Ahlrichs, Reinhart.: search on Z-Library

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1

Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

Rüdiger Bauernschmitt, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 646 KB

english, 1996

2

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Weigend, Florian, Ahlrichs, Reinhart

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 786 KB

english, 2005

3

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

Furche, Filipp, Ahlrichs, Reinhart, Weis, Patrick, Jacob, Christoph, Gilb, Stefan, Bierweiler, Thomas, Kappes, Manfred M.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 356 KB

english, 2002

4

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Schäfer, Ansgar, Huber, Christian, Ahlrichs, Reinhart

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 826 KB

english, 1994

5

Structures of small gold cluster cations (Au[sub n][sup +], n

Gilb, Stefan, Weis, Patrick, Furche, Filip, Ahlrichs, Reinhart, Kappes, Manfred M.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 346 KB

english, 2002

6

Synthesis and Structure of a Neutral SiAl 14 Cluster

Purath, Andreas, Dohmeier, Carsten, Ecker, Achim, Köppe, Ralf, Krautscheid, Harald, Schnöckel, Hansgeorg, Ahlrichs, Reinhart, Stoermer, Carsten, Friedrich, Jochen, Jutzi, Peter

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 144 KB

english, 2000

7

Clusters of aluminium, a density functional study

Ahlrichs, Reinhart, Elliott, Simon D.

Journal:

Physical Chemistry Chemical Physics

Year:

1999

Language:

english

File:

PDF, 304 KB

english, 1999

8

The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)

Robert J. Gdanitz, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 600 KB

english, 1988

9

Bonding in the aluminum cage compounds [Al(η5-C5R5)]4 and Al4X4, XH, F, Cl

Reinhart Ahlrichs, Michael Ehrig, Hans Horn

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 529 KB

english, 1991

10

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

Paloma Sevillano, Olaf Fuhr, Marco Kattannek, Paola Nava, Oliver Hampe, Sergej Lebedkin, Reinhart Ahlrichs, Dieter Fenske, Manfred M. Kappes

Journal:

Angewandte Chemie

Year:

2006

Language:

german

File:

PDF, 461 KB

german, 2006

11

The C-Li bond in methyllithium. Binding energy and ionic character

Heinz Schiffer, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 426 KB

english, 1986

12

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

Reinhart Ahlrichs, Peter Scharf, Karol Jankowski

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 675 KB

english, 1985

13

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs, Michael Bär, Marco Häser, Hans Horn, Christoph Kölmel

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 421 KB

english, 1989

14

WERNER KUTZELNIGG

Ahlrichs, Reinhart

Journal:

Berichte der Bunsengesellschaft für physikalische Chemie

Year:

1998

Language:

german

File:

PDF, 199 KB

german, 1998

15

Experiment versus Time Dependent Density Functional Theory Prediction of Fullerene Electronic Absorption

Bauernschmitt, Rüdiger, Ahlrichs, Reinhart, Hennrich, Frank H., Kappes, Manfred M.

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 95 KB

english, 1998

16

Theoretical investigation of structure and stability of oligomers of LiH, NaH, LiF, and NaF

Martin Rupp, Reinhart Ahlrichs

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1977

Language:

english

File:

PDF, 559 KB

english, 1977

17

Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions

Rüdiger Bauernschmitt, Marco Häser, Oliver Treutler, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 428 KB

english, 1997

18

Werner Kutzelnigg a personal view

Reinhart Ahlrichs

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1993

Language:

english

File:

PDF, 351 KB

english, 1993

19

An efficient implementation of second analytical derivatives for density functional methods

Peter Deglmann, Filipp Furche, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 128 KB

english, 2002

20

Stability analysis for solutions of the closed shell Kohn–Sham equation

Bauernschmitt, Rüdiger, Ahlrichs, Reinhart

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 423 KB

english, 1996

21

all-cis-1,4,7,10-Cyclododecatetraene—X-Ray Structure Analysis and Photoelectron Spectrum

Dipl.-Chem. Alfred Krause, Prof. Dr. Hans Musso, Prof. Dr. Wilhelm Boland, Prof. Dr. Reinhart Ahlrichs, Prof. Dr. Rolf Gleiter, Dr. Roland Boese, Dipl.-Chem. Michael Bär

Journal:

Angewandte Chemie International Edition

Year:

1989

Language:

english

File:

PDF, 355 KB

english, 1989

22

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

Dipl.-Chem. Stefanie Dehnen, Dr. Ansgar Schäfer, Prof. Reinhart Ahlrichs, Prof. Dr. Dieter Fenske

Journal:

Chemistry - A European Journal

Year:

1996

Language:

english

File:

PDF, 754 KB

english, 1996

23

Gillespie- und Pauling-Modell — ein Vergleich

Prof. Dr. rer. nat. Reinhart Ahlrichs

Journal:

Chemie in unserer Zeit

Year:

1980

Language:

german

File:

PDF, 2.42 MB

german, 1980

24

Computation of the complexation energies of BH3NH3 and BH3PH3

Reinhart Ahlrichs, Wolfgang Koch

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 346 KB

english, 1978

25

Gas phase acidities and molecular geometries of H3SiOH, H3COH, and H2O

Sauer, Joachim, Ahlrichs, Reinhart

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 924 KB

english, 1990

26

An Ab Initio Study of Alkali Halide Clusters with an Alkali Excess: M 13 X 12 , [M 13 X 12 ] + , [M 14 X 12 ] + , [M 14 X 12 ] 2+ , and [M 23 X 22 ] +

Ochsenfeld, Christian, Ahlrichs, Reinhart

Journal:

Berichte der Bunsengesellschaft für physikalische Chemie

Year:

1995

Language:

english

File:

PDF, 534 KB

english, 1995

27

Ab initio calculation of nuclear motion corrections to the geometries of water, methanol and silanol

Hill, Jörg-Rüdiger, Sauer, Joachim, Ahlrichs, Reinhart

Journal:

Molecular Physics

Year:

1991

Language:

english

File:

PDF, 739 KB

english, 1991

28

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

Nava, Paola, Sierka, Marek, Ahlrichs, Reinhart

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 671 KB

english, 2004

29

Darstellung und Kristallstruktur von 2,4,6-Triferrocenyl- 1,3,5,2,4,6-triselenatriborinan/Synthesis and Crystal Structure of 2,4,6-Triferrocenyl-1,3,5,2,4,6-triselenatriborinane

Horn, Hans, Rudolph, Frank, Ahlrichs, Reinhart, Merzweiler, Kurt

Journal:

Zeitschrift für Naturforschung B

Year:

1992

Language:

german

File:

PDF, 3.25 MB

german, 1992

30

Ab-initio-Untersuchungen zu Struktur und Stabilität von [R3SiAl]4, R = H, Me, tBu

Uwe Schneider, Prof. Dr. Reinhart Ahlrichs, Dr. Hans Horn, Ansgar Schäfer

Journal:

Angewandte Chemie

Year:

1992

Language:

german

File:

PDF, 409 KB

german, 1992

31

[Cu(η2-H2)Cl], eine Modellverbindung für H2-Komplexe; IR-spektroskopischer Nachweis und ab-initio-Rechnungen

Harald S. Plitt, Michael R. Bär, Prof. Dr. Reinhart Ahlrichs, Prof. Dr. Hansgeorg Schnöckel

Journal:

Angewandte Chemie

Year:

1991

Language:

german

File:

PDF, 409 KB

german, 1991

32

Structure of Molecular PNO, Matrix Isolation and ab initio Calculations

Professor Dr. Reinhart Ahlrichs, Dr. Stephan Schunck, Prof. Dr. Hansgeorg Schnöckel

Journal:

Angewandte Chemie International Edition

Year:

1988

Language:

english

File:

PDF, 367 KB

english, 1988

33

Anab initioinvestigation of Cu2Se and Cu4Se2

Ansgar Schäfer, Christian Huber, Jürgen Gauss, Reinhart Ahlrichs

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1993

Language:

english

File:

PDF, 606 KB

english, 1993

34

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

Ahlrichs, Reinhart

Journal:

Physical Chemistry Chemical Physics

Year:

2006

Language:

english

File:

PDF, 152 KB

english, 2006

35

Innenrücktitelbild: Über die Struktur 55-atomiger Übergangsmetallcluster und deren Beziehung zur Festkörperstruktur (Angew. Chem. 23/2013)

Rapps, Thomas, Ahlrichs, Reinhart, Waldt, Eugen, Kappes, Manfred M., Schooss, Detlef

Journal:

Angewandte Chemie

Year:

2013

File:

PDF, 2.09 MB

2013

36

Structures of Medium-Sized Ruthenium Clusters: The Octahedral Motif

Waldt, Eugen, Ahlrichs, Reinhart, Kappes, Manfred M., Schooss, Detlef

Journal:

Year:

2014

Language:

english

File:

PDF, 1.35 MB

english, 2014

37

An ab initio treatment of the electronic absorption spectra of excess-electron alkali halide clusters Nan+1Cln up to Na18Cl17

Ochsenfeld, Christian, Gauss, Jürgen, Ahlrichs, Reinhart

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 336 KB

english, 1995

38

Model potential calculations for ground and excited states of LiNa

Habitz, Peter, Schwarz, Wilhelm Hans Eugen, Ahlrichs, Reinhart

Journal:

The Journal of Chemical Physics

Year:

1977

Language:

english

File:

PDF, 487 KB

english, 1977

39

Performance of parallel TURBOMOLE for density functional calculations

Von Arnim, Malte, Ahlrichs, Reinhart

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 292 KB

english, 1998

40

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

Andrea Schisler, Peter Lönnecke, Uwe Huniar, Reinhart Ahlrichs, Evamarie Hey-Hawkins

Journal:

Angewandte Chemie International Edition

Year:

2001

Language:

english

File:

PDF, 94 KB

english, 2001

41

Formation of hydronium ions on Brønsted sites in zeolitic catalysts: a quantum-chemical ab initio study

Joachim Sauer, Hans Horn, Marco Häser, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 571 KB

english, 1990

42

Conformation analysis of diphosphine

Reinhart Ahlrichs, Rolf Heinzmann, Constantin Zirz

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1976

Language:

english

File:

PDF, 386 KB

english, 1976

43

The influence of electron correlation on reaction energies. The dimerization energies of BH3and LiH

Reinhart Ahlrichs

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1974

Language:

english

File:

PDF, 594 KB

english, 1974

44

An ab initio investigation of copper complexes with supershort copper-copper distances

Koelmel, Christoph., Ahlrichs, Reinhart.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 978 KB

english, 1990

45

Structures of Al[sub n], its anions and cations up to n=34: A theoretical investigation

Drebov, Nedko, Ahlrichs, Reinhart

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 857 KB

english, 2010

46

The influence of electron correlation on reaction energies. The dimerization energies of BH3and LiH

Reinhart Ahlrichs

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1974

Language:

english

File:

PDF, 594 KB

english, 1974

47

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

Shi, Weifeng, Ahlrichs, Reinhart, Anson, Christopher E., Rothenberger, Alexander, Schrodt, Claudia, Shafaei-Fallah, Maryam

Journal:

Chemical Communications

Year:

2005

Language:

english

File:

PDF, 313 KB

english, 2005

48

An ab initio investigation of structure and energetics of clusters MgnCl2n

Eichkorn, Karin, Schneider, Uwe, Ahlrichs, Reinhart

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 451 KB

english, 1995

49

A test particle model potential for formamide and molecular dynamics simulations of the liquid

Sagarik, Kritsana P., Ahlrichs, Reinhart

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 1.07 MB

english, 1987

50

MD simulations of liquid CCl 4 with a new pair potential

Kölmel, Christoph, Ahlrichs, Reinhart, Karch, Bertram

Journal:

Molecular Physics

Year:

1989

Language:

english

File:

PDF, 760 KB

english, 1989

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