Lista de obras - Reinhart Ahlrichs - Dominio Público Uruguay

A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials

artículo científico publicado en 2006

Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.

artículo científico publicado en 2003

Absolute Configuration ofD2-Symmetric Fullerene C84

artículo científico publicado en 2002

Adiabatic time-dependent density functional methods for excited state properties

article published in 2002

Al-Eu and Al-Yb donor-acceptor bonds.

artículo científico publicado en 2006

An Ab Initio Study of Structures and Energetics of Copper Sulfide Clusters

An Evaluation by Density Functional Theory of M−M Interactions in Organometallic Clusters with the [Fe3MoS3]2+Cores

artículo científico publicado en 2004

An efficient implementation of second analytical derivatives for density functional methods

article by Peter Deglmann et al published August 2002 in Chemical Physics Letters

An improved method for density functional calculations of the frequency-dependent optical rotation

Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines

article published in 1992

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

artículo científico publicado en 2009

Atom distributions in binary atom clusters: a perturbational approach and its validation in a case study

artículo científico publicado en 2004

Boron cluster cations: transition from planar to cylindrical structures

scientific article published on 01 January 2007

Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory

article

Comment on “Assessment of exchange correlation functionals” [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160–166]

Communications: Tin cluster anions (Sn(n)-, n=18, 20, 23, and 25) comprise dimers of stable subunits

artículo científico publicado en 2010

DFT modeling of silver disorder and mobility in the semiconductor cluster [Ag28S26(P(O)PhOMe)12(PPh3)12]

scientific article published on 01 January 2008

Density functional study of palladium clusters

artículo científico publicado en 2003

Density functional theory calculations and exploration of a possible mechanism of N2 reduction by nitrogenase

artículo científico publicado en 2004

Density functional theory calculations on the nitrogenase cofactor and synthetic analogs

artículo científico publicado en 2003

Effects of ligand coverage on properties of palladium clusters. A density functional theory study

artículo científico publicado en 2004

Efficient linear algebra routines for symmetric matrices stored in packed form

artículo científico publicado en 2002

Electron counts for face-bridged octahedral transition metal clusters

artículo científico publicado en 2002

Electronic photodissociation spectroscopy of Aun- x Xe (n = 7-11) versus time-dependent density functional theory prediction

artículo científico publicado en 2004

Electronic structure calculations on workstation computers: The program system turbomole

artículo científico publicado en 1989

Erratum: “Photodissociation spectroscopy of Ag4+(N2)m, m=0–4” [J. Chem. Phys. 113, 5361 (2000)]

scholarly article published in Journal of Chemical Physics

Erratum: “Time-dependent density functional methods for excited state properties” [J. Chem. Phys. 117, 7433 (2002)]

scholarly article published in Journal of Chemical Physics

Fullerene C80: Are there still more isomers?

Gallium(I)-alkaline earth metal donor-acceptor bonds

artículo científico publicado en 2006

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

Gillespie- und Pauling-Modell ? ein Vergleich

Lithium- and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons — a density functional study

Molecular structure and theoretical studies of (PPh4)2[Bi10Cu10(SPh)24]

artículo científico publicado en 2007

Nuclear second analytical derivative calculations using auxiliary basis set expansions

article by Peter Deglmann et al published January 2004 in Chemical Physics Letters

On the structures of 55-atom transition-metal clusters and their relationship to the crystalline bulk

artículo científico publicado en 2013

Phosphine-stabilized copper-antimony clusters: syntheses, structures, and theoretical investigations of [Cu12(SbSiMe3)6(PiPr3)6], [Cu40Sb12(PMe3)20], and [Cu45Sb16(PEt2Me)16]

artículo científico publicado en 2005

Photodissociation spectroscopy of Ag[sub 4][sup +](N[sub 2])[sub m], m=0–4

Quantum chemical treatments of metal clusters.

artículo científico publicado en 2010

Quantum-chemical study of C84 fulleren isomers

article by Dirk Bakowies et al published December 1992 in Chemical Physics Letters

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

Reactions of P/S-containing proligands with coinage metal salts: a new route to polynuclear complexes with unusual structural types

artículo científico publicado en 2005

Relativistic and Non-Relativistic Electronic Molecular-Structure Calculations for Dimers of 4p-, 5p-, and 6p-Block Elements

artículo científico publicado en 2012

Small clusters of aluminum and tin: Highly correlated calculations and validation of density functional procedures ⬇️

artículo científico publicado el 28 de marzo de 2011

Small tin cluster anions: transition from quasispherical to prolate structures

artículo científico publicado en 2009

Sodium Tetra-tert-butylcyclopentaphosphanide: Synthesis, Structure, and Unexpected Formation of a Nickel(0) Tri-tert-butylcyclopentaphosphene Complex

scientific article published on 01 November 2001

Structural evolution of small ruthenium cluster anions

artículo científico publicado en 2015

Structures and energetics of small lead cluster ions

artículo científico publicado en 2011

Structures and properties of neutral gallium clusters: a theoretical investigation

artículo científico publicado en 2011

Structures of Al(n), its anions and cations up to n = 34: a theoretical investigation

artículo científico publicado en 2010

Structures of medium sized tin cluster anions ⬇️

artículo científico publicado el 9 de noviembre de 2011

Structures of medium-sized ruthenium clusters: the octahedral motif

artículo científico publicado en 2014

Structures of small gold cluster cations (Aun+, n<14): Ion mobility measurements versus density functional calculations

article

Structures of tin cluster cations Sn3(+) to Sn15(+)

scientific article published on 01 December 2010

Structures, C–H and C–CH3 bond energies at borders of polycyclic aromatic hydrocarbons

Synthesis and Structure of[Ag26In18S36Cl6(dppm)10(thf)4][InCl4(thf)]2—A Combined Approach of Theory and Experiment

artículo científico publicado en 2004

Synthesis, Crystal Structure, and Binding Properties of the Mixed Valence Clusters [Cu32 As30 (dppm)8 ] and [Cu26 Te12 (PEt2 Ph)12 ]

scientific article published on 01 November 2000

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

artículo científico publicado en 2009

Template synthesis and theoretical investigation of [CuII2CuI3K6(mu 6-Cl)(mu 3-OtBu)12]: the first mixed-valence copper alkoxide

artículo científico publicado en 2003

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

artículo científico publicado en 2006

The Structure of Magnesium Alanate ⬇️

artículo científico publicado el 3 de noviembre de 2003

The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2

artículo científico publicado en 1985

The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F2

artículo científico publicado en 1985

The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations

article

Theoretical Investigation of Clusters of Phosphorus and Arsenic: Fascination and Temptation of High Symmetries

artículo científico publicado en 2008

Turbomole

artículo científico publicado en 2013

[{Ag(tBuNH2 )2 }4 ][{Ag(tBuNH2 )(tBuN=CHCH3 )}2 ][Ag12 (CF3 CO2 )14 ]: A Compound with an Ag128+ Cluster Core

scientific article published on 01 November 2000

Lista de obras de Reinhart Ahlrichs

A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials

Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.

Absolute Configuration ofD2-Symmetric Fullerene C84

Adiabatic time-dependent density functional methods for excited state properties

Al-Eu and Al-Yb donor-acceptor bonds.

An Ab Initio Study of Structures and Energetics of Copper Sulfide Clusters

An Evaluation by Density Functional Theory of M−M Interactions in Organometallic Clusters with the [Fe3MoS3]2+Cores

An efficient implementation of second analytical derivatives for density functional methods

An improved method for density functional calculations of the frequency-dependent optical rotation

Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

Atom distributions in binary atom clusters: a perturbational approach and its validation in a case study

Boron cluster cations: transition from planar to cylindrical structures

Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory

Comment on “Assessment of exchange correlation functionals” [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160–166]

Communications: Tin cluster anions (Sn(n)-, n=18, 20, 23, and 25) comprise dimers of stable subunits

DFT modeling of silver disorder and mobility in the semiconductor cluster [Ag28S26(P(O)PhOMe)12(PPh3)12]

Density functional study of palladium clusters

Density functional theory calculations and exploration of a possible mechanism of N2 reduction by nitrogenase

Density functional theory calculations on the nitrogenase cofactor and synthetic analogs

Effects of ligand coverage on properties of palladium clusters. A density functional theory study

Efficient linear algebra routines for symmetric matrices stored in packed form

Electron counts for face-bridged octahedral transition metal clusters

Electronic photodissociation spectroscopy of Aun- x Xe (n = 7-11) versus time-dependent density functional theory prediction

Electronic structure calculations on workstation computers: The program system turbomole

Erratum: “Photodissociation spectroscopy of Ag4+(N2)m, m=0–4” [J. Chem. Phys. 113, 5361 (2000)]

Erratum: “Time-dependent density functional methods for excited state properties” [J. Chem. Phys. 117, 7433 (2002)]

Fullerene C80: Are there still more isomers?

Gallium(I)-alkaline earth metal donor-acceptor bonds

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

Gillespie- und Pauling-Modell ? ein Vergleich

Lithium- and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons — a density functional study

Molecular structure and theoretical studies of (PPh4)2[Bi10Cu10(SPh)24]

Nuclear second analytical derivative calculations using auxiliary basis set expansions

On the structures of 55-atom transition-metal clusters and their relationship to the crystalline bulk

Phosphine-stabilized copper-antimony clusters: syntheses, structures, and theoretical investigations of [Cu12(SbSiMe3)6(PiPr3)6], [Cu40Sb12(PMe3)20], and [Cu45Sb16(PEt2Me)16]

Photodissociation spectroscopy of Ag[sub 4][sup +](N[sub 2])[sub m], m=0–4

Quantum chemical treatments of metal clusters.

Quantum-chemical study of C84 fulleren isomers

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

Reactions of P/S-containing proligands with coinage metal salts: a new route to polynuclear complexes with unusual structural types

Relativistic and Non-Relativistic Electronic Molecular-Structure Calculations for Dimers of 4p-, 5p-, and 6p-Block Elements

Small clusters of aluminum and tin: Highly correlated calculations and validation of density functional procedures ⬇️

Small tin cluster anions: transition from quasispherical to prolate structures

Sodium Tetra-tert-butylcyclopentaphosphanide: Synthesis, Structure, and Unexpected Formation of a Nickel(0) Tri-tert-butylcyclopentaphosphene Complex

Structural evolution of small ruthenium cluster anions

Structures and energetics of small lead cluster ions

Structures and properties of neutral gallium clusters: a theoretical investigation

Structures of Al(n), its anions and cations up to n = 34: a theoretical investigation

Structures of medium sized tin cluster anions ⬇️

Structures of medium-sized ruthenium clusters: the octahedral motif

Structures of small gold cluster cations (Aun+, n<14): Ion mobility measurements versus density functional calculations

Structures of tin cluster cations Sn3(+) to Sn15(+)

Structures, C–H and C–CH3 bond energies at borders of polycyclic aromatic hydrocarbons

Synthesis and Structure of[Ag26In18S36Cl6(dppm)10(thf)4][InCl4(thf)]2—A Combined Approach of Theory and Experiment

Synthesis, Crystal Structure, and Binding Properties of the Mixed Valence Clusters [Cu32 As30 (dppm)8 ] and [Cu26 Te12 (PEt2 Ph)12 ]

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

Template synthesis and theoretical investigation of [CuII2CuI3K6(mu 6-Cl)(mu 3-OtBu)12]: the first mixed-valence copper alkoxide

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

The Structure of Magnesium Alanate ⬇️

The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2

The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F2

The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations

Theoretical Investigation of Clusters of Phosphorus and Arsenic: Fascination and Temptation of High Symmetries

Turbomole

[{Ag(tBuNH2 )2 }4 ][{Ag(tBuNH2 )(tBuN=CHCH3 )}2 ][Ag12 (CF3 CO2 )14 ]: A Compound with an Ag128+ Cluster Core