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1

Toward Understanding the Thermodynamic Viability of Zeolites and Related Frameworks Through a Simple Topological Model.

Martijn A. Zwijnenburg, Stefan T. Bromley, Martin D. Foster, Robert G. Bell, Olaf Delgado-Friedrichs, Jacobus C. Jansen, Thomas Maschmeyer

Journal:

Year:

2004

File:

PDF, 7 KB

2004

2

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:

Year:

2010

File:

PDF, 15 KB

2010

3

Efficient calculation of the structural and electronic properties of mixed valence materials: application to Prussian Blue analogues

Jacek C. Wojdeł, Stefan T. Bromley

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 526 KB

english, 2004

4

Development of realistic models for Double Metal Cyanide catalyst active sites

Jacek C. Wojdeł, Stefan T. Bromley, Francesc Illas, Jacobus C. Jansen

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 474 KB

english, 2007

5

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

Bromley, Stefan T., Illas, Francesc, Neyman, Konstantin M., Migani, Annapaola, Vayssilov, Georgi N.

Journal:

Chemical Communications

Year:

2010

Language:

english

File:

PDF, 1.10 MB

english, 2010

6

Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale

Migani, Annapaola, Vayssilov, Georgi N., Bromley, Stefan T., Illas, Francesc, Neyman, Konstantin M.

Journal:

Journal of Materials Chemistry

Year:

2010

Language:

english

File:

PDF, 675 KB

english, 2010

7

Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond

Prats, Hector, Gutierrez, Ramon A, Piñero, Juan Jose, Viñes, Francesc, Bromley, Stefan T., Ramirez, Pedro J, Rodriguez, Jose A., Illas, Francesc

Journal:

Journal of the American Chemical Society

Year:

2019

Language:

english

File:

PDF, 967 KB

english, 2019

8

Assessing the usefulness of transition metal carbides for hydrogenation reactions

Prats, Hector, Piñero, Juan José, Viñes, Francesc, Bromley, Stefan T., Sayós, Ramón, Illas, Francesc

Journal:

Chemical Communications

Year:

2019

Language:

english

File:

PDF, 2.01 MB

english, 2019

9

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

Year:

2001

Language:

english

File:

PDF, 385 KB

english, 2001

10

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

Year:

2001

Language:

english

File:

PDF, 242 KB

english, 2001

11

Dramatic Influence of the Electronic Structure on the Conductivity through Open- and Closed-Shell Molecules

Núria Crivillers, Carmen Munuera, Marta Mas-Torrent, Claudia Simão, Stefan T. Bromley, Carmen Ocal, Concepció Rovira, Jaume Veciana

Journal:

Advanced Materials

Year:

2009

Language:

english

File:

PDF, 238 KB

english, 2009

12

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:

Year:

2003

File:

PDF, 53 KB

2003

13

ChemInform Abstract: Approaching Nanoscale Oxides: Models and Theoretical Methods

Stefan T. Bromley, Iberio de P. R. Moreira, Konstantin M. Neyman, Francesc Illas

Journal:

Year:

2009

File:

PDF, 15 KB

2009

14

Influence of Intermolecular Interactions on the Formation of Tetra(carbomethoxy)-tetrathiafulvalene Assemblies

Núria Crivillers, Marta Mas-Torrent, Stefan T. Bromley, Klaus Wurst, Jaume Veciana, Concepció Rovira

Journal:

Year:

2007

Language:

english

File:

PDF, 597 KB

english, 2007

15

Computational insights into the role of Ge in stabilising double-four ring containing zeolites

Martijn A. Zwijnenburg, Stefan T. Bromley, Jacobus C. Jansen, Thomas Maschmeyer

Journal:

Microporous and Mesoporous Materials

Year:

2004

Language:

english

File:

PDF, 288 KB

english, 2004

16

Thermodynamic limits on hydrogen storage in sodalite framework materials: a molecular mechanics investigation

Annemieke W.C. van den Berg, Stefan T. Bromley, Jacobus C. Jansen

Journal:

Microporous and Mesoporous Materials

Year:

2005

Language:

english

File:

PDF, 466 KB

english, 2005

17

Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters: from siloxane to silica

Martijn A Zwijnenburg, Stefan T Bromley, Edwin Flikkema, Thomas Maschmeyer

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 275 KB

english, 2004

18

Modelling organic molecular crystals by hybrid quantum mechanical/molecular mechanical embedding

Juan Torras, Stefan Bromley, Oscar Bertran, Francesc Illas

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 290 KB

english, 2008

19

Adsorption isotherms of H2 in microporous materials with the SOD structure: A grand canonical Monte Carlo study

Annemieke W.C. van den Berg, Stefan T. Bromley, Jacek C. Wojdel, Jacobus C. Jansen

Journal:

Microporous and Mesoporous Materials

Year:

2006

Language:

english

File:

PDF, 231 KB

english, 2006

20

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

21

Bimetallic clusters supported on mesoporous silica: the effects of support interactions on cluster morphology

Stefan T Bromley, Gopinathan Sankar, C Richard A. Catlow, John M Thomas, Thomas Maschmeyer

Journal:

Microporous and Mesoporous Materials

Year:

2001

Language:

english

File:

PDF, 1.31 MB

english, 2001

22

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

23

From cluster calculations to molecular materials: a mixed pseudopotential approach to modeling mixed-valence systems

Jacek C. Wojdeł, Stefan T. Bromley

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 217 KB

english, 2005

24

Hydrogen and oxygen adsorption on a nanosilicate – a quantum chemical study

T. P. M. Goumans, Stefan T. Bromley

Journal:

Monthly Notices of the Royal Astronomical Society

Year:

2011

Language:

english

File:

PDF, 10.50 MB

english, 2011

25

Efficient nucleation of stardust silicates via heteromolecular homogeneous condensation

T. P. M. Goumans, Stefan T. Bromley

Journal:

Monthly Notices of the Royal Astronomical Society

Year:

2012

Language:

english

File:

PDF, 1007 KB

english, 2012

26

Structural and electronic bistability in ZnS single sheets and single-walled nanotubes

Krainara, Norawit, Limtrakul, Jumras, Illas, Francesc, Bromley, Stefan

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 455 KB

english, 2011

27

Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10)

Syzgantseva, Olga A., Gonzalez-Navarrete, Patricio, Calatayud, Monica, Bromley, Stefan, Minot, Christian

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 3.74 MB

english, 2011

28

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

29

New materials from fully coordinated SiO2 nanoclusters

Stefan T. Bromley, Edwin Flikkema

Journal:

Computational Materials Science

Year:

2006

Language:

english

File:

PDF, 280 KB

english, 2006

30

Predicting transition pressures for obtaining nanoporous semiconductor polymorphs: oxides and chalcogenides of Zn, Cd and Mg

Sangthong, Winyoo, Limtrakul, Jumras, Illas, Francesc, Bromley, Stefan T.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.74 MB

english, 2010

31

Density functional studies of model cerium oxide nanoparticles

Loschen, Christoph, Migani, Annapaola, Bromley, Stefan T., Illas, Francesc, Neyman, Konstantin M.

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 341 KB

english, 2008

32

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

Year:

2003

Language:

english

File:

PDF, 858 KB

english, 2003

33

Preparation and characterisation of a highly active bimetallic (Pd–Ru) nanoparticle heterogeneous catalyst†

Raja, Robert, Hermans, Sophie, Shephard, Douglas S., Johnson, Brian F. G., Raja, Robert, Sankar, Gopinathan, Bromley, Stefan, Thomas, John Meurig

Journal:

Chemical Communications

Year:

1999

Language:

english

File:

PDF, 68 KB

english, 1999

34

Approaching nanoscale oxides: models and theoretical methods

Bromley, Stefan T., Moreira, Ibério de P. R., Neyman, Konstantin M., Illas, Francesc

Journal:

Chemical Society Reviews

Year:

2009

Language:

english

File:

PDF, 2.02 MB

english, 2009

35

Clusters

Bromley, Stefan T., Flikkema, Edwin

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 250 KB

english, 2005

36

Interaction of SiO 2 with Single-Walled Carbon Nanotubes

Wojdel, Jacek C., Bromley, Stefan T.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 207 KB

english, 2005

37

Toward Understanding Extra-Large-Pore Zeolite Energetics and Topology: A Polyhedral Approach

Zwijnenburg, Martijn A., Bromley, Stefan T., Jansen, Jacobus C., Maschmeyer, Thomas

Journal:

Chemistry of Materials

Year:

2004

Language:

english

File:

PDF, 224 KB

english, 2004

38

Nanofilm versus Bulk Polymorphism in Wurtzite Materials

Demiroglu, Ilker, Bromley, Stefan T.

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 805 KB

english, 2013

39

Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce 3+ Sites

Preda, Gloria, Migani, Annapaola, Neyman, Konstantin M., Bromley, Stefan T., Illas, Francesc, Pacchioni, Gianfranco

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 815 KB

english, 2011

40

Comparing the influence of framework type on H2 absorption in hypothetical and existing clathrasils: a grand canonical Monte Carlo study

van den Berg, Annemieke W. C., Zwijnenburg, Martijn A., Bromley, Stefan T., Flikkema, Edwin, Bell, Robert G., Jansen, Jacobus C., Schoonman, Joop

Journal:

Journal of Materials Chemistry

Year:

2006

Language:

english

File:

PDF, 374 KB

english, 2006

41

Structure and energetics of hydroxylated silica clusters, (SiO2)M(H2O)N, M=8, 16 and N=1−4: A global optimisation study

Flikkema, Edwin, Jelfs, Kim E., Bromley, Stefan T.

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 672 KB

english, 2012

42

A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport

Demiroglu, Ilker, Stradi, Daniele, Illas, Francesc, Bromley, Stefan T

Journal:

Journal of Physics Condensed Matter

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

43

Interplay between Magnetism and Magicness in Nanoclusters

Giacomo Asara, Gian, Lewoczko, April D., Burnin, Andrei, BelBruno, Joseph J., Bromley, Stefan T.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 3.88 MB

english, 2012

44

An extensive theoretical survey of low-density allotropy in silicon

Zwijnenburg, Martijn A., Jelfs, Kim E., Bromley, Stefan T.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.39 MB

english, 2010

45

Prediction of half-metallic conductivity in Prussian Blue derivatives

Wojdeł, Jacek C., Moreira, Ibério de P. R., Bromley, Stefan T., Illas, Francesc

Journal:

Journal of Materials Chemistry

Year:

2009

Language:

english

File:

PDF, 317 KB

english, 2009

46

Hydroxylation of silica nanoclusters (SiO2)M(H2O)N, M = 4, 8, 16, 24: stability and structural trends

Jelfs, Kim E., Flikkema, Edwin, Bromley, Stefan T.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.04 MB

english, 2013

47

Magic Numbers in a One-Dimensional Nanosystem: ZnS Single-Walled Nanotubes

Krainara, Norawit, Limtrakul, Jumras, Illas, Francesc, Bromley, Stefan T.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.59 MB

english, 2013

48

Correlation between Crystal Structure and Mobility in Organic Field-Effect Transistors Based on Single Crystals of Tetrathiafulvalene Derivatives

Mas-Torrent, Marta, Hadley, Peter, Bromley, Stefan T., Ribas, Xavi, Tarrés, Judit, Mas, Montserrat, Molins, Elies, Veciana, Jaume, Rovira, Concepció

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 463 KB

english, 2004

49

Importance of Intermolecular Interactions in Assessing Hopping Mobilities in Organic Field Effect Transistors: Pentacene versus Dithiophene-tetrathiafulvalene

Bromley, Stefan T., Mas-Torrent, Marta, Hadley, Peter, Rovira, Concepció

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 41 KB

english, 2004

50

The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6

Zwijnenburg, Martijn A., Sousa, Carmen, Illas, Francesc, Bromley, Stefan T.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 524 KB

english, 2011