Volume 903; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 903; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 903; Issue 1-3

1

Computational insights to the mechanism of alkene epoxidation by manganese-based catalysts in the presence of bicarbonate

David Quiñonero, Djamaladdin G. Musaev, Keiji Morokuma

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 860 KB

english, 2009

2

Iron bis(arylimino)pyridine precursors activated to catalyze ethylene oligomerization as studied by DFT and QSAR approaches

Guillaume Fayet, Pascal Raybaud, Hervé Toulhoat, Theodorus de Bruin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 574 KB

english, 2009

3

Dissociative adsorption of methane on Ni(1 1 1) surface with and without adatom: A theoretical study

M.F. Haroun, P.S. Moussounda, P. Légaré

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 346 KB

english, 2009

4

An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications

Hideyuki Tsuboi, Arnabhiram Chutia, Chen Lv, Zigang Zhu, Hiroaki Onuma, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio,

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1.08 MB

english, 2009

5

Mechanistic evaluation of metal-catalyzed hydrogen-transfer processes: The Shvo catalyst as an example of computational unravelling

Aleix Comas-Vives, Gregori Ujaque, Agustí Lledós

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 876 KB

english, 2009

6

Photoinduced dissociation of water adsorbed on a Ag cluster

Yu Zhang, Jerry L. Whitten

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 330 KB

english, 2009

7

A DFT investigation of CO oxidation over neutral and cationic gold clusters

Antonio Prestianni, Antonino Martorana, Frédéric Labat, Ilaria Ciofini, Carlo Adamo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 639 KB

english, 2009

8

On the performance of the hybrid TPSS meta-GGA functional to study the singlet open-shell structures: A combined theoretical and experimental investigations of the Ni2O2 molecule

F. Allouti, L. Manceron, M.E. Alikhani

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 313 KB

english, 2009

9

DFT periodic study of adsorption of glycine on the (0 0 0 1) surface of zinc terminated ZnO

S. Irrera, D. Costa, P. Marcus

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 2.44 MB

english, 2009

10

Periodic density functional study of Rh and Pd interaction with the (1 0 0)MgO surface

T. Mineva, V. Alexiev, C. Lacaze-Dufaure, E. Sicilia, C. Mijoule, N. Russo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 709 KB

english, 2009

11

Bulk and surface properties of Cu2O: A first-principles investigation

Mazharul M. Islam, Boubakar Diawara, Vincent Maurice, Philippe Marcus

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 918 KB

english, 2009

12

Preface to special issue “Recent Advances in the Theoretical Understanding of Catalysis”

Alexis Markovits, Mònica Calatayud, Christian Minot

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 114 KB

english, 2009

13

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 31 KB

english, 2009

14

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 88 KB

english, 2009

15

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 103 KB

english, 2009

16

Structure and reducibility of titania-supported monomeric and dimeric molybdenum oxide entities studied by DFT calculations

K. Hamraoui, S. Cristol, E. Payen, J.-F. Paul

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1.13 MB

english, 2009

17

Exploring the reactivity of intraframework vanadium, niobium and tantalum sites in zeolitic materials using the molecular electrostatic potential

Frederik Tielens

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 507 KB

english, 2009

18

Molybdenum thin film growth on a TiO2 (1 1 0) substrate

P. Krüger, M. Petukhov, B. Domenichini, S. Bourgeois

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 558 KB

english, 2009

19

Adsorption of nitrogen and ammonia at zirconia surfaces

Christoph Reimann, Thomas Bredow

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 753 KB

english, 2009

20

H-Transfer steps of the Wacker process: A DFT study

S. Ali Beyramabadi, Hossein Eshtiagh-Hosseini, Mohammad R. Housaindokht, Ali Morsali

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 633 KB

english, 2009

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