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32 results on '"KELSEY, BRIAN"'

2. Impact of Carbonyl Formation on Cobalt Ripening over Titania Surface

Author

Kevin Kelsey Brian Duff, Nicholas D. M. Hine, and Leonardo Spanu

Subjects
inorganic chemicals, Anatase, Diffusion, Inorganic chemistry, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Catalysis, Metal, Adsorption, Molecule, QD, Physical and Theoretical Chemistry, QC, Surface diffusion, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, chemistry, Chemical engineering, visual_art, visual_art.visual_art_medium, 0210 nano-technology, Cobalt
Abstract

We present density functional theory calculations of the adsorption and migration energies of different cobalt moieties on the anatase (101) surface. Surface diffusion of active metal sites is a crucial step in the ripening mechanism, one of the primary causes for the loss of active surface area of cobalt Fischer–Tropsch catalyst. Our main objective is to clarify the impact of gas-phase molecules on the transport properties of surface-adsorbed cobalt. Notably, cobalt carbonyl species have the largest effect on the energetics of adsorption and surface diffusion. Water molecules physisorbed to the (101) surface have a negligible impact on the adsorption and diffusion of cobalt ions. The formation of Co(CO)3 is favorable under realistic reactor conditions and drastically decreases the surface binding energy, making transport via gas phase an alternative viable pathway for cobalt mobility.\ud \ud

Published
2017
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3. The ONETEP linear-scaling density functional theory program

Author

Kevin Kelsey Brian Duff, Joseph C. A. Prentice, Mike C. Payne, Maximillian J. S. Phipps, Jolyon Aarons, Tim J. Zuehlsdorff, Arash A. Mostofi, Lampros Andrinopoulos, José María Escartín, Simon M-M Dubois, Jacek Dziedzic, Louis P. Lee, Robert J. Charlton, Arihant Bhandari, Nicholas D. M. Hine, Laura E. Ratcliff, Álvaro Ruiz Serrano, Quintin Hill, James C. Womack, Gabriel C. Constantinescu, Peter D. Haynes, Lucian Anton, Rebecca J. Clements, Valerio Vitale, Chris-Kriton Skylaris, David D. O'Regan, Robert A. Bell, Edward Linscott, Alice E. A. Allen, Gabriel Bramley, Fabiano Corsetti, Daniel J. Cole, Gilberto Teobaldi, Andrea Greco, Nelson Yeung, Edward Tait, UCL - SST/IMCN/MODL - Modelling, UCL - SST/IMCN - Institute of Condensed Matter and Nanosciences, Engineering & Physical Science Research Council (EPSRC), Engineering and Physical Sciences Research Council, Engineering & Physical Science Research Council (E, Payne, Michael [0000-0002-5250-8549], and Apollo - University of Cambridge Repository

Subjects
Density matrix, ab-initio, electronic-structure calculations, Implicit solvation, General Physics and Astronomy, Electronic structure, 010402 general chemistry, 01 natural sciences, 09 Engineering, solvation free-energies, 5102 Atomic, Molecular and Optical Physics, distributed multipole analysis, 0103 physical sciences, initio molecular-dynamics, Linear scale, strongly correlated systems, Distributed multipole analysis, Statistical physics, generalized gradient approximation, Physical and Theoretical Chemistry, Basis set, Physics, Wannier function, Chemical Physics, 02 Physical Sciences, 010304 chemical physics, 34 Chemical Sciences, 0104 chemical sciences, total-energy calculations, 3407 Theoretical and Computational Chemistry, exchange-correlation functionals, 3406 Physical Chemistry, Density functional theory, 03 Chemical Sciences, 51 Physical Sciences, protein-ligand binding
Abstract

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints. By taking advantage of localization, onetep is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchange-correlation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with onetep provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. onetep has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications.

Published
2020

11. Historical documents.

Author

Boehringer, Gill H., Nygh, Peter E., Fraser, Drew, Lang, Andrew, Peden, John R., Kelsey, Brian, Thomas, R., and De Michiel, Y.

Subjects
Macquarie University. School of Law -- Management, Law -- Study and teaching, Law schools -- Management
Published
1988

12. FROZEN in Time THE TWO FACES OF ICE.

Author

KELSEY, BRIAN

Subjects
WINTER, SPELEOTHEMS, SNOWMOBILES
Abstract

The article discusses the beauty of winter with icicles, stalactites, and the sound of ice break on the bay side of lakes like Lake Michigan or even a smaller lake, including the joy of riding a snowmobile.

Published
2016

13. A kingdom so delicious.

Author

KELSEY, BRIAN

Subjects
VEGETABLE gardening, HARVESTING
Abstract

A personal narrative is presented which explores the author's experience of reaping the benefits of the gardening at their family house in Door County, Wisconsin.

Published
2016

14. The Ultimate Adventure.

Author

KELSEY, BRIAN

Subjects
STEPFATHERS
Abstract

The author discusses his life experiences of being a stepfather, the death of his stepfather Davis Turner, and his meeting individuals who were equally adventurous like his stepfather.

Published
2016

16. Frozen.

Author

KELSEY, BRIAN

Subjects
PARKS
Abstract

A review is offered for the Peninsula State Park, located in Door County, Wisconsin.

Published
2014

17. Czamuszka Soupbar.

Author

KELSEY, BRIAN

Subjects
AMUSEMENT parks, HIKING, COFFEE shops
Abstract

The article offers the author's insights on the scenic places in Door County, Wisconsin. The author says that there are several areas in the state which are often visited by tourists and suitable for recreation such as the Peninsula State Park which is relevant for hiking purposes. He states that the state also offers establishments such as the Leroy coffee shop and Czarnuszka Soupbar. He adds that Door County is considered as a magical place during summer and autumn.

Published
2013

18. HOPE SPRINGS ETERNAL.

Author

KELSEY, BRIAN

Subjects
SPRING, CLEANING, THEATERS
Abstract

The article offers information on efforts of the Peninsula Players performing arts theater in Wisconsin to organize Spring cleaning event in which volunteers clean up and rebuild the place.

Published
2017

20. Spell?

Author

KELSEY, BRIAN

Subjects
WINTER, OUTDOOR recreation
Abstract

The author talks about the things he does and enjoys during winter which include hiking, watching birds and other animals, and speaking with Peninsula State Park naturalist Kathleen Harris.

Published
2015

21. The Majesty of Fall.

Author

KELSEY, BRIAN

Subjects
FIREWORKS display services, WISCONSIN description & travel, ECOLOGY
Abstract

The article offers travel tips for Door County in Wisconsin and offers recommendations to experience the views in Green Bay, the autumn leaves fireworks, and the locations for the better view of the fireworks such as the lookout tower in the Sturgeon bay.

Published
2015

22. The Wonder of a Sunset.

Author

KELSEY, BRIAN

Subjects
MEMORY, SUNRISE & sunset, PARKS
Abstract

A personal narrative is presented which explores the author's memories of the wonders of sunsets as a boy growing up on the shores of Green Bay in Door County, Wisconsin, and cites his favorite places to watch the day end including Peninsula Players Theatre, Harbor View Pak and Sunset Beach Park.

Published
2015

23. Birds, Bulbs and Other Harbingers of Spring.

Author

KELSEY, BRIAN

Subjects
SPRING, BULBS (Plants), SNOWDROPS, CRANES (Birds), SPRING peeper
Abstract

The article explores the harbringers of spring which include bulbs and birds. The Wisconsin Gardener Program is highlighted which considers the Galanthus species as early-blooming perennial spring bulbs. Two animals that are also considered harbringers of spring are mentioned which include the sandhill cranes and the spring peeper frogs.

Published
2015

24. Go North, Young Man!

Author

KELSEY, BRIAN

Subjects
RESTAURANT reviews
Abstract

A review is offered for Wickman House restaurant located in Door County, Wisconsin.

Published
2014

25. Summer is the time for picnics and shows.

Author

KELSEY, BRIAN

Subjects
SUMMER, OUTDOOR life, OUTDOOR recreation, LIFESTYLES
Abstract

The article discusses the advantages offered by the summer months to Door County, Wisconsin. It is inferred that during summer, the county features warmer evenings that enable residents to spend longer times outdoors to engage in activities which may only occur during the season. The author accounts how he spends summer in different activities, including picnics and watching entertainment performances that use peninsula's natural surroundings.

Published
2014

26. Hunting the Wild Leek and tales of other springtime delicacies.

Author

KELSEY, BRIAN

Subjects
ICE skating, HIKING, BEES, POLLINATION by bees
Abstract

The article offers suggestions for ice skating and hiking in Door County, Wisconsin. It focuses on the concept of foraging. It mentions that bees play a vital role in the cross-pollination for the production of various fruits. It offers information on cherry and apple blossoms, with fragrant blossoms.

Published
2014

27. Wintertime is perfect for silent sports.

Author

KELSEY, BRIAN

Subjects
WINTER sports, SKIING, ENTHUSIASM
Abstract

The article offers the author's insights regarding his enthusiasm for winter skiing. The author says that his passion for the sport is privilege for him to join at U.S. Skii Association. Moreover, he mentions that the Fish Creek and Sturgeon Bay at the Potawatomi State Park in Door County, Wisconsin are ideal places for winter sports which include skiing, hiking, and snowshoeing.

Published
2013

28. atLAST.

Author

KELSEY, BRIAN

Subjects
STORMS, PHOTOGRAPHY of disasters
Abstract

An image of a summer storm in Fish Creek, Wisconsin is presented.

Published
2016

29. at LAST.

Author

KELSEY, BRIAN

Subjects
ATLAST (Poem), KELSEY, Brian
Published
2017

30. Keeping the Rhythm.

Author

KELSEY, BRIAN

Subjects
NURSES, LIFESTYLES, EVERYDAY life, EXPERIENCE
Abstract

The article focuses on Door County, Wisconsin resident Jeanne Kuhns, who is known in the county for her vast talent as a performing artist, event coordinator, painter, gallery owner, writer, and registered nurse. According to Kuhns, balancing her passions is a kind of learning experience. She explains how nursing fit into her creative life as well as discusses her fascination in science.

Published
2014

31. at LAST.

Author

KELSEY, BRIAN

Subjects
LANDSCAPE photography
Abstract

A photograph of a less traveled road in Door County, Wisconsin surrounded by trees is presented.

Published
2016

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