Alexey A. Sokol : rechercher sur Z-Library

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ChemInform Abstract: Modelling Nano-Clusters and Nucleation

C. Richard A. Catlow, Stefan T. Bromley, Said Hamad, Miguel Mora-Fonz, Alexey A. Sokol, Scott M. Woodley

Journal:

ChemInform

Année:

2010

Fichier:

PDF, 15 KB

2010

Zinc oxide: A case study in contemporary computational solid state chemistry

C. Richard A. Catlow, Samuel A. French, Alexey A. Sokol, Abdullah A. Al-Sunaidi, Scott M. Woodley

Journal:

Journal of Computational Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2008

Computational Approaches to Energy Materials (Walsh/Computational) || Computational Techniques

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

Année:

2013

Langue:

english

Fichier:

PDF, 314 KB

english, 2013

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

Berger, Daniel, Logsdail, Andrew J., Oberhofer, Harald, Farrow, Matthew R., Catlow, C. Richard A., Sherwood, Paul, Sokol, Alexey A., Blum, Volker, Reuter, Karsten

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 983 KB

english, 2014

Thermodynamically Accessible Titanium Clusters Ti N , N =2-32

Lazauskas, Tomas, Sokol, Alexey A, Buckeridge, John, Catlow, C. Richard A., Escher, Susanne Gudrun Elisabeth Thea, Farrow, Matthew R, Mora-Fonz, David, Blum, Volker, Phaahla, Tshegofatso, Chauke, Hasa

Journal:

Physical Chemistry Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 8.83 MB

english, 2018

An Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment

Lu, You, Farrow, Matthew R., Fayon, Pierre, Logsdail, Andrew J., Sokol, Alexey A., Catlow, C. Richard A., Sherwood, Paul, Keal, Thomas W

Journal:

Journal of Chemical Theory and Computation

Année:

2018

Langue:

english

Fichier:

PDF, 1.46 MB

english, 2018

From CO2 to Methanol by Hybrid QM/MM Embedding

Samuel A. French, Alexey A. Sokol, Stefan T. Bromley, C. Richard A. Catlow, Stephen C. Rogers, Frank King, Paul Sherwood

Journal:

Angewandte Chemie

Année:

2001

Langue:

english

Fichier:

PDF, 385 KB

english, 2001

From CO2 to Methanol by Hybrid QM/MM Embedding

Samuel A. French, Alexey A. Sokol, Stefan T. Bromley, C. Richard A. Catlow, Stephen C. Rogers, Frank King, Paul Sherwood

Journal:

Angewandte Chemie International Edition

Année:

2001

Langue:

english

Fichier:

PDF, 242 KB

english, 2001

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

Année:

2006

Langue:

english

Fichier:

PDF, 231 KB

english, 2006

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

Année:

2006

Langue:

english

Fichier:

PDF, 232 KB

english, 2006

Applications of Density Functional Theory in Solid State Chemistry

Stefan T. Bromley, Sam A. French, A. Sokol, Alexey, Peter V. Sushko, C. Richard, A. Catlow

Journal:

ChemInform

Année:

2003

Fichier:

PDF, 53 KB

2003

ChemInform Abstract: Computer Modelling in Solid-State Chemistry

C. Richard A. Catlow, Said Hamad, Devis di Tommaso, Alexey A. Sokol, Scott M. Woodley

Journal:

ChemInform

Année:

2009

Fichier:

PDF, 15 KB

2009

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:

ChemInform

Année:

2010

Langue:

english

Fichier:

PDF, 61 KB

english, 2010

Interaction of adsorbed organosilanes with polar zinc oxide surfaces: a molecular dynamics study comparing two models for the metal oxide surface

Andreas Kornherr, Samuel A French, Alexey A Sokol, C.Richard A Catlow, Selma Hansal, Wolfgang E.G Hansal, Jürgen O Besenhard, Hermann Kronberger, Gerhard E Nauer, Gerhard Zifferer

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 510 KB

english, 2004

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

Année:

2011

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2011

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:

Tetrahedron

Année:

2010

Langue:

english

Fichier:

PDF, 598 KB

english, 2010

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

Année:

2003

Langue:

english

Fichier:

PDF, 680 KB

english, 2003

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

Année:

2004

Langue:

english

Fichier:

PDF, 292 KB

english, 2004

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

Année:

2004

Langue:

english

Fichier:

PDF, 335 KB

english, 2004

Oxygen interstitial structures in close-packed metal oxides

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

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 406 KB

english, 2010

Prediction on the existence and chemical stability of cuprous fluoride

Walsh, Aron, Catlow, C. Richard A., Galvelis, Raimondas, Scanlon, David O., Schiffmann, Florian, Sokol, Alexey A., Woodley, Scott M.

Journal:

Chemical Science

Année:

2012

Langue:

english

Fichier:

PDF, 369 KB

english, 2012

Vom Konzept lokaler Ergodizität hin zu erweiterten Phasendiagrammen

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

Journal:

Angewandte Chemie

Année:

2012

Langue:

german

Fichier:

PDF, 420 KB

german, 2012

From Ergodicity to Extended Phase Diagrams

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

Journal:

Angewandte Chemie International Edition

Année:

2012

Langue:

english

Fichier:

PDF, 832 KB

english, 2012

Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons

Dr. Gargi Dutta, Dr. Alexey A. Sokol, Prof. C. Richard A. Catlow, Dr. Thomas W. Keal, Dr. Paul Sherwood

Journal:

ChemPhysChem

Année:

2012

Langue:

english

Fichier:

PDF, 875 KB

english, 2012

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

Année:

2006

Langue:

english

Fichier:

PDF, 774 KB

english, 2006

Surface structure of zinc oxide (1 0 1̄ 0), using an atomistic, semi-infinite treatment

Lee Whitmore, Alexey A. Sokol, C.Richard A. Catlow

Journal:

Surface Science

Année:

2002

Langue:

english

Fichier:

PDF, 483 KB

english, 2002

Hole localization in [AlO[sub 4]][sup 0] defects in silica materials

To, Judy, Sokol, Alexey A., French, Samuel A., Kaltsoyannis, Nikolas, Catlow, C. Richard A.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 540 KB

english, 2005

Cover Picture: Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons (ChemPhysChem 15/2012)

Dutta, Gargi, Sokol, Alexey A., Catlow, C. Richard A., Keal, Thomas W., Sherwood, Paul

Journal:

ChemPhysChem

Année:

2012

Fichier:

PDF, 545 KB

2012

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

Année:

2013

Langue:

english

Fichier:

PDF, 1.31 MB

english, 2013

Magnetic properties of Fe2GeMo3N; an experimental and computational study

Battle, Peter D., Sviridov, Lev A., Woolley, Russell J., Grandjean, Fernande, Long, Gary J., Catlow, C. Richard A., Sokol, Alexey A., Walsh, Aron, Woodley, Scott M.

Journal:

Journal of Materials Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 587 KB

english, 2012

Understanding the interface between oxides and metals

Catlow, C. Richard A., French, Samuel A., Sokol, Alexey A., Alfredsson, Maria, Bromley, Stefan T.

Journal:

Faraday Discussions

Année:

2003

Langue:

english

Fichier:

PDF, 858 KB

english, 2003

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

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

Année:

2013

Langue:

english

Fichier:

PDF, 428 KB

english, 2013

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

Année:

2010

Langue:

english

Fichier:

PDF, 2.26 MB

english, 2010

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

Année:

2011

Langue:

english

Fichier:

PDF, 343 KB

english, 2011

Limits to Doping of Wide Band Gap Semiconductors

Walsh, Aron, Buckeridge, John, Catlow, C. Richard A., Jackson, Adam J., Keal, Thomas W., Miskufova, Martina, Sherwood, Paul, Shevlin, Stephen A., Watkins, Mathew B., Woodley, Scott M., Sokol, Alexey A

Journal:

Chemistry of Materials

Année:

2013

Langue:

english

Fichier:

PDF, 309 KB

english, 2013

Structures of Zinc Oxide Nanoclusters: As Found by Revolutionary Algorithm Techniques

Al-Sunaidi, Abdullah A., Sokol, Alexey A., Catlow, C. Richard A., Woodley, Scott M.

Journal:

The Journal of Physical Chemistry C

Année:

2008

Langue:

english

Fichier:

PDF, 5.52 MB

english, 2008

Physical Properties, Intrinsic Defects, and Phase Stability of Indium Sesquioxide

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

Journal:

Chemistry of Materials

Année:

2009

Langue:

english

Fichier:

PDF, 3.22 MB

english, 2009

Computational Approaches to Energy Materials (Walsh/Computational) || Energy Generation: Solar Energy

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

Année:

2013

Langue:

english

Fichier:

PDF, 412 KB

english, 2013

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:

Langmuir

Année:

2006

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2006

Microscopic origins of electron and hole stability in ZnO

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

Journal:

Chemical Communications

Année:

2011

Langue:

english

Fichier:

PDF, 238 KB

english, 2011

Structural and Optical Properties of Mg and Cd Doped ZnO Nanoclusters

Woodley, Samson B., Sokol, Alexey A., Catlow, C. Richard A., Al-Sunaidi, Abdullah A., Woodley, Scott M.

Journal:

The Journal of Physical Chemistry C

Année:

2013

Langue:

english

Fichier:

PDF, 2.70 MB

english, 2013

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

Année:

2014

Langue:

english

Fichier:

PDF, 355 KB

english, 2014

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

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

Année:

2013

Langue:

english

Fichier:

PDF, 413 KB

english, 2013

The Growth of Copper Clusters over ZnO: the Competition between Planar and Polyhedral Clusters

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

Journal:

The Journal of Physical Chemistry C

Année:

2008

Langue:

english

Fichier:

PDF, 781 KB

english, 2008

True Structure of Trigonal Bipyramidal SiO 4 F - Species in Siliceous Zeolites

Attfield, Martin P., Catlow, C. Richard A., Sokol, Alexey A.

Journal:

Chemistry of Materials

Année:

2001

Langue:

english

Fichier:

PDF, 101 KB

english, 2001

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

Année:

2014

Langue:

english

Fichier:

PDF, 2.13 MB

english, 2014

Heat-resistant unfired phosphate ceramics with carbon nanotubes for electromagnetic application

Plyushch, Artyom, Bychanok, Dzmitry, Kuzhir, Polina, Maksimenko, Sergey, Lapko, Konstantin, Sokol, Alexey, Macutkevic, Jan, Banys, Juras, Micciulla, Federico, Cataldo, Antonino, Bellucci, Stefano

Journal:

physica status solidi (a)

Année:

2014

Langue:

english

Fichier:

PDF, 538 KB

english, 2014

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

Année:

2014

Langue:

english

Fichier:

PDF, 607 KB

english, 2014

Computational Approaches to Energy Materials (Walsh/Computational) || Toward the Nanoscale

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

Année:

2013

Langue:

english

Fichier:

PDF, 2.02 MB

english, 2013

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

Année:

2002

Langue:

english

Fichier:

PDF, 352 KB

english, 2002