Reinhart Ahlrichs
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German theoretical chemist
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Chemistry
Reinhart Ahlrichs's Degrees
- PhD Chemistry Karlsruhe Institute of Technology
Why Is Reinhart Ahlrichs Influential?
(Suggest an Edit or Addition)According to Wikipedia, Reinhart Ahlrichs was a German theoretical chemist. Biography Ahlrichs was born on the 16 January 1940 in Göttingen. He studied Physics at the University of Göttingen and received his PhD in 1968 with W. A. Bingel. From 1968-69 he was assistant at Göttingen with Werner Kutzelnigg and from 1969-70 Postdoctoral Fellow with C. C. J. Roothaan at the University of Chicago.
Reinhart Ahlrichs's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. (2005) (15476)
- Fully optimized contracted Gaussian basis sets for atoms Li to Kr (1992) (6927)
- Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr (1994) (6699)
- ELECTRONIC STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS: THE PROGRAM SYSTEM TURBOMOLE (1989) (6502)
- Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory (1996) (4141)
- Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials (1997) (2619)
- Auxiliary basis sets to approximate Coulomb potentials (1995) (2088)
- RI-MP2: optimized auxiliary basis sets and demonstration of efficiency (1998) (1951)
- Efficient molecular numerical integration schemes (1995) (1896)
- Adiabatic time-dependent density functional methods for excited state properties (2002) (1750)
- Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290) (1995) (1166)
- Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr (2003) (798)
- Improvements on the direct SCF method (1989) (787)
- The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) (1988) (738)
- Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation (2003) (737)
- STABILITY ANALYSIS FOR SOLUTIONS OF THE CLOSED SHELL KOHN-SHAM EQUATION (1996) (628)
- An efficient implementation of second analytical derivatives for density functional methods (2002) (455)
- The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations (2002) (441)
- Intermolecular forces in simple systems (1977) (432)
- Turbomole (2014) (431)
- The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional (1985) (419)
- Performance of parallel TURBOMOLE for density functional calculations (1998) (409)
- CALCULATION OF EXCITATION ENERGIES WITHIN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY USING AUXILIARY BASIS SET EXPANSIONS (1997) (407)
- Structures of small gold cluster cations (Aun+, n<14): Ion mobility measurements versus density functional calculations (2002) (380)
- Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory (2000) (344)
- Nuclear second analytical derivative calculations using auxiliary basis set expansions (2004) (313)
- Boron cluster cations: transition from planar to cylindrical structures. (2007) (306)
- 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 (1975) (270)
- Experiment versus Time Dependent Density Functional Theory Prediction of Fullerene Electronic Absorption (1998) (267)
- A progress report on the status of the COLUMBUS MRCI program system (1988) (263)
- 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 (1975) (238)
- Geometry optimization in generalized natural internal coordinates (1999) (215)
- Many body perturbation calculations and coupled electron pair models (1979) (213)
- Population analysis based on occupation numbers of modified atomic orbitals (MAOs) (1976) (199)
- Efficient evaluation of three-center two-electron integrals over Gaussian functions (2004) (190)
- Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions (1985) (187)
- Erratum: “Time-dependent density functional methods for excited state properties” [J. Chem. Phys. 117, 7433 (2002)] (2004) (157)
- Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene. (2003) (155)
- Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods. (2009) (155)
- The choice of Gaussian basis sets for molecular electronic structure calculations (1981) (150)
- Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters (1992) (147)
- Clusters of aluminium, a density functional study (1999) (146)
- Electronic transport through single conjugated molecules (2002) (146)
- Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program (1993) (142)
- A study of short‐range repulsions (1982) (141)
- Interaction potentials for alkali ion–rare gas and halogen ion–rare gas systems (1988) (139)
- Implementation of an electronic structure program system on the CYBER 205 (1985) (137)
- An improved method for density functional calculations of the frequency-dependent optical rotation (2002) (137)
- A direct algorithm for self‐consistent‐field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency‐dependent polarizabilities (1993) (133)
- 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 (1968) (125)
- Density functional study of palladium clustersElectronic supplementary information (ESI) available: Summary of calculated Pdn clusters (n?=?4?309) and their geometries. See http://www.rsc.org/suppdata/cp/b3/b303347c/ (2003) (122)
- Contracted all-electron Gaussian basis sets for atoms Rb to Xe (2000) (117)
- Clusters of Phosphorus: A Theoretical Investigation (1992) (113)
- The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F2 (1985) (110)
- Bounds on the decay of electron densities with screening (1981) (105)
- Intermolecular potentials for ammonia based on the test particle model and the coupled pair functional method (1986) (104)
- Intermolecular potentials for CH4, CH3F, CHF3, CH3Cl, CH2Cl2, CH3CN, and CO2 (1984) (99)
- Long‐range behavior of natural orbitals and electron density (1976) (99)
- Theoretical study on clusters of magnesium (2001) (97)
- Molecular dynamics simulation of liquid CH3F, CHF3, CH3Cl, CH3CN, CO2 and CS2 with new pair potentials (1984) (93)
- Theoretical study of SN2 reactions. Ab initio computations on HF and CI level (1976) (92)
- 27Al NMR spectroscopic investigation of aluminum(I) compounds : ab initio calculations and experiment (1993) (86)
- Have the ions C2H+3 and C2H+5 classical or non-classical structure? (1973) (85)
- Direct determination of pair natural orbitals (1975) (85)
- PNO-CI (pair natural-orbital configuration interaction) and CEPA-PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. (1975) (83)
- Methods for efficient evaluation of integrals for Gaussian type basis sets (1974) (82)
- Ab initio calculations on small hydrides including electron correlation (1970) (82)
- Convergence properties of the intermolecular force series (1/R-expansion) (1976) (82)
- Prescreening of two‐electron integral derivatives in SCF gradient and Hessian calculations (1991) (81)
- Theoretical studies of ligand-free cadmium selenide and related semiconductor clusters (2002) (81)
- A test particle model potential for formamide and molecular dynamics simulations of the liquid (1987) (79)
- Theoretical study of the H5+ system (1975) (79)
- The structure of magnesium alanate. (2003) (78)
- Parallel direct SCF and gradient program for workstation clusters (1993) (76)
- Ethylene insertion in the homogeneous Ziegler-Natta catalysis: an ab initio investigation on a correlated level (1994) (76)
- Approximation of d- and f-type orbitals by spherical gaussian functions (1973) (73)
- Cadmium selenide semiconductor nanocrystals: a theoretical study (1998) (72)
- Al-Eu and Al-Yb donor-acceptor bonds. (2006) (72)
- Density functional theory calculations and exploration of a possible mechanism of N2 reduction by nitrogenase. (2004) (71)
- The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2 (1985) (70)
- An ab initio investigation of copper complexes with supershort copper-copper distances (1990) (70)
- The prediction of nuclear quadrupole moments from abinitio 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 (1987) (70)
- The N2-N2 interaction (1985) (70)
- Theoretical study of the stability of molecular P2, P4 (T.alpha.), and P8 (Oh) (1985) (69)
- Quantum-chemical study of C84 fullerene isomers (1992) (64)
- Synthesis and x-ray crystal structure of [(iso-Pr2N)2P(H)CP(N-iso-Pr2)2]+CF3SO3-: a carbene, a cumulene, or a phosphaacetylene? (1992) (60)
- Zintl Anions as Starting Compounds for the Synthesis of Polynuclear Transition Metal Complexes (1996) (60)
- Hartree-Fock theory for negative ions (1975) (59)
- Decamethylaluminocenium, a π-stabilized R2Al+ cation (1993) (59)
- Comment on “Assessment of exchange correlation functionals” [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160–166] (2000) (58)
- The HCl–HCl interaction: From quantum mechanical calculations to properties of the liquid (1983) (58)
- Electronic photodissociation spectroscopy of Aun- x Xe (n = 7-11) versus time-dependent density functional theory prediction. (2004) (57)
- Stability and reactivity of the silicon-carbon double bond (1977) (57)
- On the structures of 55-atom transition-metal clusters and their relationship to the crystalline bulk. (2013) (56)
- Formation of hydronium ions on Brønsted sites in zeolitic catalysts: a quantum-chemical ab initio study (1990) (55)
- Ab initio studies of small sodium–sodium halide clusters, NanCln and NanCln−1 (n≤4) (1992) (54)
- Structures of Al(n), its anions and cations up to n = 34: a theoretical investigation. (2010) (53)
- [P4(Cp*Al)6]: A Compound with an Unusual P4Al6 Cage Structure (1994) (53)
- Ab initio calculations on small hydrides including electron correlation (1968) (53)
- Brønsted sites in zeolitic catalysts. An ab initio study of local geometries and of the barrier for proton jumps between neighbouring sites (1989) (53)
- Fullerene C80: Are there still more isomers? (2001) (52)
- An ab initio investigation of clusters NanCln (1992) (51)
- The influence of electron correlation on reaction energies. The dimerization energies of BH3 and LiH (1974) (50)
- Synthesis and Structure of a Neutral SiAl14 Cluster (2000) (50)
- Theoretical study of the dipole moments of selected alkaline‐earth halides (1986) (49)
- A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials. (2006) (49)
- Small tin cluster anions: transition from quasispherical to prolate structures. (2009) (48)
- Ab-initio calculations on small hydrides including electron correlation (1973) (48)
- "Schrödinger inequalities" and asymptotic behavior of many-electron densities (1978) (46)
- New Sulfur‐ and Selenium‐Bridged Copper Clusters; Ab Initio Calculations on [Cu2nSen(PH3)m] Clusters (1994) (45)
- Formation and structure of molecular O:P-F. Mass spectrometry, infrared spectra of the matrix isolated species and ab initio calculations (1986) (44)
- Structures, C–H and C–CH3 bond energies at borders of polycyclic aromatic hydrocarbons (2000) (44)
- Gas phase acidities and molecular geometries of H3SiOH, H3COH, and H2O (1990) (44)
- Binding energies and structures of NH3 clusters (1989) (42)
- Reaction pathways for growth of polycyclic aromatic hydrocarbons under combustion conditions, a DFT study (2004) (42)
- Molecular dynamics simulation of liquid CH2Cl2 and CHCl3 with new pair potentials (1985) (42)
- An Ab Initio Study of Structures and Energetics of Copper Sulfide Clusters (1996) (41)
- Absolute configuration of D(2)-symmetric fullerene C(84). (2002) (41)
- Atom distributions in binary atom clusters: a perturbational approach and its validation in a case study. (2004) (41)
- Asymptotic behavior of atomic bound state wave functions (1973) (40)
- Structures and properties of neutral gallium clusters: a theoretical investigation. (2011) (39)
- Quantum chemical treatments of metal clusters (2010) (39)
- An ab initio study of the electronic structure of diimide (1976) (38)
- An optimized MD program for the vector computer cyber 205 (1986) (38)
- Origin of the dimerization energy of BH3 to B2H6 (1970) (37)
- Ab-Initio Calculations of Small Hydrides including electron correlation: II. Preliminary results for the CH4 ground state (1968) (37)
- Model potential calculations for ground and excited states of LiNa (1977) (36)
- Bonding in the aluminum cage compounds [Al(η5-C5R5)]4 and Al4X4, XH, F, Cl (1991) (36)
- Magnetic properties of LiH, HF, and PH3 in its C3v and D3h structure (1979) (35)
- An ab initio treatment of the electronic absorption spectra of excess‐electron alkali halide clusters Nan+1Cln up to Na18Cl17 (1995) (35)
- Photodissociation spectroscopy of Ag4+(N2)m, m=0–4 (2000) (35)
- On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals (1966) (35)
- Excess‐electron alkali halide clusters Kn+1Cln and Lin+1Fn: A theoretical study (1994) (35)
- Molecular PO2Cl: matrix IR investigations and ab initio SCF calculations (1986) (34)
- Electronic structure and bonding in the ground state of Cu2 (1985) (34)
- The hartree-fock and the correlation energies of the H + 3 ion and their dependence on the nuclear configuration (1967) (33)
- Aqueous Ethylenediamine Dihydroxo Palladium(II): A Coordinating Agent for Low‐ and High‐Molecular Weight Carbohydrates (1998) (32)
- Asymptotic behaviour of atomic bound state wavefunctions (1972) (31)
- Theoretical study of the molecular ions SiH−5 and SiH−3 (1975) (31)
- Phosphorus-nitrogen multiple bonds: a theoretical investigation of structure and bonding in (NH)2PNH2, (NH2)2PN, and the (cyclic dimer P2N6H8 (1985) (31)
- The stability of PN and (PN)3. Ab initio calculations and matrix infrared investigations (1989) (30)
- Ab Initio Study of Structures and Energetics of Small Copper-Selenium Clusters (1994) (30)
- A Square As4 and a Prismatic As6 Structure as Complex Ligands (1997) (30)
- Ab initio study of structure, stability and ionization potentials of the anions PF−6 and P2F−11 (1990) (30)
- Synthesis and structure of [Ag26In18S36Cl6(dppm)10(thf)4][InCl4(thf)]2--a combined approach of theory and experiment. (2004) (29)
- [AltBu] −6: EPR Spectroscopic Evidence and Ab Initio Calculations (1993) (29)
- Reactions of P/S-containing proligands with coinage metal salts: a new route to polynuclear complexes with unusual structural types. (2005) (29)
- An ab initio investigation of structure and energetics of clusters KnCln and LinFn (1994) (29)
- STRUCTURE AND BONDING IN DINITROGEN TETROXIDE (N2O4) (1974) (29)
- 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 (1992) (28)
- Sodium Tetra-tert-butylcyclopentaphosphanide: Synthesis, Structure, and Unexpected Formation of a Nickel(0) Tri-tert-butylcyclopentaphosphene Complex. (2001) (28)
- Energetic measure for the ionic character of bonds (1990) (28)
- Proton transfer in ammonia cluster cations: molecular dynamics in a self consistent field (1991) (27)
- Ab Initio Investigations of Structure and Stability of [R3SiAl]4, R = H, Me, tBu† (1992) (27)
- Structure of Molecular PNO, Matrix Isolation and ab initio Calculations†‡ (1988) (27)
- Theoretical investigation of structure and stability of oligomers of LiH, NaH, LiF, and NaF (1977) (27)
- [Cu(η2‐H2)Cl], a Model Compound for H2 Complexes. Ab Initio Calculations and Identification by IR Spectroscopy (1991) (26)
- Theoretical investigation of clusters of phosphorus and arsenic: fascination and temptation of high symmetries. (2008) (26)
- Structures and energetics of small lead cluster ions. (2011) (26)
- Antiprotonic helium and lithium with one or two electrons (1982) (26)
- The C-Li bond in methyllithium. Binding energy and ionic character (1986) (25)
- Gallium(I)-alkaline earth metal donor-acceptor bonds. (2007) (25)
- 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. (1982) (25)
- 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. (2006) (25)
- Communications: Tin cluster anions (Sn(n)-, n=18, 20, 23, and 25) comprise dimers of stable subunits. (2010) (24)
- 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 (1984) (24)
- The electron correlation contribution to the nuclear magnetic shielding tensor of the hydrogen molecule (1995) (24)
- Ab initio treatment of (H2O)2- and (H2O)6- (2000) (23)
- Small clusters of aluminum and tin: highly correlated calculations and validation of density functional procedures. (2011) (23)
- Asymptotic behaviour of molecular bound state wavefunctions (1973) (23)
- [{Ag(tBuNH2 )2 }4 ][{Ag(tBuNH2 )(tBuN=CHCH3 )}2 ][Ag12 (CF3 CO2 )14 ]: A Compound with an Ag128+ Cluster Core. (2000) (23)
- Zwitterionic λ5Si-Organofluorosilicates of the Formula Types F4SiCH2NMe2R and F3MeSiCH2NMe2R (R = H, Me) and Related Compounds: Synthesis, Structure, and Dynamic Behavior† (1996) (23)
- Twisted Double Bond in Methylenephosphonium Ions. A Theoretical Investigation (1991) (22)
- Ab initio calculations on small hydrides including Electron correlation (1970) (22)
- Structures of tin cluster cations Sn3(+) to Sn15(+). (2010) (22)
- OPCl and SPCl: Gas‐Phase Ionization (1984) (22)
- Absolute acidities and site specific properties of zeolite catalysts modelled by advanced computational chemistry technology (1999) (21)
- The impact of higher polarization basis sets on molecular ab initio results. III: The ground state of Cl2 in comparison with other diatomics (1985) (21)
- Nonempirical direct SCF calculations on sodalite and double six-ring models of SiO2 and AlPO4 minerals: H24Si24O60, H12Si12O30, H12Al6P6O30 (1989) (21)
- Auto-ionised products from the reaction of sodium clusters with dioxygen: Theory and experiment (2000) (20)
- The structure of F2O2: Theoretical predictions and comparisons with F2 and F2O (1982) (20)
- Comment: The bound 3Σ+u excited level of H+3 (1977) (20)
- Computation of the complexation energies of BH3NH3 and BH3PH3 (1978) (20)
- STRUCTURE AND BONDING IN THIAZYL FLUORIDES (1984) (20)
- Anab initio investigation of Cu2Se and Cu4Se2 (1993) (20)
- A simple treatment of intermolecular interactions: Synthesis of ab initio calculations and combination rules (1983) (20)
- An ab initio study of the monoxides and dioxides of sodium (1998) (19)
- Theoretical computation of the binding energy of BH3NH3, a difficult case (1981) (19)
- Ab initio 13C NMR shifts of several C84 isomers (1993) (19)
- Relativistic and non-relativistic electronic molecular-structure calculations for dimers of 4p-, 5p-, and 6p-block elements. (2012) (19)
- A new rigid motion algorithm for MD simulations (1986) (18)
- Synthesis and Structure of Two Ionic Copper Indium Selenolate Cluster Complexes [As(C6H5)4]2[Cu6In4(SeC6H5)16Cl4] and [As(C6H5)4][Cu7In4(SeC6H5)20] (2006) (18)
- Bounds for the long‐range behavior of electronic wavefunctions (1978) (18)
- Molecular Alloys: Syntheses and Structures of the Copper−Antimony Clusters [Cu17Sb8(dppm)6(Ph2PCHPPh2)] and [Cu20Sb10(PCy3)8] (2004) (18)
- Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines (1992) (18)
- Structure and bonding in diphosphinocarbenes. An ab initio investigation (1993) (17)
- Ruthenium Cluster Structure Change Induced by Hydrogen Adsorption: Ru19– (2017) (17)
- The structure of C2H4 clusters from theoretical interaction potentials and vibrational predissociation data (1990) (17)
- Structural evolution of small ruthenium cluster anions. (2015) (17)
- Theoretical investigation of next neighbour interactions and ring strain in linear and monocyclic phosphanes (1989) (17)
- Geometry and binding energy of ClF and ClF3 (1985) (17)
- Phosphine-stabilized copper-antimony clusters: syntheses, structures, and theoretical investigations of [Cu12(SbSiMe3)6(PiPr3)6], [Cu40Sb12(PMe3)20], and [Cu45Sb16(PEt2Me)16]. (2005) (16)
- Molecular dynamics simulations of liquid CHClF2 with a test-particle model potential (1986) (16)
- Trithiometaphosphate PS 3−—an Anion with Phosphorus of Coordination Number 3 (1986) (16)
- Electron counts for face-bridged octahedral transition metal clusters. (2002) (16)
- Molecular structure and theoretical studies of (PPh4)2[Bi10Cu10(SPh)24]. (2007) (16)
- Quantum chemistry: Large molecules — small computers (1998) (16)
- Synthesis, Crystal Structure, and Binding Properties of the Mixed Valence Clusters [Cu32 As30 (dppm)8 ] and [Cu26 Te12 (PEt2 Ph)12 ]. (2000) (16)
- Structures of medium-sized ruthenium clusters: the octahedral motif. (2014) (15)
- Structure of beryllium boron hydrides BeBH5 and BeB2H8 (1973) (15)
- Electronic excitation energies in copper selenide clusters (1996) (15)
- Electronic structures of the boron cage molecules B4H4, B4Cl4 and B4F4 (1989) (15)
- [In3(In2)3(PhP)4(Ph2P2)3Cl7(PEt3)3]– A New Molecular III/V Compound Featuring an Unusual 19-Atom Cage (1999) (14)
- Structures and spectra of Na(NH3)n=1,2 (1994) (14)
- Structures and C–H bond energies of hydrogenated polycyclic aromatic hydrocarbons (2000) (14)
- Structure and bonding in simple thiazyl compounds (1986) (13)
- Some limitations of the MINDO/3 method (1978) (13)
- Density Functional Study of Palladium Clusters (2003) (13)
- Effects of ligand coverage on properties of palladium clusters. A density functional theory study (2004) (13)
- 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. (2009) (13)
- The Coupled Pair Approximation (2007) (13)
- Preparation, Geometric and Electronic Structures of [Bi2Cu4(SPh)8(PPh3)4] with a Bi2 Dumbbell, [Bi4Ag3(SePh)6Cl3(PPh3)3]2 and [Bi4Ag3(SePh)6X3(PPhiPr2)3]2 (X = Cl, Br) with a Bi4 Unit (2008) (13)
- The boranes B3H7 and B6H14• a theoretical investigation (1988) (12)
- Synthesis, Characterization and Quantum Mechanical Calculations of [Au18Se8(dppthph)6]Cl2 (2007) (12)
- Bis(η5-dicarbollide)aluminum: Ab initio investigation of structure and NMR spectra (1994) (12)
- Conformation analysis of diphosphine (1976) (11)
- On the exponential fall off of wavefunctions and electron densities (1980) (11)
- Aluminum η2-olefin bonds in dimeric 1,4-dichloro-1,4-dialumina-2,5-cyclohexadiene (1989) (11)
- Theoretical Treatment of Sodium Chloride Clusters (1992) (11)
- Conformation analysis of formic acid. Extended basis set SCF and CEPA calculations (1981) (11)
- Structures of medium sized tin cluster anions. (2012) (11)
- 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 (2006) (10)
- Theoretical investigation of the AlCu ground state (1991) (10)
- Molecular dynamics simulation of liquid CS2 (1985) (10)
- Synthesis, Structures and Theoretical Investigation of [Cu4(P2S6)(PPh3)4], [Cu6(P2S6)Cl2(PPh3)6], and [Au4(P2S6)(PPh3)4] (2000) (10)
- LITHIUM- AND CHLORINE-DOPED BIPHENYL DIMERS AS MODELS FOR INTERCHAIN POLARONS AND BIPOLARONS : A DENSITY FUNCTIONAL STUDY (1996) (10)
- Comments on the convergence of the ordinary Rayleigh-Schrödinger perturbation expansion (1973) (10)
- Theoretical Investigation of Binary and Ternary Metal Clusters derived from [Y10M]n— Zintl Ions (2002) (9)
- An ab initio investigation of structure and energetics of clusters MgnCl2n (1995) (9)
- Convergence of the 1 Z Expansion (1972) (9)
- Accurate MR CI studies of the N2 ground state (1987) (9)
- Efficient linear algebra routines for symmetric matrices stored in packed form (2002) (9)
- DFT modeling of silver disorder and mobility in the semiconductor cluster [Ag28S26(P(O)PhOMe)12(PPh3)12]. (2008) (9)
- An Unusual Bonding Situation in a Novel AuI-Phosphido Complex with a Planar Au3P3 Framework (2003) (9)
- High temperature 93Nb NMR and Raman spectroscopic investigation of the structure and dynamics of solid and liquid NbCl5-alkali chloride solutions (2003) (9)
- The Hydration of F−: An Explicit Demonstration of a Basic Discrepancy between NMR Results and those Obtained from Various Computations and Neutron Diffraction Experiments (1984) (9)
- Theoretical investigations of the influence of phosphine ligands on the structure of the compounds [Cu12S6(PR3)8] (1998) (8)
- all‐cis‐1,4,7,10‐Cyclododecatetraene—X‐Ray Structure Analysis and Photoelectron Spectrum (1989) (8)
- Reactions of silver thiolates with bidentate phosphanes (2014) (8)
- Effect of small cations on the hydrogen bond between an N-aromatic heterocycle and amine (1989) (8)
- On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals (1966) (8)
- The Method of Self Consistent Electron Pairs. A Matrix Oriented Direct CI (1984) (8)
- Theoretical investigations on NSR3 molecules and their isomers (1986) (8)
- Agostic CHM interactions and the structure of Ti(PH2CH2)2Cl3CH3: an ab initio investigation (1992) (8)
- Ab initio investigation of the structures and stabilities of the donor-acceptor complexes H3PBF3 and Me3PBF3 (1991) (7)
- Ab initio SCF calculations of the boron cage molecules B9H9 and B9Cl9 (1989) (7)
- Octupole Moments of CH4, CF4, CCl4 and SiH4 (1987) (7)
- Force-Field Calculations (Mm2) of Carbon Lattices (1990) (7)
- MD simulations of liquid CCl4 with a new pair potential (1989) (7)
- Clusters of Aluminum, a Density Functional Study. (1999) (7)
- Structure and stability of (NSF)2, (NSCl)2 and (NSF)3. A theoretical investigation (1986) (6)
- Characterization of matrix-isolated carbonylchlorocopper. IR spectroscopic investigation and ab initio calculation (1992) (6)
- Pair Correlation Theories (1983) (6)
- Ab initio calculation of nuclear motion corrections to the geometries of water, methanol and silanol (1991) (6)
- Geometry, stability and potential barrier for the isomerization reaction of the ion cluster BeH3 + (1974) (5)
- An ab initio study of alkali halide clusters with an alkali excess : M13X12, [M13X12]+, [M14X12]+, [M14X12]2+, and [M23X22]+ (1995) (5)
- Theoretical Study of the Intermolecular HCL Potential (1981) (5)
- Template synthesis and theoretical investigation of [CuII2CuI3K6(mu 6-Cl)(mu 3-OtBu)12]: the first mixed-valence copper alkoxide. (2003) (5)
- Electronic shell structure in monoxides and dioxides of sodium (2000) (5)
- Best lower bounds for the convergence radius of RS-perturbation theory (1969) (4)
- Ab initio calculations of small hydrides including electron correlation (1971) (4)
- A theoretical study of structure and bonding of chlorinated silaethanes and 1,3-disilapropanes (1989) (4)
- Absolute Configuration of D2-Symmetric Fullerene C84. (2002) (4)
- All‐cis‐1,4,7,10‐Cyclododecatetraen – Röntgen‐strukturanalyse und Photoelektronenspektrum (1989) (4)
- Erratum: Interaction potentials for alkali ion‐rare gas and halogen ion‐rare gas systems [J. Chem. Phys. 88, 6290 (1988)] (1993) (3)
- Synthesis and Structure of a Neutral SiAl14 Cluster. (2000) (3)
- Atomistic Modeling of Amorphous Polymer Bulk Based on an ab Initio Optimized Force Field (1996) (3)
- Syntheses, Structures and Theoretical Investigations of [Li(thf)4]2[Ti2Cu8S4(SPh)10] and [Ti2Ag6S6Cl2(PPhiPr2)6] (2009) (3)
- Basic Mathematical Properties of Electronic Wave Functions in Configuration Space (1989) (3)
- [(HgPtBu)4]3—Synthesis, Structure, and Bonding (1997) (3)
- Visualization of Shapes of Molecular Anions (1993) (3)
- The H2OMg van der waals complex — a theoretical study (1987) (3)
- Density functional theory calculations on the nitrogenase cofactor and synthetic analogs (2003) (3)
- Comment on: Structures, stabilities, and intermolecular vibrational frequencies of small ammonia complexes by molecular mechanics for clusters analysis (1991) (3)
- PROTON TRANSFER FROM ACIDIC SITES TO WATER, METHANOL AND AMMONIA. A COMPARATIVE AB INITIO STUDY (1993) (2)
- The TiP double bond in [Cp2TiP(SiH3)2]. A theoretical investigation (1991) (2)
- An evaluation by density functional theory of M-M interactions in organometallic clusters with the [Fe(3)MoS(3)](2+) cores. (2004) (2)
- Matrix-Investigations on Monomeric Copper(I) Chloride and Its Complexes with N2 and PN Ligands. IR Spectroscopic Results and ab initio Calculations. (1992) (1)
- Werner Kutzelnigg a personal view (1993) (1)
- Synthesis and X-Ray Crystal Structure of ((iPr2N)2P(H)CP(N-iPr2)2)+ CF3SO- 3: A Carbene, a Cumulene, or a Phosphaacetylene? (2010) (1)
- Error bounds for approximate rayleigh—schrödinger perturbation energies and wavefunctions (1971) (1)
- Erratum: “Photodissociation spectroscopy of Ag4+(N2)m, m=0–4” [J. Chem. Phys. 113, 5361 (2000)] (2000) (0)
- LARGE SCALE CI CALCULATIONS FOR DIATOMICS (1984) (0)
- Synthesis, structures and theoretical investigation of [Cu₄(P₂S₆)(PPh₃)₄], [Cu₆(P₂S₆)Cl₂(PPh₃)₆], and [Au₄(P₂S₆)(PPh₃)₄] (2001) (0)
- 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 (1981) (0)
- One term approximation to and direct computation of oscillator strength sums (1979) (0)
- High Temperature 93Nb NMR and Raman Spectroscopic Investigation of the Structure and Dynamics of Solid and Liquid NbCl5‐Alkali Chloride Solutions. (2004) (0)
- Synthesis and Crystal Structure of 2,4,6‐Triferrocenyl‐1,3,5,2,4,6‐ triselenatriborinane (II). (1992) (0)
- John von Neumann Institute for Computing Ab Initio Treatment of Large Molecules (0)
- Formation and Structure of Molecular O=P-F. Mass Spectrometry, IR Spectra of the Matrix Isolated Species, and ab initio Calculations. (1987) (0)
- Quantum‐Mechanical Prediction of the Existence and Properties of the Unknown Molecule BeH2 (1968) (0)
- Notizen: Quantum Chemical Investigations on the Structure of the Gas Phase Ion Solvates M+(DMF-CH3+) (1975) (0)
- Trithiometaphosphate PS3-- an Anion with Phosphorus with the Coordination Number 3 (1986) (0)
- Theoretical Investigation of Next Neighbor Interactions and Ring Strain in Linear and Monocyclic Phosphanes (1989) (0)
- Ab Initio Treatment of Large Molecules (2013) (0)
- New lead(II) and bismuth thiolate cluster complexes. Unexpected products of conventional syntheses (2008) (0)
- Excess-Electron Alkali Halide Clusters Kn+1Cln and Lin+1Fn: A Theoretical Study (2010) (0)
- Decamethylaluminocenium, a π‐Stabilized R2Al+ Cation. (1994) (0)
- Structure of Molecular PNO ‐ Matrix‐Isolation and ab initio Calculations. (1988) (0)
- Commentationes Ab initio Calculations on Small Hydrides Including Electron Correlation I. The BeH~ Molecule in Its Ground State (1968) (0)
- Comment: The bound /sup 3/. sigma. /sup +//sub u/ excited level of H/sup +//sub 3/ (1977) (0)
- Structure and electronic structure of [(CF3)2PN]2NVCl2, a molecule involving a planar six-membered ring (N3P2V) (1992) (0)
- Molecular S(O)PBr. Matrix IR Investigations and ab initio SCF Calculations (1990) (0)
- THEORETICAL CALCULATIONS OF THE CARBONYL‐CARBONYL REPULSION POTENTIAL OF PARALLEL CARBONYL LIGANDS IN DINUCLEAR CARBONYL COMPLEXES (1982) (0)
- Ab initio Investigations of Structure and Stability of (R3SiAl)4, R: H, Me, tBu (1992) (0)
- GAS PHASE REACTIONS. PART 47. PHOSPHENOUS CHLORIDE (O:P-CL) AND THIOPHOSPHENOUS CHLORIDE (S:P-CL): GAS PHASE IONIZATION (1984) (0)
- INTERMOLECULAR POTENTIALS FOR METHANE, FLUOROMETHANE, TRIFLUOROMETHANE, CHLOROMETHANE, DICHLOROMETHANE, ACETONITRILE, AND CARBON DIOXIDE (1984) (0)
- CCDC 296933: Experimental Crystal Structure Determination (2006) (0)
- Phosphorus-Nitrogen Multiple Bonds. Theoretical Investigation of Structure and Bonding in (NH)2PNH2, (NH2)2PN, and the (Cyclic) Dimer P2N6H8(SCF calculations of molecular and electronic structures). (1986) (0)
- Synthesis and Structure of Phosphinophosphinidene-phosphoranes tBu2P-P= P(Me)tBu2, tBu(Me3Si)P-P=P(Me)tBu2 and tBu2P-P=P(Br)tBu2. (1995) (0)
- μ4‐S(B2H5)2, (H2BSH)2, 1,2‐(HS)2B2H4: New Thiaboranes from the Reaction of Diborane with Hydrogen Sulfide. Theoretical Investigation of the Structures. (1987) (0)
- The influence of electron correlation on reaction energies. The dimerization energies of BH3 and LiH (1974) (0)
- Structures of unprotected metal cluster ions (2009) (0)
- 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 (1985) (0)
- all-cis-1,4,7,10-Cyclododecatetraene (II). X-Ray Structure Analysis and Photoelectron Spectrum. (1990) (0)
- Ab initio Study of Alkali Halide Clusters with an Alkali Excess: M13X12, (M13X12)+, (M14X12)+, (M14X12)2+, and (M23X22)+ (1996) (0)
- Electronic Structures of the Boron Cage Molecules B4H4, B4Cl4, and B4F4. (1989) (0)
- [{Ag(tBuNH₂)₂}₄][{Ag(tBuNH₂)- (tBuN=CHCH₃)}₂] [Ag₁₂(CF₃CO₂)₁₄]: a compound with an Ag₁₂⁸⁺ cluster core (2001) (0)
- 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) (2013) (0)
- Formation and Structure of the iso-Tetraphosphane P(PtBu2)3: A Molecule with a Planar Three-Coordinated P Atom. (1999) (0)
- Theoretical Study of the Stability of Molecular P2, P4, and P8. (1986) (0)
- (Cu(η2-H2)Cl), a Model Compound for H2 Complexes; IR Spectroscopic Identification and ab initio Calculations (1991) (0)
- 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 (1988) (0)
- 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 (1983) (0)
- CCDC 655628: Experimental Crystal Structure Determination (2008) (0)
- Book reviews (1977) (0)
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