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1

First principles methods using CASTEP

Clark, Stewart J., Segall, Matthew D., Pickard, Chris J., Hasnip, Phil J., Probert, Matt I. J., Refson, Keith, Payne, Mike C.

Journal:

Zeitschrift für Kristallographie

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

2

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

V. Milman, K. Refson, S.J. Clark, C.J. Pickard, J.R. Yates, S.-P. Gao, P.J. Hasnip, M.I.J. Probert, A. Perlov, M.D. Segall

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 468 KB

english, 2010

3

Role of defects in determining the magnetic ground state of ytterbium titanate

Bowman, D. F., Cemal, E., Lehner, T., Wildes, A. R., Mangin-Thro, L., Nilsen, G. J., Gutmann, M. J., Voneshen, D. J., Prabhakaran, D., Boothroyd, A. T., Porter, D. G., Castelnovo, C., Refson, K., Goff

Journal:

Nature Communications

Year:

2019

Language:

english

File:

PDF, 3.23 MB

english, 2019

4

Molecular Dynamics Simulation of Water Mobility in Magnesium-Smectite Hydrates

Greathouse, Jeffery A., Refson, Keith, Sposito, Garrison

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 130 KB

english, 2000

5

Variational density-functional perturbation theory for dielectrics and lattice dynamics

Refson, Keith, Tulip, Paul R., Clark, Stewart J.

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 650 KB

english, 2006

6

Density functional theory in the solid state

Hasnip, P. J., Refson, K., Probert, M. I. J., Yates, J. R., Clark, S. J., Pickard, C. J.

Journal:

Philosophical Transactions Mathematical Physical & Engineering Sciences

Year:

2014

Language:

english

File:

PDF, 2.00 MB

english, 2014

7

Water chemisorption and reconstruction of the MgO surface

Refson, K., Wogelius, R. A., Fraser, D. G., Payne, M. C., Lee, M. H., Milman, V.

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 388 KB

english, 1995

8

Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements

Winkler, B., Haussühl, E., Bauer, J. D., Schröder, F., Refson, K., Milman, V., Hennion, B., Bossak, A., Krisch, M.

Journal:

Dalton Transactions

Year:

2011

Language:

english

File:

PDF, 580 KB

english, 2011

9

Diffusion mechanism in the sodium-ion battery material sodium cobaltate

Willis, T. J., Porter, D. G., Voneshen, D. J., Uthayakumar, S., Demmel, F., Gutmann, M. J., Roger, M., Refson, K., Goff, J. P.

Journal:

Scientific Reports

Year:

2018

Language:

english

File:

PDF, 2.77 MB

english, 2018

10

Local Atomic Order and Infrared Spectra of Biogenic Calcite

Rachel Gueta, Amir Natan, Lia Addadi, Steve Weiner, Keith Refson, Leeor Kronik

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 138 KB

english, 2007

11

Local Atomic Order and Infrared Spectra of Biogenic Calcite

Rachel Gueta, Amir Natan, Lia Addadi, Steve Weiner, Keith Refson, Leeor Kronik

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 139 KB

english, 2007

12

Vibrational spectroscopy of a compound with a CS7 ring

Stewart F. Parker, Keith Refson, Susan M. Tavender, Peter Albers, Bernd Hannebauer, Matthias Janik, Arndt Müller, Jürgen Martens, Martin Watzke, Kenneth Shankland, Charlotte Leech, Heribert Offermanns

Journal:

Journal of Raman Spectroscopy

Year:

2009

Language:

english

File:

PDF, 158 KB

english, 2009

13

The structure of interlayer water in a hydrated 2:1 clay

N.T. Skipper, A.K. Soper, J.D.C. McConnell, K. Refson

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 329 KB

english, 1990

14

Correlations in the plastic crystal phase of n-butane

K. Refson, G.S. Pawley

Journal:

Computer Physics Communications

Year:

1991

Language:

english

File:

PDF, 781 KB

english, 1991

15

Molecular dynamics simulation of solid n-butane

Journal:

Year:

1985

Language:

english

File:

PDF, 635 KB

english, 1985

16

Effect of H-bond topology on the lifetimes of cagelike water clusters immersed in liquid water and the probability distribution of these lifetimes: Implications for hydrate nucleation mechanisms

Guang-Jun Guo, Yi-Gang Zhang, Keith Refson

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 167 KB

english, 2005

17

The kinetics and mechanism of MgO dissolution

Jose Antonio Mejias, Andrew J Berry, Keith Refson, Donald G Fraser

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 718 KB

english, 1999

18

Moldy: a portable molecular dynamics simulation program for serial and parallel computers

Journal:

Computer Physics Communications

Year:

2000

Language:

english

File:

PDF, 267 KB

english, 2000

19

Renal disease, age and outcome after aortic aneursym repair

J. Refson, T. Wilmink, M. Kerle, W. Pillay, A. Mansfield, N. J. W. Cheshire, J. H. N. Wolfe

Journal:

British Journal of Surgery

Year:

2001

Language:

english

File:

PDF, 47 KB

english, 2001

20

Residual visual functions of guide dog owners in the UK

K. Refson, A. J. Jackson, A. E. Dusoir, D. B. Archer

Journal:

Ophthalmic and Physiological Optics

Year:

2001

Language:

english

File:

PDF, 222 KB

english, 2001

21

A molecular dynamics study on Rh3+hydration: development and application of a first principles hydrated ion–water interaction potential

José M. Martínez, Patrick J. Merkling, Rafael R. Pappalardo, Keith Refson, Enrique Sánchez Marcos

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2004

Language:

english

File:

PDF, 371 KB

english, 2004

22

High-pressure properties of diaspore, AlO(OH)

A. Friedrich, D. J. Wilson, E. Haussühl, B. Winkler, W. Morgenroth, K. Refson, V. Milman

Journal:

Physics and Chemistry of Minerals

Year:

2007

Language:

english

File:

PDF, 486 KB

english, 2007

23

Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations

Etienne Balan, Michele Lazzeri, Simon Delattre, Merlin Méheut, Keith Refson, Bjoern Winkler

Journal:

Physics and Chemistry of Minerals

Year:

2007

Language:

english

File:

PDF, 190 KB

english, 2007

24

Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory

Roberto E. San Juan-Farfán, Lkhamsuren Bayarjargal, Björn Winkler, Eiken Haussühl, Miguel Avalos-Borja, Keith Refson, Victor Milman

Journal:

Physics and Chemistry of Minerals

Year:

2011

Language:

english

File:

PDF, 1.97 MB

english, 2011

25

10.1038/35092650

Jephcoat, Andrew, Refson, Keith

Journal:

Year:

2001

Language:

english

File:

PDF, 126 KB

english, 2001

26

10.1038/35092653

Jephcoat, Andrew, Refson, Keith

Journal:

Year:

2001

Language:

english

File:

PDF, 58 KB

english, 2001

27

Characterization of [3H]-heparin binding in human vascular smooth muscle cells and its relationship to the inhibition of DNA synthesis

Mahendra K Patel, Jonathan S Refson, Michael Schachter, Alun D Hughes

Journal:

British Journal of Pharmacology

Year:

1999

Language:

english

File:

PDF, 167 KB

english, 1999

28

New insights into the lattice dynamics of α-quartz

Bosak, Alexei, Krisch, Michael, Chernyshov, Dmitry, Winkler, Björn, Milman, Victor, Refson, Keith, Schulze-Briese, Clemens

Journal:

Zeitschrift für Kristallographie

Year:

2012

Language:

english

File:

PDF, 450 KB

english, 2012

29

3D Imaging of the Fermi Surface by Thermal Diffuse Scattering

Bosak, A., Hoesch, M., Krisch, M., Chernyshov, D., Pattison, P., Schulze-Briese, C., Winkler, B., Milman, V., Refson, K., Antonangeli, D.

Journal:

Physical Review Letters

Year:

2009

Language:

english

File:

PDF, 449 KB

english, 2009

30

Platelet-derived growth factor (PDGF): Actions and mechanisms in vascular smooth muscle

A.D. Hughes, G.F. Clunn, J Refson, C. Demoliou-Mason

Journal:

General Pharmacology: The Vascular System

Year:

1996

Language:

english

File:

PDF, 1.43 MB

english, 1996

31

An aneurysm of the internal jugular vein

J.S. Refson, J.H.N. Wolfe

Journal:

European Journal of Vascular and Endovascular Surgery

Year:

1996

Language:

english

File:

PDF, 1.40 MB

english, 1996

32

Assignment of Metal–Ligand Modes in Pt(II) Diimine Complexes Relevant to Solar Energy Conversion

Parker, Stewart F., Refson, Keith, Bennett, Robert D., Best, Jonathan, Mel’nikov, Mikhail Ya., Weinstein, Julia A.

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 558 KB

english, 2012

33

High-pressure crystal structure prediction of calcium borohydride using density functional theory

Aeberhard, Philippe, Refson, Keith, Edwards, Peter, David, William

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 421 KB

english, 2011

34

Varifocal contact lenses for the correction of presbyopia

Michael Port, Kathleen Refson, Jane Minards

Journal:

Ophthalmic and Physiological Optics

Year:

1995

Language:

english

File:

PDF, 517 KB

english, 1995

35

Zinc surface complexes on birnessite: A density functional theory study

Kideok D. Kwon, Keith Refson, Garrison Sposito

Journal:

Geochimica et Cosmochimica Acta

Year:

2009

Language:

english

File:

PDF, 561 KB

english, 2009

36

On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite

Kideok D. Kwon, Keith Refson, Garrison Sposito

Journal:

Geochimica et Cosmochimica Acta

Year:

2009

Language:

english

File:

PDF, 335 KB

english, 2009

37

Mechanisms of nickel sorption by a bacteriogenic birnessite

Jasquelin Peña, Kideok D. Kwon, Keith Refson, John R. Bargar, Garrison Sposito

Journal:

Geochimica et Cosmochimica Acta

Year:

2010

Language:

english

File:

PDF, 772 KB

english, 2010

38

Surface complexation of Pb(II) by hexagonal birnessite nanoparticles

Kideok D. Kwon, Keith Refson, Garrison Sposito

Journal:

Geochimica et Cosmochimica Acta

Year:

2010

Language:

english

File:

PDF, 714 KB

english, 2010

39

Residual visual functions of guide dog owners in the UK

K. Refson, A.J. Jackson, A.E. Dusoir, D.B. Archer

Journal:

Ophthalmic and Physiological Optics

Year:

2001

Language:

english

File:

PDF, 225 KB

english, 2001

40

Perioperative Hemodynamic Instability in Elective Aortic Surgery Caused by an Undiagnosed Carcinoid Tumor

Alexander Philip, Kate Adams, Arun Krishnamurthy, Jonathan Refson, Jeffrey Phillips

Journal:

Journal of Cardiothoracic and Vascular Anesthesia

Year:

2008

Language:

english

File:

PDF, 54 KB

english, 2008

41

Computer simulation of interlayer water in 2:1 clays

Skipper, N. T., Refson, K., McConnell, J. D. C.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 989 KB

english, 1991

42

The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite

Björn Winkler, Julian D. Gale, Keith Refson, Dan J. Wilson, Victor Milman

Journal:

Physics and Chemistry of Minerals

Year:

2008

Language:

english

File:

PDF, 332 KB

english, 2008

43

An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening

Brodholt, John P., Refson, Keith

Journal:

Journal of Geophysical Research

Year:

2000

Language:

english

File:

PDF, 690 KB

english, 2000

44

Varifocal contact lenses for the correction of presbyopia

Michael Port, Kathleen Refson, Jane Minards

Journal:

Ophthalmic and Physiological Optics

Year:

1995

File:

PDF, 370 KB

1995

45

Periclase surface hydroxylation during dissolution

Roy A. Wogelius, Keith Refson, Donald G. Fraser, Geoff W. Grime, Jonathan P. Goff

Journal:

Geochimica et Cosmochimica Acta

Year:

1995

Language:

english

File:

PDF, 817 KB

english, 1995

46

Understanding the trends in transition metal sorption by vacancy sites in birnessite

Kideok D. Kwon, Keith Refson, Garrison Sposito

Journal:

Geochimica et Cosmochimica Acta

Year:

2013

Language:

english

File:

PDF, 796 KB

english, 2013

47

Lattice dynamics of stishovite from powder inelastic X-ray scattering

Bosak, A., Fischer, I., Krisch, M., Brazhkin, V., Dyuzheva, T., Winkler, B., Wilson, D., Weidner, D., Refson, K., Milman, V.

Journal:

Geophysical Research Letters

Year:

2009

Language:

english

File:

PDF, 501 KB

english, 2009

48

Characterization of Hydrous Palladium Oxide: Implications for Low-Temperature Carbon Monoxide Oxidation

Parker, Stewart F., Refson, Keith, Hannon, Alex C., Barney, Emma R., Robertson, Stephen J., Albers, Peter

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 495 KB

english, 2010

49

Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study

Milman, Victor, Perlov, Alexander, Refson, Keith, Clark, Stewart J, Gavartin, Jacob, Winkler, Bjoern

Journal:

Journal of Physics Condensed Matter

Year:

2009

Language:

english

File:

PDF, 611 KB

english, 2009

50

Structure determination of adsorbed hydrogen on a real catalyst

Parker, Stewart F., Bowron, Daniel T., Imberti, Silvia, Soper, Alan K., Refson, Keith, Lox, Egbert S., Lopez, Marco, Albers, Peter

Journal:

Chemical Communications

Year:

2010

Language:

english

File:

PDF, 1.01 MB

english, 2010