichs R. [In3(In2)3(PhP)4(Ph2P2)3Cl7(PEt3)3] — eine neue molekulare III/V-Verbindung mit einem ungewöhnlichen 19atomigen Polyedergerüst Angewandte Chemie. 111: 2900-2902. DOI: 10.1002/(Sici)1521-3757(19990917)111:18<2900::Aid-Ange2900>3.0.Co;2-A |
0.202 |
|
| 2000 |
Ahlrichs R, Besinger J, Eichhöfer A, Fenske D, Gbureck A. Herstellung, Struktur und Bindungsverhältnisse in den gemischtvalenten Clustern [Cu32As10(dppm)8] und [Cu26Te12(PEt2Ph)12] Angewandte Chemie. 112: 4089-4093. DOI: 10.1002/1521-3757(20001103)112:21<4089::Aid-Ange4089>3.0.Co;2-F |
0.201 |
|
| 1988 |
Ahlrichs R, Schunck S, Schnöckel H. Zur Struktur von molekularem PNO, Matrixisolation und ab‐initio‐Rechnungen Angewandte Chemie. 100: 418-420. DOI: 10.1002/Ange.19881000321 |
0.2 |
|
| 1999 |
Fritz G, Matern E, Krautscheid H, Ahlrichs R, Olkowska JW, Pikies J. Bildung und Struktur des iso‐Tetraphosphans P(PtBu2)3: ein Molekül mit einem planaren, dreibindigen P‐Atom Zeitschrift FüR Anorganische Und Allgemeine Chemie. 625: 1604-1607. DOI: 10.1002/(Sici)1521-3749(199910)625:10<1604::Aid-Zaac1604>3.0.Co;2-O |
0.2 |
|
| 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. |
0.195 |
|
| 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 |
0.195 |
|
| 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 |
0.194 |
|
| 2007 |
Oger E, Crawford N, Kelting R, Weis P, Kappes M, Ahlrichs R. Borcluster-Kationen: Übergang von planaren zu zylindrischen Strukturen Angewandte Chemie. 119: 8656-8659. DOI: 10.1002/Ange.200701915 |
0.194 |
|
| 1984 |
Boehm HJ, Ahlrichs R, Scharf P, Schiffer H. Intermolecular Potentials For Methane, Fluoromethane, Trifluoromethane, Chloromethane, Dichloromethane, Acetonitrile, And Carbon Dioxide Cheminform. 15. DOI: 10.1002/Chin.198446065 |
0.193 |
|
| 2010 |
PLITT HS, SCHNOECKEL H, BAER M, AHLRICHS R. ChemInform Abstract: Matrix-Investigations on Monomeric Copper(I) Chloride and Its Complexes with N2 and PN Ligands. IR Spectroscopic Results and ab initio Calculations. Cheminform. 23: no-no. DOI: 10.1002/CHIN.199216009 |
0.189 |
|
| 2013 |
Rapps T, Ahlrichs R, Waldt E, Kappes MM, Schooss D. Über die Struktur 55‐atomiger Übergangsmetallcluster und deren Beziehung zur Festkörperstruktur Angewandte Chemie. 125: 6218-6221. DOI: 10.1002/Ange.201302165 |
0.186 |
|
| 1975 |
Rode BM, Ahlrichs R. Notizen: Quantum Chemical Investigations on the Structure of the Gas Phase Ion Solvates M+(DMF-CH3+) Zeitschrift FüR Naturforschung A. 30: 1792-1793. DOI: 10.1515/zna-1975-1247 |
0.183 |
|
| 2000 |
Reiß P, Weigend F, Ahlrichs R, Fenske D. [{Ag(tBuNH2)2}4][{Ag(tBuNH2)(tBuN=CHCH3)}2][Ag12(CF3CO2)14] – eine Verbindung mit einem Ag128+-Clusterkern Angewandte Chemie. 112: 4085-4089. DOI: 10.1002/1521-3757(20001103)112:21<4085::Aid-Ange4085>3.0.Co;2-2 |
0.181 |
|
| 1993 |
Ahlrichs R. Werner Kutzelnigg a personal view Theoretica Chimica Acta. 87: 1-4. DOI: 10.1007/Bf01113524 |
0.169 |
|
| 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. |
0.167 |
|
| 1985 |
AHLRICHS R, LIN Z, SCHNOECKEL H. ChemInform Abstract: STRUCTURES OF THE MOLECULES ALUMINUM FLUORIDE DIMER ((ALF)2), ALUMINUM FLUORIDE OXIDE (OALF), AND ALUMINUM FLUORIDE OXIDE DIMER (OALF)2). MATRIX IR STUDIES AND AB INITIO SCF CALCULATIONS Chemischer Informationsdienst. 16. DOI: 10.1002/CHIN.198513002 |
0.165 |
|
| 2010 |
PLITT HS, BAER MR, AHLRICHS R, SCHNOECKEL H. ChemInform Abstract: (Cu(η2-H2)Cl), a Model Compound for H2 Complexes; IR Spectroscopic Identification and ab initio Calculations Cheminform. 22: no-no. DOI: 10.1002/CHIN.199135003 |
0.165 |
|
| 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 |
0.159 |
|
| 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 |
0.158 |
|
| 1975 |
AHLRICHS R, KEIL F. ChemInform Abstract: STRUCTURE AND BONDING IN DINITROGEN TETROXIDE (N2O4) Chemischer Informationsdienst. 6: no-no. DOI: 10.1002/CHIN.197509001 |
0.154 |
|
| 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 |
0.15 |
|
| 1974 |
Ahlrichs R, Keil F. Structure and bonding in dinitrogen tetroxide (N2O4) Journal of the American Chemical Society. 96: 7615-7620. DOI: 10.1021/ja00832a002 |
0.143 |
|
| 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 |
0.143 |
|
| 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 |
0.138 |
|
| 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. DOI: 10.1002/ANIE.199702331 |
0.138 |
|
| 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 |
0.133 |
|
| 1981 |
Ahlrichs R, Taylor PR. P. Čársky and M. Urban: Ab initio calculations, methods and applications in chemistry, in lecture notes in chemistry, Springer-Verlag Berlin, Heidelberg, New York 1980. 247 Seiten, Preis: DM 35,60 Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 85: 250-250. DOI: 10.1002/BBPC.19810850322 |
0.13 |
|
| 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. |
0.125 |
|
| 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 |
0.12 |
|
| 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. |
0.105 |
|
| 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 |
0.104 |
|
| 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 |
0.103 |
|
| 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 |
0.102 |
|
| 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 |
0.099 |
|
| 1983 |
Votava C, Ahlrichs R, Geiger A. The HCl–HCl interaction: From quantum mechanical calculations to properties of the liquid The Journal of Chemical Physics. 78: 6841-6848. DOI: 10.1063/1.444630 |
0.099 |
|
| 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. |
0.096 |
|
| 1982 |
Ahlrichs R. J. Hinze (Ed.): The Unitary Group for the Evaluation of Electronic Energy Matrix Elements. Unitary Group Workshop 1979. Lecture Notes in Chemistry, Vol. 22. Springer-Verlag, Berlin-Heidelberg-New York 1981. 371 Seiten, Preis: DM 53.50. Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 86: 263-263. DOI: 10.1002/BBPC.19820860317 |
0.096 |
|
| 1990 |
KRAUSE A, MUSSO H, BOLAND W, AHLRICHS R, GLEITER R, BOESE R, BAER M. ChemInform Abstract: all-cis-1,4,7,10-Cyclododecatetraene (II). X-Ray Structure Analysis and Photoelectron Spectrum. Cheminform. 21. DOI: 10.1002/chin.199003134 |
0.083 |
|
| 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. |
0.077 |
|
| 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 |
0.076 |
|
| 1990 |
Kölmel C, Ahlrichs R. An ab initio investigation of copper complexes with supershort Cu-Cu distances Journal of Physical Chemistry. 94: 5536-5542. |
0.065 |
|
| 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 |
0.064 |
|
| 1984 |
Ahlrichs R. R. Daudel, G. Leroy, D. Peeters, and M. Sana:Quantum Chemistry, John Wiley & Sons, Chichester, New York, Brisbane, Toronto, Singapore 1983. 558 Seiten, Preis: £ 48.50 Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 88: 1165-1165. DOI: 10.1002/BBPC.198400027 |
0.062 |
|
| 1993 |
Haase F, Ahlrichs R. Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program Journal of Computational Chemistry. 14: 907-912. |
0.052 |
|
| 1983 |
Ahlrichs R. P.-O. Löwdin, B. Pullmann: New Horizons of Quantum Chemistry. Proceedings of the Fourth International Congress of Quantum Chemistry. D. Reidel Publishing Company, Dordrecht, Boston, London 1983. 457 Seiten, Preis: $ 67.50 Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 87: 836-837. DOI: 10.1002/bbpc.19830870928 |
0.051 |
|
| 1988 |
Ahlrichs R. Chemie, Mathematik, Informatik: MATH/CHEM/COMP 1987. Von R. C. Lacher. Elsevier Science Publishers, Amsterdam - Oxford - New York - Tokyo 1988. 378 S., Abb., Formeln. $ 144.75. ISBN 0-444-42930-1 Nachrichten Aus Chemie, Technik Und Laboratorium. 36: 1224-1225. DOI: 10.1002/nadc.19880361115 |
0.05 |
|
| 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. |
0.046 |
|
| 1977 |
Reinsch E-, Gutman I, Ahlrichs R, Nikitin EE. Book reviews Theoretica Chimica Acta. 45: 73-78. DOI: 10.1007/BF00551461 |
0.01 |
|
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