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1

The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Dr. Gábor Kovács, Dr. András Stirling, Prof. Dr. Agustí Lledós, Dr. Gregori Ujaque

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 648 KB

english, 2012

2

Efficient direct 2,2,2-trifluoroethylation of indoles via C–H functionalization

Tolnai, Gergely L., Székely, Anna, Makó, Zita, Gáti, Tamás, Daru, János, Bihari, Tamás, Stirling, András, Novák, Zoltán

Journal:

Chemical Communications

Year:

2015

Language:

english

File:

PDF, 1.31 MB

english, 2015

3

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

Stirling, András, Nair, Nisanth N., Lledós, Agustí, Ujaque, Gregori

Journal:

Chemical Society Reviews

Year:

2014

Language:

english

File:

PDF, 2.27 MB

english, 2014

4

Mechanism of the Pechmann Reaction: A Theoretical Study

Daru, János, Stirling, András

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 2.43 MB

english, 2011

5

HCO 3– Formation from CO 2 at High pH: Ab Initio Molecular Dynamics Study

Stirling, András

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.02 MB

english, 2011

6

Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si–SiO 2 interfaces

Stirling, András, Pasquarello, Alfredo

Journal:

Journal of Physics Condensed Matter

Year:

2005

Language:

english

File:

PDF, 378 KB

english, 2005

7

ChemInform Abstract: Efficient Direct 2,2,2-Trifluoroethylation of Indoles via C-H Functionalization.

Tolnai, Gergely L., Szekely, Anna, Mako, Zita, Gati, Tamas, Daru, Janos, Bihari, Tamas, Stirling, Andras, Novak, Zoltan

Journal:

Year:

2015

File:

PDF, 24 KB

2015

8

Turning Frustration into Bond Activation: A Theoretical Mechanistic Study on Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs

Tibor András Rokob, Andrea Hamza, András Stirling, Tibor Soós, Imre Pápai

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 460 KB

english, 2008

9

Mechanism of hydrogen activation by frustrated Lewis pairs: A molecular orbital approach

Andrea Hamza, András Stirling, Tibor András Rokob, Imre Pápai

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 699 KB

english, 2009

10

Reactivity Models of Hydrogen Activation by Frustrated Lewis Pairs: Synergistic Electron Transfers or Polarization by Electric Field?

Rokob, Tibor András, Bakó, Imre, Stirling, András, Hamza, Andrea, Pápai, Imre

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 781 KB

english, 2013

11

Synthesis of α- d -galactose-based azacrown ethers and their application as enantioselective catalysts in Michael reactions

Rapi, Zsolt, Grün, Alajos, Keglevich, György, Stirling, András, Bakó, Péter

Journal:

New Journal of Chemistry

Year:

2016

Language:

english

File:

PDF, 1.69 MB

english, 2016

12

Ab Initio Molecular Dynamics Study of the Keto–Enol Tautomerism of Acetone in Solution

Clotilde S. Cucinotta , Alice Ruini , Alessandra Catellani , András Stirling

Journal:

Year:

2006

Language:

english

File:

PDF, 290 KB

english, 2006

13

FTIR spectra of thiophene in Ar and N2 matrices. Co-condensation with Cu and CO

Stella Nunziante Cesaro, Sándor Dobos, András Stirling

Journal:

Vibrational Spectroscopy

Year:

1999

Language:

english

File:

PDF, 204 KB

english, 1999

14

Defective pyrite (100) surface: An ab initio study

Stirling, András, Bernasconi, Marco, Parrinello, Michele

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 583 KB

english, 2007

15

First-principles modeling of paramagnetic Si dangling-bond defects in amorphous

Stirling, András, Pasquarello, Alfredo

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 386 KB

english, 2002

16

Study of Lewis Acid Accelerated Palladium Catalyzed C-H Activation

Tischler, Orsolya, Kovács, Szabolcs, Érsek, Gábor, Králln, Péter, Daru, János, Stirling, András, Novák, Zoltán

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2016

Language:

english

File:

PDF, 627 KB

english, 2016

17

Enantioselective synthesis of substituted α-aminophosphonates catalysed by D-glucose-based crown ethers: Pursuit of the origin of the stereoselectivity

Pham, Son Troung, Rapi, Zsolt, Bakó, Péter, Petneházy, Imre, Stirling, András, Jászay, Zsuzsa

Journal:

New Journal of Chemistry

Year:

2017

Language:

english

File:

PDF, 939 KB

english, 2017

18

Aromaticity on the Fly: Cyclic Transition State Stabilization at Finite Temperature

Rozgonyi, Tamás, Bartók-Pártay, Albert, Stirling, András

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 676 KB

english, 2010

19

On the Mechanism of B(C 6 F 5 ) 3 -Catalyzed Direct Hydrogenation of Imines: Inherent and Thermally Induced Frustration

Rokob, Tibor András, Hamza, Andrea, Stirling, András, Pápai, Imre

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1.24 MB

english, 2009

20

ChemInform Abstract: Mild Palladium-Catalyzed Oxidative Direct ortho-C-H Acylation of Anilides under Aqueous Conditions.

Szabo, Fruzsina, Daru, Janos, Simko, Daniel, Nagy, Tibor Zs., Stirling, Andras, Novak, Zoltan

Journal:

Year:

2013

File:

PDF, 32 KB

2013

21

Adsorption of NO on rhodium and palladium clusters: a density functional study

Akira Endou, Ryo Yamauchi, Momoji Kubo, András Stirling, Akira Miyamoto

Journal:

Applied Surface Science

Year:

1997

Language:

english

File:

PDF, 192 KB

english, 1997

22

NO2 adsorption on ion exchanged ZSM-5: a density functional study

Tomonori Kanougi, Ken-ichi Furukawa, Michiyuki Yamadaya, Yasunori Oumi, Momoji Kubo, Andras Stirling, Adil Fahmi, Akira Miyamoto

Journal:

Applied Surface Science

Year:

1997

Language:

english

File:

PDF, 318 KB

english, 1997

23

H 2 CO 3 Forms via HCO 3− in Water

Stirling, András, Pápai, Imre

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 1.30 MB

english, 2010

24

β-Lactone Synthesis from Epoxide and CO: Reaction Mechanism Revisited

Stirling, András, Iannuzzi, Marcella, Parrinello, Michele, Molnar, Ferenc, Bernhart, Volker, Luinstra, Gerrit A.

Journal:

Organometallics

Year:

2005

Language:

english

File:

PDF, 113 KB

english, 2005

25

Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics

Kubo, Momoji, Oumi, Yasunori, Miura, Ryuji, Fahmi, Adil, Stirling, Andras, Miyamoto, Akira, Kawasaki, Masashi, Yoshimoto, Mamoru, Koinuma, Hideomi

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 5.04 MB

english, 1997

26

Raman intensities from Kohn–Sham calculations

Stirling, András

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 378 KB

english, 1996

27

The distribution of framework aluminum atoms and extraframework exchanged cations in faujasite as studied by molecular dynamics, NMR simulation, neutron diffraction simulation and computer graphics

Hiroaki Himei, Michiyuki Yamadaya, Yasunori Oumi, Momoji Kubo, Andras Stirling, Rajappan Vetrivel, Ewa Broclawik, Akira Miyamoto

Journal:

Microporous Materials

Year:

1996

Language:

english

File:

PDF, 663 KB

english, 1996

28

Oxygen-Transfer Reactions between 3d Transition Metals and N2O and NO2

Stirling, András

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 119 KB

english, 2002

29

Center

Stirling, András, Pasquarello, Alfredo, Charlier, J.-C., Car, Roberto

Journal:

Physical Review Letters

Year:

2000

Language:

english

File:

PDF, 142 KB

english, 2000

30

Design of Trifluoroalkenyliodonium salts for Hypervalency Aided Alkenylation-Cyclization Strategy: Metal-free Construction of Aziridine Ring

Novák, Zoltán, Mészáros, Ádám, Székely, Anna, Stirling, András

Journal:

Angewandte Chemie

Year:

2018

Language:

english

File:

PDF, 1.26 MB

english, 2018

31

Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite

Takeshi Sato, Keiji Sugao, Yasunori Oumi, Rajappan Vetrivel, Maya Chatterjee, Abhijit Chatterjee, Momoji Kubo, Andras Stirling, Adil Fahmi, Akira Miyamoto

Journal:

Applied Surface Science

Year:

1997

Language:

english

File:

PDF, 288 KB

english, 1997

32

Structure of TiO2 surfaces: a molecular dynamics study

Xilin Yin, Ryuji Miura, Akira Endou, Isao Gunji, Ryo Yamauchi, Momoji Kubo, Andras Stirling, Adil Fahmi, Akira Miyamoto

Journal:

Applied Surface Science

Year:

1997

Language:

english

File:

PDF, 255 KB

english, 1997

33

The role of the multi-body interaction in the de-NOx process on solid catalysts investigated by density functional method

Michiyuki Yamadaya, András Stirling, Hiroaki Himei, Momoji Kubo, Rajappan Vetrivel, Ewa Broclawik, Akira Miyamoto

Journal:

Catalysis Today

Year:

1997

Language:

english

File:

PDF, 593 KB

english, 1997

34

Molecular dynamics simulation on a layer-by-layer homoepitaxial growth process of SrTiO[sub 3](001)

Kubo, Momoji, Oumi, Yasunori, Miura, Ryuji, Stirling, Andras, Miyamoto, Akira, Kawasaki, Masashi, Yoshimoto, Mamoru, Koinuma, Hideomi

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 1.49 MB

english, 1998

35

Molecular-dynamics simulations

Kubo, Momoji, Oumi, Yasunori, Miura, Ryuji, Stirling, Andras, Miyamoto, Akira, Kawasaki, Masashi, Yoshimoto, Mamoru, Koinuma, Hideomi

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 1.04 MB

english, 1997

36

Molecular dynamics study of epitaxial growth and cluster formation on MgO(001)

Momoji Kubo, Yasunori Oumi, Ryuji Miura, Andras Stirling, Akira Miyamoto

Journal:

Year:

1997

Language:

english

File:

PDF, 904 KB

english, 1997

37

Complete assignment of vibrational spectra of 1,5-cyclooctadiene—a theoretical and experimental infrared and Raman study

Xuefeng Zhou, Peter Pulay, Richard Hargitai, Andras Stirling, Janos Mink

Journal:

Spectrochimica Acta Part A: Molecular Spectroscopy

Year:

1993

Language:

english

File:

PDF, 1.08 MB

english, 1993

38

Quantum chemical study on SiO desorption from a Si(111) surface

Akira Endou, Andras Stirling, Ryo Yamauchi, Ewa Broclawik, Momoji Kubo, Akira Miyamoto, Kazutaka G. Nakamura, Masahiro Kitajima

Journal:

Surface Science

Year:

1997

Language:

english

File:

PDF, 822 KB

english, 1997

39

Divided Saddle Theory: A New Idea for Rate Constant Calculation

Daru, János, Stirling, András

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 759 KB

english, 2014

40

Layer-by-layer heteroepitaxial growth process of a BaO layer on SrTiO[sub 3](001) as investigated by molecular dynamics

Kubo, Momoji, Oumi, Yasunori, Miura, Ryuji, Stirling, Andras, Miyamoto, Akira, Kawasaki, Masashi, Yoshimoto, Mamoru, Koinuma, Hideomi

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 1.73 MB

english, 1998

41

Theoretical calculations on the reactions of NO2 with Sc, Ti and V

András Stirling

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 284 KB

english, 1998

42

Electronic structure and adsorption properties of precious metals and their oxides: Density functional calculations

Ewa Broclawik, Jerzy Haber, Akira Endou, Andras Stirling, Ryo Yamauchi, Momoji Kubo, Akira Miyamoto

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

1997

Language:

english

File:

PDF, 967 KB

english, 1997

43

Effect of Temperature and Substitution on Cope Rearrangement: A Symmetry Perspective

Tuvi-Arad, Inbal, Rozgonyi, Tamás, Stirling, András

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.05 MB

english, 2013

44

Ab Initio Exploration of Rearrangement Reactions: Intramolecular Hydrogen Scrambling Processes in Acetone

Cucinotta, Clotilde S., Ruini, Alice, Catellani, Alessandra, Stirling, András

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 217 KB

english, 2006

45

Assessment of reactivities with explicit and implicit solvent models: QM/MM and gas-phase evaluation of three different Ag-catalysed furan ring formation routes

Stirling, András, Fehér, Péter Pál

Journal:

New Journal of Chemistry

Year:

2019

File:

PDF, 1.59 MB

2019

46

Periodic density functional studies on Mg(H)x-doped GaN semiconductor

Andras Stirling, Kazuya Tsujimichi, Tomonori Kanougi, Akira Endou, Ryuji Miura, Momoji Kubo, Akira Miyamoto, Yasushi Iyechika, Takayoshi Maeda

Journal:

Applied Surface Science

Year:

1997

Language:

english

File:

PDF, 336 KB

english, 1997

47

Ab initio simulation of H[sub 2]S adsorption on the (100) surface of pyrite

Stirling, András, Bernasconi, Marco, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 457 KB

english, 2003

48

Azulene-to-Naphthalene Rearrangement: The Car–Parrinello Metadynamics Method Explores Various Reaction Mechanisms

András Stirling, Marcella Iannuzzi, Alessandro Laio, Michele Parrinello

Journal:

Year:

2004

Language:

english

File:

PDF, 585 KB

english, 2004

49

Molecular dynamics simulation for ultrafine gold particles deposited on metal oxides

Momoji Kubo, András Stirling, Ryuji Miura, Ryo Yamauchi, Akira Miyamoto

Journal:

Catalysis Today

Year:

1997

Language:

english

File:

PDF, 593 KB

english, 1997

50

Association of frustrated phosphine–borane pairs in toluene: molecular dynamics simulations

Bakó, Imre, Stirling, András, Bálint, Szabolcs, Pápai, Imre

Journal:

Dalton Transactions

Year:

2012

Language:

english

File:

PDF, 818 KB

english, 2012

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