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Journal articleWu W, Harrison NM, Fisher AJ, 2013,
Suitability of chromium phthalocyanines to test Haldane's conjecture: First-principles calculations
, PHYSICAL REVIEW B, Vol: 88, ISSN: 2469-9950- Cite
- Citations: 8
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Journal articleDugger M, Ritchie BG, Collins P, et al., 2013,
Beam asymmetry Σ for π<SUP>+</SUP> and π<SUP>0</SUP> photoproduction on the proton for photon energies from 1.102 to 1.862 GeV
, PHYSICAL REVIEW C, Vol: 88, ISSN: 0556-2813- Cite
- Citations: 44
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Journal articleSanches FF, Mallia G, Harrison NM, 2013,
Simulating constant current STM images of the rutile TiO2 (110) surface for applications in solar water splitting
, Materials Research Society Symposium Proceedings, Vol: 1494, Pages: 339-344, ISSN: 0272-9172Solar water splitting has shown promise as a source of environmentally friendly hydrogen fuel. Understanding the interactions between semiconductor surfaces and water is essential to improve conversion efficiencies of water splitting systems. TiO<inf>2</inf> has been widely adopted as a reference material and rutile surfaces have been studied experimentally and theoretically. Scanning Tunneling Microscopy (STM) is commonly used to study surfaces, as it probes the atomic and electronic structure of the surface layer. A systematic and transferable method to simulate constant current STM images using local atomic basis set methods is reported. This consists of adding more diffuse p and d functions to the basis sets of surface O and Ti atoms, in order to describe the long range tails of the conduction and valence bands (and, thus, the vacuum above the surface). The rutile TiO<inf>2</inf> (HO) surface is considered as a case study. © 2013 Materials Research Society.
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Journal articleWu W, Harrison NM, Fisher AJ, 2013,
<i>p</i>-orbital nanomagnetism in an organic chain magnet
, PHYSICAL REVIEW B, Vol: 88, ISSN: 1098-0121- Author Web Link
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- Citations: 9
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Journal articleLu HY, Schumacher RA, Adhikari KP, et al., 2013,
First observation of the Λ(1405) line shape in electroproduction
, PHYSICAL REVIEW C, Vol: 88, ISSN: 0556-2813- Author Web Link
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- Citations: 38
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Journal articleRefson K, Montanari B, Mitev PD, et al., 2013,
Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO<sub>2</sub>"
, PHYSICAL REVIEW B, Vol: 88, ISSN: 2469-9950- Author Web Link
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- Citations: 10
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Journal articleMoteabbed M, Niroula M, Raue BA, et al., 2013,
Demonstration of a novel technique to measure two-photon exchange effects in elastic e<SUP>±</SUP>p scattering
, PHYSICAL REVIEW C, Vol: 88, ISSN: 0556-2813- Cite
- Citations: 26
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Journal articleZuehlsdorff TJ, Hine NDM, Spencer JS, et al., 2013,
Linear-scaling time-dependent density-functional theory in the linear response formalism
, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606- Cite
- Citations: 59
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Journal articleWu W, Harrison NM, Fisher AJ, 2013,
Electronic structure and exchange interactions in cobalt-phthalocyanine chains
, PHYSICAL REVIEW B, Vol: 88, ISSN: 2469-9950- Author Web Link
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- Citations: 33
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Journal articleTang W, Hicks K, Keller D, et al., 2013,
Cross sections for the γ<i>p</i> → <i>K</i>*<SUP>+</SUP>Λ and γ<i>p</i> → <i>K</i>*<SUP>+</SUP>Σ<SUP>0</SUP> reactions measured at CLAS
, PHYSICAL REVIEW C, Vol: 87, ISSN: 0556-2813- Cite
- Citations: 22
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Journal articlePomerantz I, Ilieva Y, Gilman R, et al., 2013,
Hard Two-Body Photodisintegration of <SUP>3</SUP>He
, PHYSICAL REVIEW LETTERS, Vol: 110, ISSN: 0031-9007- Cite
- Citations: 4
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Journal articleHen O, Hakobyan H, Shneor R, et al., 2013,
Measurement of transparency ratios for protons from short-range correlated pairs
, PHYSICS LETTERS B, Vol: 722, Pages: 63-68, ISSN: 0370-2693- Cite
- Citations: 25
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Conference paperPatel M, Mallia G, Harrison NM, 2013,
The structure of water on rutile TiO2(110) for applications in solar hydrogen production: towards a predictive model using hybrid-exchange density functional theory
, MRS Spring Meeting 2013 -
Conference paperKorotana R, Mallia G, Gercsi Z, et al., 2013,
A hybrid-exchange density functional study of Ca-doped LaMnO<sub>3</sub>
, 12th Joint MMM-Intermag Conference, Publisher: AMER INST PHYSICS, ISSN: 0021-8979- Author Web Link
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- Citations: 8
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Journal articleRobertson AW, Montanari B, He K, et al., 2013,
Structural Reconstruction of the Graphene Monovacancy
, ACS NANO, Vol: 7, Pages: 4495-4502, ISSN: 1936-0851- Cite
- Citations: 135
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Journal articleNepali CS, Amaryan M, Adhikari KP, et al., 2013,
Transverse polarization of Σ<SUP>+</SUP>(1189) in photoproduction on a hydrogen target in CLAS
, PHYSICAL REVIEW C, Vol: 87, ISSN: 0556-2813- Author Web Link
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- Citations: 6
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Journal articleKhetarpal P, Stoler P, Aznauryan IG, et al., 2013,
Near-threshold neutral pion electroproduction at high momentum transfers and generalized form factors
, PHYSICAL REVIEW C, Vol: 87, ISSN: 0556-2813- Cite
- Citations: 3
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Journal articleRobertson AW, Montanari B, He K, et al., 2013,
Dynamics of Single Fe Atoms in Graphene Vacancies
, NANO LETTERS, Vol: 13, Pages: 1468-1475, ISSN: 1530-6984- Cite
- Citations: 230
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Journal articleMukhopadhyay S, Finnis MW, Harrison NM, 2013,
Electronic structures and phonon free energies of LaCoO<sub>3</sub> using hybrid-exchange density functional theory
, PHYSICAL REVIEW B, Vol: 87, ISSN: 1098-0121- Author Web Link
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- Citations: 33
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Journal articleMoriya K, Schumacher RA, Adhikari KP, et al., 2013,
Measurement of the Σπ photoproduction line shapes near the Λ(1405)
, PHYSICAL REVIEW C, Vol: 87, ISSN: 0556-2813- Author Web Link
- Cite
- Citations: 140
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Journal articleHuesges Z, Mueller C, Paulus B, et al., 2013,
Characterising MgF<sub>2</sub> surfaces with CO adsorption calculations
, SURFACE SCIENCE, Vol: 609, Pages: 73-77, ISSN: 0039-6028- Author Web Link
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- Citations: 20
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Journal articleCarman DS, Park K, Raue BA, et al., 2013,
Separated structure functions for exclusive <i>K</i><SUP>+</SUP>Λ and <i>K</i><SUP>+</SUP>Σ<SUP>0</SUP> electroproduction at 5.5 GeV measured with CLAS
, PHYSICAL REVIEW C, Vol: 87, ISSN: 0556-2813- Cite
- Citations: 24
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Journal articleWu W, Rochford LA, Felton S, et al., 2013,
Magnetic properties of copper hexadecaphthalocyanine (F<sub>16</sub>CuPc) thin films and powders
, JOURNAL OF APPLIED PHYSICS, Vol: 113, ISSN: 0021-8979- Cite
- Citations: 16
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Journal articleParkes M, Refson K, d'Avezac M, et al., 2013,
Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through <i>ab initio</i> Calculations
, SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), Vol: 57, Pages: 2419-2427, ISSN: 1938-5862- Author Web Link
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- Citations: 2
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Journal articleAhmad EA, Mallia G, Kramer D, et al., 2013,
The stability of LaMnO<sub>3</sub> surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst
, JOURNAL OF MATERIALS CHEMISTRY A, Vol: 1, Pages: 11152-11162, ISSN: 2050-7488- Author Web Link
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- Citations: 25
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Journal articleRisplendi F, Cicero G, Mallia G, et al., 2013,
A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO<sub>2</sub>(110): a comparison between catechol and isonicotinic acid
, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 15, Pages: 235-243, ISSN: 1463-9076- Author Web Link
- Cite
- Citations: 19
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Journal articleAhmad EA, Mallia G, Kramer D, et al., 2013,
The stability of LaMnO<sub>3</sub> surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst (vol 1, pg 11152, 2013)
, JOURNAL OF MATERIALS CHEMISTRY A, Vol: 1, Pages: 15555-15555, ISSN: 2050-7488 -
Journal articleMukhopadhyay S, Harrison NM, 2012,
Influence of background carriers on magnetic properties of Mn-doped dilute magnetic Si
, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol: 324, Pages: 3748-3753, ISSN: 0304-8853- Author Web Link
- Cite
- Citations: 4
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Conference paperHarrison N, 2012,
Predictive modeling of solar adsorber materials: Structure, equilibrium defect concentrations, optical and vibrational spectra
, 244th National Fall Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727 -
Journal articlePatel M, Mallia G, Liborio L, et al., 2012,
Water adsorption on rutile TiO<sub>2</sub>(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study
, PHYSICAL REVIEW B, Vol: 86, ISSN: 2469-9950- Author Web Link
- Cite
- Citations: 25
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