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51

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

52

Raman intensities from Kohn–Sham calculations

Stirling, András

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 378 KB

english, 1996

53

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

54

Ab initio simulation of water interaction with the (100) surface of pyrite

Stirling, András, Bernasconi, Marco, Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 857 KB

english, 2003

55

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

56

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

57

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

58

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

59

DFT Study of Oxidation States on Pyrite Surface Sites

Rozgonyi, Tamás, Stirling, András

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 1.93 MB

english, 2015

60

Pyrite in contact with supercritical water: the desolation of steam

Stirling, András, Rozgonyi, Tamás, Krack, Matthias, Bernasconi, Marco

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

61

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

62

Prebiotic NH 3 Formation: Insights from Simulations

Stirling, András, Rozgonyi, Tamás, Krack, Matthias, Bernasconi, Marco

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 1.77 MB

english, 2016

63

Understanding and Exploitation of Neighboring Heteroatom Effect for the Mild N-arylation of Heterocycles with Diaryliodonium Salts under Aqueous Conditions: A Theoretical and Experimental Mechanistic Study

Bihari, Tamas, Babinszki, Bence, Gonda, Zsombor, Kovács, Szabolcs, Novák, Zoltán, Stirling, András

Journal:

Journal of Organic Chemistry

Year:

2016

Language:

english

File:

PDF, 11.27 MB

english, 2016

64

ChemInform Abstract: Challenges in Modelling Homogeneous Catalysis: New Answers from ab initio Molecular Dynamics to the Controversy over the Wacker Process

Stirling, Andras, Nair, Nisanth N., Lledos, Agusti, Ujaque, Gregori

Journal:

Year:

2014

File:

PDF, 12 KB

2014

65

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

66

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

67

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

68

The Distortive Nature of Temperature - A Symmetry Analysis

Tuvi-Arad, Inbal, Stirling, András

Journal:

Israel Journal of Chemistry

Year:

2016

Language:

english

File:

PDF, 1.12 MB

english, 2016

69

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

70

Direct ortho -Trifluoroethylation of Aromatic Ureas by Palladium Catalyzed C-H activation: A Missing Piece of Aromatic Substitutions

Kovács, Szabolcs, Tóth, Balázs L., Borsik, Gábor, Bihari, Tamás, May, Nóra V., Stirling, András, Novák, Zoltán

Journal:

Advanced Synthesis & Catalysis

Year:

2017

Language:

english

File:

PDF, 4.64 MB

english, 2017

71

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

72

Assessing hypervalency in iodanes

Stirling, Andras

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 1.49 MB

english, 2017

73

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 International Edition

Year:

2018

Language:

english

File:

PDF, 1.26 MB

english, 2018

74

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

75

Vibrational properties and bonding analysis of copper hexacyanoferrate complexes in solid state

Mink, Janos, Stirling, Andras, Ojwang, Dickson O., Svensson, Gunnar, Mihály, Judith, Németh, Csaba, Drees, Markus, Hajba, Laszlo

Journal:

Applied Spectroscopy Reviews

Year:

2018

Language:

english

File:

PDF, 1.85 MB

english, 2018

76

DFT calculations on the mechanism of copper-catalysed tandem arylation–cyclisation reactions of alkynes and diaryliodonium salts

Stenczel, Tamás Károly, Sinai, Ádám, Novák, Zoltán, Stirling, András

Journal:

Beilstein Journal of Organic Chemistry

Year:

2018

Language:

english

File:

PDF, 2.59 MB

english, 2018

77

Rearrangements of Cycloalkenyl Aryl Ethers

Törincsi, Mercedesz, Nagy, Melinda, Bihari, Tamás, Stirling, András, Kolonits, Pál, Novak, Lajos

Journal:

Year:

2016

Language:

english

File:

PDF, 2.12 MB

english, 2016

78

Synthesis of Imidazolidin-2-ones and Imidazol-2-ones via Base-Catalyzed Intramolecular Hydroamidation of Propargylic Ureas under Ambient Conditions

Casnati, Alessandra, Perrone, Antonio, Mazzeo, Paolo Pio, Bacchi, Alessia, Mancuso, Raffaella, Gabriele, Bartolo, Maggi, Raimondo, Maestri, Giovanni, Motti, Elena, Stirling, András, Della Ca', Nicola

Journal:

Journal of Organic Chemistry

Year:

2019

Language:

english

File:

PDF, 505 KB

english, 2019

79

On the Mechanism of Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs: Comparison of Static and Dynamic Models

Daru, Janos, Bako, Imre, Stirling, András, Pápai, Imre

Journal:

Year:

2019

Language:

english

File:

PDF, 705 KB

english, 2019

80

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

Language:

english

File:

PDF, 1.59 MB

english, 2019

81

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

82

Theoretical Study on the Formation of Ni(PR 3 )(Aryl)F Complexes Observed in Ni-Catalyzed Decarbonylative CâC Coupling of Acyl Fluorides

FehÃ©r, PÃ©ter PÃ¡l, Stirling, AndrÃ¡s

Journal:

Organometallics

Year:

2020

File:

PDF, 1.68 MB

2020