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1

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM

Vreven, Thom, Byun, K. Suzie, Komáromi, István, Dapprich, Stefan, Montgomery,, John A., Morokuma, Keiji, Frisch, Michael J.

Journal:

Journal of Chemical Theory and Computation

Year:

2006

Language:

english

File:

PDF, 385 KB

english, 2006

2

Nature of the Metal−Alkene Bond in Platinum Complexes of Strained Olefins

Uddin, Jamal, Dapprich, Stefan, Frenking, Gernot, Yates, Brian F.

Journal:

Organometallics

Year:

1999

Language:

english

File:

PDF, 120 KB

english, 1999

3

Transition Metal Complexes with more than one Dihydrogen Ligand: Structure and Bonding of M(CO)6–x(H2)x (M = Cr, Mo, W; x = 1, 2, 3) [1]

Stefan Dapprich, Gernot Frenking

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

1998

Language:

english

File:

PDF, 189 KB

english, 1998

4

Trans-methyl-azido-bis(triisopropylphosphin)platin(II), [PtN3(CH3)(PiPr3)2]

Sabine Schlecht, Naim Faza, Werner Massa, Stefan Dapprich, Gernot Frenking, Kurt Dehnicke

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

1998

File:

PDF, 98 KB

1998

5

Structure and Bonding of Transition Metal Dihydrogen Complexes [M(CO)5(H2)] (M = Cr, Mo, W)

Dipl.-Chem. Stefan Dapprich, Prof. Dr. Gernot Frenking

Journal:

Angewandte Chemie International Edition

Year:

1995

Language:

english

File:

PDF, 493 KB

english, 1995

6

The keto/enol tautomerism of selenoformamide and telluroformamide

Stefan Dapprich, Gernot Frenking

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 489 KB

english, 1993

7

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

Unterreiner, Barbara V., Ahlrichs, Reinhart, May, Klaus, Dapprich, Stefan, Furche, Filipp

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 116 KB

english, 2000

8

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Stefan Dapprich, István Komáromi, K.Suzie Byun, Keiji Morokuma, Michael J Frisch

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 306 KB

english, 1999

9

Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals

Dapprich, Stefan, Frenking, Gernot

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 2.44 MB

english, 1995

10

Struktur und Bindungsverhältnisse der Übergangsmetall-Diwasserstoffkomplexe [M(CO)5(H2)] (M = Cr, Mo, W)

Dipl.-Chem. Stefan Dapprich, Prof. Dr. Gernot Frenking

Journal:

Angewandte Chemie

Year:

1995

Language:

german

File:

PDF, 561 KB

german, 1995

11

Structure and Bonding of the Transition-Metal Carbonyl Complexes M(CO) 5 L (M = Cr, Mo, W) and M(CO) 3 L (M = Ni, Pd, Pt; L = CO, SiO, CS, N 2 , NO + , CN - , NC - , HCCH, CCH 2 , CH 2 , CF 2 , H 2 ) 1

Ehlers, Andreas W., Dapprich, Stefan, Vyboishchikov, Sergei F., Frenking, Gernot

Journal:

Organometallics

Year:

1996

Language:

english

File:

PDF, 267 KB

english, 1996

12

Ligand Effects in Transition Metal Dihydrogen Complexes: A Theoretical Study 1

Dapprich, Stefan, Frenking, Gernot

Journal:

Organometallics

Year:

1996

Language:

english

File:

PDF, 200 KB

english, 1996

13

Theory Does Not Support an Osmaoxetane Intermediate in the Osmium-Catalyzed Dihydroxylation of Olefins

Dapprich, Stefan, Ujaque, Gregori, Maseras, Feliu, Lledós, Agustí, Musaev, Djamaladdin G., Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 83 KB

english, 1996

14

Structure and bonding of the remarkable donor acceptor complexes XBeO X NH NMe CO N C H C H H H CO O 3 3 2 2 2 2 4 2 2 2

GERNOT FRENKING STEFAN DAPPRICH KLA,

Journal:

Molecular Physics

Year:

1996

Language:

english

File:

PDF, 541 KB

english, 1996

15

Structures and C–H bond energies of hydrogenated polycyclic aromatic hydrocarbons

May, Klaus, Unterreiner, Barbara V., Dapprich, Stefan, Ahlrichs, Reinhart

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 119 KB

english, 2000

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