Sokol, Alexey: search on Z-Library

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51

Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials

Alexey A. Sokol, Stefan T. Bromley, Samuel A. French, C. Richard A. Catlow, Paul Sherwood

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 292 KB

english, 2004

52

Structure Prediction of Inorganic Nanoparticles with Predefined Architecture using a Genetic Algorithm

Scott M. Woodley, Alexey A. Sokol, C. Richard A. Catlow

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2004

Language:

english

File:

PDF, 335 KB

english, 2004

53

Melting experiments on the Udachnaya kimberlite at 6.3–7.5 GPa: Implications for the role of H2O in magma generation and formation of hydrous olivine

Alexander G. Sokol, Igor N. Kupriyanov, Yury N. Palyanov, Alexey N. Kruk, Nikolay V. Sobolev

Journal:

Geochimica et Cosmochimica Acta

Year:

2013

Language:

english

File:

PDF, 1.31 MB

english, 2013

54

MODELLING METAL CENTRES, ACID SITES and REACTION MECHANISMS in MICROPOROUS CATALYSTS

O'Malley, Alexander James, Logsdail, Andrew J, Sokol, Alexey A, Catlow, C Richard A

Journal:

Faraday Discussions

Year:

2016

Language:

english

File:

PDF, 2.37 MB

english, 2016

55

Phase relations in the Fe-Fe 3 C-Fe 3 N system at 7.8 GPa and 1350 °C: Implications for carbon and nitrogen hosts in Fe 0 -saturated upper mantle

Sokol, Alexander G., Kruk, Alexey N., Seryotkin, Yurii V., Korablin, Alexander A., Palyanov, Yury N.

Journal:

Physics of the Earth and Planetary Interiors

Year:

2017

Language:

english

File:

PDF, 2.90 MB

english, 2017

56

Cymrite as Mineral Clathrate: An Overlooked Redox Insensitive Transporter of Nitrogen in the Mantle

Sokol, Alexander G., Kupriyanov, Igor N., Seryotkin, Yurii V., Sokol, Ella V., Kruk, Alexey N., Tomilenko, Anatoly A., Bul’bak, Taras A., Palyanov, Yury N.

Journal:

Gondwana Research

Year:

2019

File:

PDF, 8.05 MB

2019

57

Vom Konzept lokaler Ergodizität hin zu erweiterten Phasendiagrammen

Dr. Scott M. Woodley, Dr. Alexey A. Sokol

Journal:

Angewandte Chemie

Year:

2012

Language:

german

File:

PDF, 420 KB

german, 2012

58

Point defects in ZnO

Sokol, Alexey A., French, Samuel A., Bromley, Stefan T., Catlow, C. Richard A., van Dam, Huub J. J., Sherwood, Paul

Journal:

Faraday Discussions

Year:

2006

Language:

english

File:

PDF, 774 KB

english, 2006

59

Electron and hole stability in GaN and ZnO

Walsh, Aron, Catlow, C Richard A, Miskufova, Martina, Sokol, Alexey A

Journal:

Journal of Physics Condensed Matter

Year:

2011

Language:

english

File:

PDF, 343 KB

english, 2011

60

Potential energy landscapes for anion Frenkel-pair formation in ceria and india

Aron Walsh, Scott M. Woodley, C. Richard A. Catlow, Alexey A. Sokol

Journal:

Solid State Ionics

Year:

2011

Language:

english

File:

PDF, 1.06 MB

english, 2011

61

Express-Method for the Study of Electrolyte Anion Profiles in the Bulk of Dense Anodic Alumina Films

Yakovtseva, Valentina, Shimanovich, Dimitry, Sokol, Vitaly, Subko, Alexey, Bondarenko, Vitaly

Journal:

Year:

2018

Language:

english

File:

PDF, 1.02 MB

english, 2018

62

Computational Approaches to Energy Materials (Walsh/Computational) || Energy Storage: Hydrogen

Walsh, Aron, Sokol, Alexey A., Catlow, C. Richard A.

Year:

2013

Language:

english

File:

PDF, 428 KB

english, 2013

63

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Xie, Zijuan, Sui, Yu, Buckeridge, John, Catlow, C. Richard A., Keal, Thomas W., Sherwood, Paul, Walsh, Aron, Scanlon, David O., Woodley, Scott M., Sokol, Alexey A.

Journal:

physica status solidi (a)

Year:

2016

Language:

english

File:

PDF, 292 KB

english, 2016

64

Why Are Polar Surfaces of ZnO Stable?

Mora-Fonz, David, Lazauskas, Tomas, Farrow, Matthew R., Catlow, C. Richard A., Woodley, Scott M., Sokol, Alexey A.

Journal:

Chemistry of Materials

Year:

2017

Language:

english

File:

PDF, 10.81 MB

english, 2017

65

Magnetic coupling constants for MnO as calculated using hybrid density functional theory

Logsdail, Andrew J., Downing, Christopher A., Catlow, C. Richard A., Sokol, Alexey A.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.05 MB

english, 2017

66

Hybrid-DFT Modelling of Lattice and Surface Vacancies in MnO

Logsdail, Andrew J., Downing, Christopher A., Keal, Thomas W, Sherwood, Paul, Sokol, Alexey A., Catlow, C. Richard A.

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.85 MB

english, 2018

67

ChemInform Abstract: Synthesis of 1-Substituted 2-Azaspiro[4.5]deca-6,9-diene-8-ones and 2-Azaspiro[4.5]deca-1,6,9-triene-8-ones by a Three-Component Condensation of 1,2,3-, 1,2,4- or 1,3,5-Trimethoxybenzene with Isobutyric Aldehyde and Nitriles.

Vladimir A. Glushkov, Olga G. Stryapunina, Alexey A. Gorbunov, Olga A. Maiorova, Pavel A. Slepukhin, Sandra Ya. Ryabukhina, Elena V. Khorosheva, Valentina I. Sokol, Yurii V. Shklyaev

Journal:

Year:

2010

Language:

english

File:

PDF, 61 KB

english, 2010

68

Local States in Microporous Silica and Aluminum Silicate Materials. 1. Modeling Structure, Formation, and Transformation of Common Hydrogen Containing Defects

Sokol, Alexey A., Catlow, C. Richard A., Garcés, Juan M., Kuperman, Alex

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 352 KB

english, 2002

69

ChemInform Abstract: Polymorph Engineering of TiO 2 : Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination.

Buckeridge, John, Butler, Keith T., Catlow, C. Richard A., Logsdail, Andrew J., Scanlon, David O., Shevlin, Stephen A., Woodley, Scott M., Sokol, Alexey A., Walsh, Aron

Journal:

Year:

2015

Language:

english

File:

PDF, 15 KB

english, 2015

70

Oxidation states and ionicity

Walsh, Aron, Sokol, Alexey A., Buckeridge, John, Scanlon, David O., Catlow, C. Richard A.

Journal:

Nature Materials

Year:

2018

Language:

english

File:

PDF, 3.00 MB

english, 2018

71

Adsorption of Organosilanes at a Zn-Terminated ZnO (0001) Surface: Molecular Dynamics Study

Kornherr, Andreas, Nauer, Gerhard E., Sokol, Alexey A., French, Samuel A., Catlow, C. Richard A., Zifferer, Gerhard

Journal:

Year:

2006

Language:

english

File:

PDF, 1.04 MB

english, 2006

72

Computational Approaches to Energy Materials (Walsh/Computational) || Energy Storage: Rechargeable Lithium Batteries

Walsh, Aron, Sokol, Alexey A., Catlow, C. Richard A.

Year:

2013

Language:

english

File:

PDF, 413 KB

english, 2013

73

Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide

Walsh, Aron, Sokol, Alexey A., Catlow, C. Richard A.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 830 KB

english, 2011

74

Donor and acceptor characteristics of native point defects in GaN

Xie, Zijuan, Sui, Yu, Buckeridge, John, Catlow, C R A, Keal, Thomas W, Sherwood, Paul, Walsh, Aron, Farrow, Matthew R, Scanlon, David O, Woodley, Scott M, Sokol, Alexey A

Journal:

Journal of Physics D Applied Physics

Year:

2019

File:

PDF, 971 KB

2019

75

On the problem of cluster structure diversity and the value of data mining

Sokol, Alexey A., Catlow, C. Richard A., Miskufova, Martina, Shevlin, Stephen A., Al-Sunaidi, Abdullah A., Walsh, Aron, Woodley, Scott M.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.26 MB

english, 2010

76

Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors

Farrow, Matthew R., Buckeridge, John, Lazauskas, Tomas, Mora-Fonz, David, Scanlon, David O., Catlow, C. Richard A., Woodley, Scott M., Sokol, Alexey A.

Journal:

physica status solidi (a)

Year:

2017

Language:

english

File:

PDF, 1.13 MB

english, 2017

77

Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity

Walsh, Aron, Sokol, Alexey A., Buckeridge, John, Scanlon, David O., Catlow, C. Richard A.

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 225 KB

english, 2017

78

From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks

Farrow, Matthew, Buckeridge, John, Catlow, C., Logsdail, Andrew, Scanlon, David, Sokol, Alexey, Woodley, Scott

Journal:

Year:

2014

Language:

english

File:

PDF, 1.19 MB

english, 2014

79

Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces

Deacon-Smith, Daniel E. E., Scanlon, David O., Catlow, C. Richard A., Sokol, Alexey A., Woodley, Scott M.

Journal:

Advanced Materials

Year:

2014

Language:

english

File:

PDF, 2.13 MB

english, 2014

80

Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides

Logsdail, Andrew J., Scanlon, David O., Catlow, C. Richard A., Sokol, Alexey A.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 607 KB

english, 2014

81

Donor and acceptor characteristics of native point defects in GaN

Xie, Zijuan, Sui, Yu, Buckeridge, John, Catlow, C R A, Keal, Thomas W, Sherwood, Paul, Walsh, Aron, Farrow, Matthew R, Scanlon, David O, Woodley, Scott M, Sokol, Alexey A

Journal:

Journal of Physics D Applied Physics

Year:

2019

Language:

english

File:

PDF, 971 KB

english, 2019

82

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

Judy To, Alexey A. Sokol, Samuel A. French, C. Richard A. Catlow, Paul Sherwood, Huub J. J. van Dam

Journal:

Angewandte Chemie

Year:

2006

Language:

english

File:

PDF, 231 KB

english, 2006

83

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Paul Sherwood, Alex H. de Vries, Martyn F. Guest, Georg Schreckenbach, C.Richard A. Catlow, Samuel A. French, Alexey A. Sokol, Stefan T. Bromley, Walter Thiel, Alex J. Turner, Salomon Billeter, Frank

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 680 KB

english, 2003

84

A Computational Investigation of the Different Intermediates during Organoalkoxysilane Hydrolysis

French, Samuel A., Sokol, Alexey A., Catlow, C. Richard A., Kornherr, Andreas, Nauer, Gerhard E., Zifferer, Gerhard

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 230 KB

english, 2006

85

25 Computer modelling of inorganic materials

Catlow, Richard, Bell, Robert, Cora, Furio, French, Samuel A., Slater, Ben, Sokol, Alexey

Journal:

Annual Reports Section "A" (Inorganic Chemistry)

Year:

2005

Language:

english

File:

PDF, 1.04 MB

english, 2005

86

[Society for Industrial and Applied Mathematics Proceedings of the 2012 SIAM International Conference on Data Mining - ()] Proceedings of the 2012 SIAM International Conference on Data Mining - Generalized Optimization Framework for Graph-based Semi-supervised Learning

Avrachenkov, Konstantin, Mishenin, Alexey, Gonçalves, Paulo, Sokol, Marina

Language:

english

File:

PDF, 1016 KB

english

87

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

Judy To, Alexey A. Sokol, Samuel A. French, C. Richard A. Catlow, Paul Sherwood, Huub J. J. van Dam

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 232 KB

english, 2006

88

ChemShell-a modular software package for QM/MM simulations

Metz, Sebastian, Kästner, Johannes, Sokol, Alexey A., Keal, Thomas W., Sherwood, Paul

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2014

Language:

english

File:

PDF, 355 KB

english, 2014

89

Polymorph Engineering of TiO 2 : Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

Buckeridge, John, Butler, Keith T., Catlow, C. Richard A., Logsdail, Andrew J., Scanlon, David O., Shevlin, Stephen A., Woodley, Scott M., Sokol, Alexey A., Walsh, Aron

Journal:

Chemistry of Materials

Year:

2015

Language:

english

File:

PDF, 2.84 MB

english, 2015

90

An efficient genetic algorithm for structure prediction at the nanoscale

Lazauskas, Tomas, Sokol, Alexey A., Woodley, Scott M.

Journal:

Year:

2017

Language:

english

File:

PDF, 15.04 MB

english, 2017

91

Stability of phlogopite in ultrapotassic kimberlite-like systems at 5.5–7.5 GPa

Sokol, Alexander G., Kruk, Alexey N., Palyanov, Yury N., Sobolev, Nikolay V.

Journal:

Contributions to Mineralogy and Petrology

Year:

2017

Language:

english

File:

PDF, 2.25 MB

english, 2017

92

Phase of SnSe: Soft Modes and Three-Phonon Interactions

Skelton, Jonathan M., Burton, Lee A., Parker, Stephen C., Walsh, Aron, Kim, Chang-Eun, Soon, Aloysius, Buckeridge, John, Sokol, Alexey A., Catlow, C. Richard A., Togo, Atsushi, Tanaka, Isao

Journal:

Physical Review Letters

Year:

2016

Language:

english

File:

PDF, 2.38 MB

english, 2016

93

Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN

Xie, Zijuan, Sui, Yu, Buckeridge, John, Sokol, Alexey A., Keal, Thomas W., Walsh, Aron

Journal:

Applied Physics Letters

Year:

2018

Language:

english

File:

PDF, 817 KB

english, 2018

94

Are octahedral clusters missing on the carbon energy landscape?

Lazauskas, Tomas, Sokol, Alexey A., Woodley, Scott M.

Journal:

Nanoscale Advances

Year:

2019

Language:

english

File:

PDF, 2.10 MB

english, 2019

95

Microscopic origins of electron and hole stability in ZnO

Catlow, C. Richard A., Sokol, Alexey A., Walsh, Aron

Journal:

Chemical Communications

Year:

2011

Language:

english

File:

PDF, 238 KB

english, 2011

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