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1

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

2

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

3

Møller-Plesset (MP2) perturbation theory for large molecules

Journal:

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

Year:

1993

Language:

english

File:

PDF, 1.54 MB

english, 1993

4

Characterization of Electronic Structure in Molecules by One-Center Expansion Techniques. No Three-Center Four-Electron Bond in PF 5

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 282 KB

english, 1996

5

Correlated electronic ground state of the molecule

Stollhoff, Gernot, Häser, Marco

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 239 KB

english, 1992

6

An Ab Initio Study of Structure and Energetics of Free-Base Bonellin-Dimethylester Isomers and Transition States

Dage Sundholm, Henrik Konschin, Marco Häser

Journal:

Chemistry - A European Journal

Year:

1999

Language:

english

File:

PDF, 133 KB

english, 1999

7

Komplexe mit Phosphor und Arsen als terminalen Liganden

Prof. Dr. Manfred Scheer, Jan Müller, Dr. Marco Häser

Journal:

Angewandte Chemie

Year:

1996

File:

PDF, 648 KB

1996

8

Complexes Containing Phosphorus and Arsenic as Terminal Ligands

Prof. Dr. Manfred Scheer, Dipl.-Chem. Jan Müller, Priv.-Doz. Dr. Marco Häser

Journal:

Angewandte Chemie International Edition

Year:

1996

Language:

english

File:

PDF, 626 KB

english, 1996

9

Improvements on the direct SCF method

Marco Häser, Reinhart Ahlrichs

Journal:

Journal of Computational Chemistry

Year:

1989

Language:

english

File:

PDF, 643 KB

english, 1989

10

Prescreening of two-electron integral derivatives in SCF gradient and Hessian calculations

Hans Horn, Horst Weiß, Marco Háser, Michael Ehrig, Reinhart Ahlrichs

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 490 KB

english, 1991

11

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

12

Ab initio investigation of the structures and stabilities of the donor-acceptor complexes H3PBF3 and Me3PBF3

Reinhart Ahlrichs, Michael R. Bär, Marco Häser, Ewald Sattler

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 447 KB

english, 1991

13

Auxiliary basis sets to approximate Coulomb potentials

Karin Eichkorn, Oliver Treutler, Holger Öhm, Marco Häser, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 495 KB

english, 1995

14

Covalent Structures of Phosphorus: A Comprehensive Theoretical Study

Stephan Böcker, Dr. Marco Häser

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

1995

Language:

english

File:

PDF, 2.82 MB

english, 1995

15

Exploiting non-abelian point group symmetry in direct two-electron integral transformations

Marco Häser, Jan Almlöf, Martin W. Feyereisen

Journal:

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

Year:

1991

Language:

english

File:

PDF, 447 KB

english, 1991

16

Theoretical investigation of next neighbour interactions and ring strain in linear and monocyclic phosphanes

Heinz Schiffer, Reinhart Ahlrichs, Marco Häser

Journal:

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

Year:

1989

Language:

english

File:

PDF, 525 KB

english, 1989

17

RI-MP2: first derivatives and global consistency

Florian Weigend, Marco Häser

Journal:

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

Year:

1997

Language:

english

File:

PDF, 674 KB

english, 1997

18

Nonempirical direct SCF calculations on sodalite and double six-ring models of SiO2 and AlPO4 minerals: H24Si24O60, H12Si12O30, H12Al6P6O30

Reinhart Ahlrichs, Michael Bär, Marco Häser, Christoph Kölmel, Joachim Sauer

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 441 KB

english, 1989

19

Ab initio SCF calculations of the boron cage molecules B9H9 and B9Cl9

David J. Swanton, Reinhart Ahlrichs, Marco Häser

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 349 KB

english, 1989

20

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

Florian Weigend, Marco Häser, Holger Patzelt, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 290 KB

english, 1998

21

Antimony as a symmetrically bridged ligand in a novel neutral complex

Scheer, Manfred, Müller, Jan, Baum, G., Häser, Marco

Journal:

Chemical Communications

Year:

1998

Language:

english

File:

PDF, 75 KB

english, 1998

22

Reaction behaviour of a complex containing a tungsten phosphorus triple bond with ς-acceptor compounds of group 13

Scheer, Manfred, Müller, Jan, Baum, Gerhard, Scheer, Manfred, Müller, Jan, Baum, Gerhard, Häser, Marco

Journal:

Chemical Communications

Year:

1998

Language:

english

File:

PDF, 82 KB

english, 1998

23

The Novel Tetraaminophosphonium Ion - Structure, Chemical Bonding and Reactions

Schnick, Wolfgang, Horstmann, Stefan, Haser, Marco

Journal:

Phosphorus Sulfur and Silicon and the Related Elements

Year:

1996

Language:

english

File:

PDF, 194 KB

english, 1996

24

Structural Rules of Phosphorus: Verification and Rationalization

Journal:

Phosphorus Sulfur and Silicon and the Related Elements

Year:

1994

Language:

english

File:

PDF, 425 KB

english, 1994

25

Electron Correlations in Molecules and Solids

Journal:

Zeitschrift für Physikalische Chemie

Year:

1994

Language:

english

File:

PDF, 764 KB

english, 1994