| Year |
Citation |
Score |
| 2023 |
Rimmer LHN, Refson K, Dove MT. Phonon mechanism for the negative thermal expansion of zirconium tungstate, ZrWO. Physical Chemistry Chemical Physics : Pccp. PMID 37326595 DOI: 10.1039/d3cp01606d |
0.454 |
|
| 2023 |
Li L, Refson K, Dove MT. The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB, CaB, SrB and BaB. Physical Chemistry Chemical Physics : Pccp. 25: 10749-10758. PMID 37009659 DOI: 10.1039/d3cp01306e |
0.515 |
|
| 2023 |
Peng J, Zhang S, Refson K, Dove MT. Unique features of the structural phase transition in acetylene showing simultaneous characteristics of reconstructive, displacive and order-disorder. Physical Chemistry Chemical Physics : Pccp. PMID 36946889 DOI: 10.1039/d3cp00400g |
0.503 |
|
| 2021 |
Peng J, Zhang S, Refson K, Dove MT. The ferroelastic phase transition in hydrogen cyanide studied by density functional theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 34. PMID 34844220 DOI: 10.1088/1361-648X/ac3e1f |
0.523 |
|
| 2020 |
Li L, Refson K, Dove MT. Negative thermal expansion of cubic silicon dicarbodiimide, Si(NCN), studied by ab initio lattice dynamics. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 32702671 DOI: 10.1088/1361-648X/Aba8Cb |
0.578 |
|
| 2020 |
Binck J, Bayarjargal L, Lobanov SS, Morgenroth W, Luchitskaia R, Pickard CJ, Milman V, Refson K, Jochym DB, Byrne P, Winkler B. Phase stabilities of MgCO3 and MgCO3-II studied by Raman spectroscopy, x-ray diffraction, and density functional theory calculations Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.055001 |
0.349 |
|
| 2019 |
Tan L, Refson K, Dove MT. Structural phase transitions in malononitrile, CH2(CN)2: crystal structure of the δ phase by neutron powder diffraction, and ab initio calculations of the structures and phonons of the α and δ phases. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 30893648 DOI: 10.1088/1361-648X/Ab11A1 |
0.53 |
|
| 2019 |
Nicholls RJ, Hage FS, McCulloch DG, Ramasse QM, Refson K, Yates JR. Theory of momentum-resolved phonon spectroscopy in the electron microscope Physical Review B. 99: 94105. DOI: 10.1103/Physrevb.99.094105 |
0.336 |
|
| 2018 |
Hage FS, Nicholls RJ, Yates JR, McCulloch DG, Lovejoy TC, Dellby N, Krivanek OL, Refson K, Ramasse QM. Nanoscale momentum-resolved vibrational spectroscopy. Science Advances. 4: eaar7495. PMID 29951584 DOI: 10.1126/Sciadv.Aar7495 |
0.353 |
|
| 2018 |
Willis TJ, Porter DG, Voneshen DJ, Uthayakumar S, Demmel F, Gutmann MJ, Roger M, Refson K, Goff JP. Diffusion mechanism in the sodium-ion battery material sodium cobaltate. Scientific Reports. 8: 3210. PMID 29453391 DOI: 10.1038/S41598-018-21354-5 |
0.306 |
|
| 2018 |
Ayala R, Martinez JM, Rodríguez Pappalardo RR, Refson K, Sanchez Marcos E. Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: an Ab Initio Molecular Dynamics Study. The Journal of Physical Chemistry. A. PMID 29376356 DOI: 10.1021/Acs.Jpca.7B12402 |
0.327 |
|
| 2018 |
Plekhanov E, Hasnip PJ, Sacksteder V, Probert MIJ, Clark S, Refson K, Weber C. Many-body renormalization of forces in f -electron materials Physical Review B. 98: 75129. DOI: 10.1103/Physrevb.98.075129 |
0.342 |
|
| 2017 |
Mukhopadhyay S, Gutmann MJ, Jiménez-Ruiz M, Jochym DB, Wikfeldt KT, Refson K, Fernandez-Alonso F. Mechanism of enhancement of ferroelectricity of croconic acid with temperature. Physical Chemistry Chemical Physics : Pccp. PMID 29131205 DOI: 10.1039/C7Cp06039D |
0.354 |
|
| 2017 |
Voneshen DJ, Walker HC, Refson K, Goff JP. Hopping Time Scales and the Phonon-Liquid Electron-Crystal Picture in Thermoelectric Copper Selenide. Physical Review Letters. 118: 145901. PMID 28430482 DOI: 10.1103/Physrevlett.118.145901 |
0.366 |
|
| 2017 |
He M, Winkler B, Bauer JD, Bayarjargal L, Ruiz-Fuertes J, Alencar I, Morgenroth W, Refson K, Milman V. Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookite-type MgTi2 O5 Journal of Alloys and Compounds. 699: 16-24. DOI: 10.1016/J.Jallcom.2016.12.217 |
0.342 |
|
| 2016 |
Hollins TW, Clark SJ, Refson K, Gidopoulos NI. A local Fock-exchange potential in Kohn-Sham equations. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 04LT01. PMID 27897132 DOI: 10.1088/1361-648X/29/4/04Lt01 |
0.313 |
|
| 2016 |
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... Refson K, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000 |
0.319 |
|
| 2016 |
Nguyen-Thanh T, Bosak A, Bauer JD, Luchitskaia R, Refson K, Milman V, Winkler B. Lattice dynamics and elasticity of SrCO3 Journal of Applied Crystallography. 49: 1982-1990. DOI: 10.1107/S1600576716014205 |
0.395 |
|
| 2015 |
Bennett EL, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA, Parker SF. Structure and spectroscopy of CuH prepared via borohydride reduction. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 71: 608-12. PMID 26634717 DOI: 10.1107/S2052520615015176 |
0.317 |
|
| 2015 |
Refson K, Parker SF. Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic-DFT. Chemistryopen. 4: 620-5. PMID 26491642 DOI: 10.1002/Open.201500069 |
0.352 |
|
| 2015 |
Abdulla M, Refson K, Friend RH, Haynes PD. A first-principles study of the vibrational properties of crystalline tetracene under pressure. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 375402. PMID 26328594 DOI: 10.1088/0953-8984/27/37/375402 |
0.384 |
|
| 2015 |
Gutmann MJ, Graziano G, Mukhopadhyay S, Refson K, von Zimmerman M. Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment. Journal of Applied Crystallography. 48: 1122-1129. PMID 26306090 DOI: 10.1107/S1600576715010912 |
0.378 |
|
| 2015 |
Mulliner AD, Aeberhard PC, Battle PD, David WI, Refson K. Diffusion in Li2O studied by non-equilibrium molecular dynamics for 873 < T/K < 1603. Physical Chemistry Chemical Physics : Pccp. PMID 26220674 DOI: 10.1039/C5Cp02628H |
0.318 |
|
| 2015 |
Wehinger B, Bosak A, Refson K, Mirone A, Chumakov A, Krisch M. Lattice dynamics of α-cristobalite and the Boson peak in silica glass. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 305401. PMID 26173206 DOI: 10.1088/0953-8984/27/30/305401 |
0.41 |
|
| 2015 |
Parkes MA, Refson K, d'Avezac M, Offer GJ, Brandon NP, Harrison NM. Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study. The Journal of Physical Chemistry. A. 119: 6412-20. PMID 25973648 DOI: 10.1021/Acs.Jpca.5B02031 |
0.35 |
|
| 2015 |
Ruiz-Fuertes J, Winkler B, Bernert T, Bayarjargal L, Morgenroth W, Koch-Müller M, Refson K, Milman V, Tamura N. Ferroelectric soft mode of polar ZnTiO3 investigated by Raman spectroscopy at high pressure Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.214110 |
0.358 |
|
| 2015 |
Porter DG, Cemal E, Voneshen DJ, Refson K, Gutmann MJ, Bombardi A, Boothroyd AT, Krzton-Maziopa A, Pomjakushina E, Conder K, Goff JP. Two-dimensional Cs-vacancy superstructure in iron-based superconductor Cs0.8Fe1.6Se2 Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.144114 |
0.317 |
|
| 2015 |
Nicholls R, Hage FS, Yates J, McCulloch D, Kepaptsoglou DM, Lovejoy TC, Dellby N, Krivanek OL, Refson K, Ramasse QM. Vibrational phonon spectroscopy of boron nitride polymorphs: a comparison between theory and experiment Microscopy and Microanalysis. 21: 1469-1470. DOI: 10.1017/S1431927615008120 |
0.331 |
|
| 2014 |
Albers PW, Glenneberg J, Refson K, Parker SF. Inelastic incoherent neutron scattering study of the molecular properties of pure hydrogen peroxide and its water mixtures of different concentration. The Journal of Chemical Physics. 140: 164504. PMID 24784284 DOI: 10.1063/1.4871742 |
0.329 |
|
| 2014 |
Wehinger B, Bosak A, Piccolboni G, Refson K, Chernyshov D, Ivanov A, Rumiantsev A, Krisch M. Diffuse scattering in metallic tin polymorphs. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 115401. PMID 24589468 DOI: 10.1088/0953-8984/26/11/115401 |
0.357 |
|
| 2014 |
Hasnip PJ, Refson K, Probert MI, Yates JR, Clark SJ, Pickard CJ. Density functional theory in the solid state. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 372: 20130270. PMID 24516184 DOI: 10.1098/Rsta.2013.0270 |
0.373 |
|
| 2014 |
Chumakov AI, Monaco G, Fontana A, Bosak A, Hermann RP, Bessas D, Wehinger B, Crichton WA, Krisch M, Rüffer R, Baldi G, Carini G, Carini G, D'Angelo G, Gilioli E, ... ... Refson K, et al. Role of disorder in the thermodynamics and atomic dynamics of glasses. Physical Review Letters. 112: 025502. PMID 24484025 DOI: 10.1103/Physrevlett.112.025502 |
0.518 |
|
| 2014 |
Fang H, Dove MT, Refson K. Ag–Ag dispersive interaction and physical properties ofAg3Co(CN)6 Physical Review B. 90. DOI: 10.1103/Physrevb.90.054302 |
0.527 |
|
| 2014 |
Rimmer LHN, Dove MT, Winkler B, Wilson DJ, Refson K, Goodwin AL. Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2 O Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.214115 |
0.528 |
|
| 2013 |
Voneshen DJ, Refson K, Borissenko E, Krisch M, Bosak A, Piovano A, Cemal E, Enderle M, Gutmann MJ, Hoesch M, Roger M, Gannon L, Boothroyd AT, Uthayakumar S, Porter DG, et al. Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate. Nature Materials. 12: 1028-32. PMID 23975057 DOI: 10.1038/Nmat3739 |
0.342 |
|
| 2013 |
Gutmann MJ, Refson K, Zimmermann MV, Swainson IP, Dabkowski A, Dabkowska H. Room temperature single-crystal diffuse scattering and ab initio lattice dynamics in CaTiSiO5. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 315402. PMID 23838291 DOI: 10.1088/0953-8984/25/31/315402 |
0.419 |
|
| 2013 |
Baldi G, Zanatta M, Gilioli E, Milman V, Refson K, Wehinger B, Winkler B, Fontana A, Monaco G. Emergence of crystal-like atomic dynamics in glasses at the nanometer scale. Physical Review Letters. 110: 185503. PMID 23683216 DOI: 10.1103/Physrevlett.110.185503 |
0.402 |
|
| 2013 |
Aeberhard PC, Refson K, David WI. Molecular dynamics investigation of the disordered crystal structure of hexagonal LiBH4. Physical Chemistry Chemical Physics : Pccp. 15: 8081-7. PMID 23403780 DOI: 10.1039/C3Cp44520H |
0.378 |
|
| 2013 |
Fernandez-Alonso F, Gutmann MJ, Mukhopadhyay S, Jochym DB, Refson K, Jura M, Krzystyniak M, Jiménez-Ruiz M, Wagner A. Hydrogen Bonding in the Organic Ferroelectric Croconic Acid: Insights from Experiment and First-principles Modelling Journal of the Physical Society of Japan. 82. DOI: 10.7566/Jpsjs.82Sa.Sa001 |
0.368 |
|
| 2013 |
Gutmann MJ, Refson K, Zimmermann MV, Swainson IP, Dabkowski A, Dabkowska H. Room temperature single-crystal diffuse scattering and ab initio lattice dynamics in CaTiSiO5 Journal of Physics Condensed Matter. 25. DOI: 10.1088/0953-8984/25/31/315402 |
0.311 |
|
| 2013 |
Vinograd VL, Brandt F, Rozov K, Klinkenberg M, Refson K, Winkler B, Bosbach D. Solid–aqueous equilibrium in the BaSO4–RaSO4–H2O system: First-principles calculations and a thermodynamic assessment Geochimica Et Cosmochimica Acta. 122: 398-417. DOI: 10.1016/J.Gca.2013.08.028 |
0.332 |
|
| 2013 |
Kwon KD, Refson K, Sposito G. Understanding the trends in transition metal sorption by vacancy sites in birnessite Geochimica Et Cosmochimica Acta. 101: 222-232. DOI: 10.1016/J.Gca.2012.08.038 |
0.314 |
|
| 2013 |
Mukhopadhyay S, Gutmann MJ, Jura M, Jochym DB, Jimenez-Ruiz M, Sturniolo S, Refson K, Fernandez-Alonso F. Ferroelectric behaviour in solid croconic acid using neutron scattering and first-principles density functional theory Chemical Physics. 427: 95-100. DOI: 10.1016/J.Chemphys.2013.10.008 |
0.414 |
|
| 2013 |
Gremaud R, Züttel A, Borgschulte A, Ramirez-Cuesta AJ, Refson K, Colognesi D. Origin of the large anharmonicity in the phonon modes of LiBH4 Chemical Physics. 427: 22-29. DOI: 10.1016/J.Chemphys.2013.10.001 |
0.42 |
|
| 2012 |
Parker SF, Refson K, Bennett RD, Best J, Mel'nikov MY, Weinstein JA. Assignment of metal-ligand modes in Pt(II) diimine complexes relevant to solar energy conversion. Inorganic Chemistry. 51: 9748-56. PMID 22937801 DOI: 10.1021/Ic3011184 |
0.352 |
|
| 2012 |
Aeberhard PC, Williams SR, Evans DJ, Refson K, David WI. Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4. Physical Review Letters. 108: 095901. PMID 22463649 DOI: 10.1103/Physrevlett.108.095901 |
0.317 |
|
| 2012 |
Friedrich A, Winkler B, Refson K, Milman V. Experimental evidence for the structural models of Re2 Na nd Re2C from micro-Raman spectroscopy Physical Review B. 86. DOI: 10.1103/Physrevb.86.014114 |
0.389 |
|
| 2012 |
Hollins TW, Clark SJ, Refson K, Gidopoulos NI. Optimized effective potential using the Hylleraas variational method Physical Review B. 85: 235126. DOI: 10.1103/Physrevb.85.235126 |
0.349 |
|
| 2011 |
Ryan KR, Ramirez-Cuesta AJ, Refson K, Jones MO, Edwards PP, David WI. A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane. Physical Chemistry Chemical Physics : Pccp. 13: 12249-53. PMID 21637868 DOI: 10.1039/C1Cp20587K |
0.379 |
|
| 2011 |
Parker SF, Bennington SM, Taylor JW, Herman H, Silverwood I, Albers P, Refson K. Complete assignment of the vibrational modes of C60 by inelastic neutron scattering spectroscopy and periodic-DFT. Physical Chemistry Chemical Physics : Pccp. 13: 7789-804. PMID 21442090 DOI: 10.1039/C0Cp02956D |
0.389 |
|
| 2011 |
Parker SF, Refson K, Bewley RI, Dent G. Assignment of the vibrational spectra of lithium hydroxide monohydrate, LiOH·H2O. The Journal of Chemical Physics. 134: 084503. PMID 21361547 DOI: 10.1063/1.3553812 |
0.382 |
|
| 2011 |
Winkler B, Haussühl E, Bauer JD, Schröder F, Refson K, Milman V, Hennion B, Bossak A, Krisch M. Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements. Dalton Transactions. 40: 1737-1742. PMID 21258673 DOI: 10.1039/C0Dt01302A |
0.403 |
|
| 2011 |
Gutmann MJ, Refson K, Zimmermann MV, Stock CKD, Swainson IP, Dabkowska HA, Dabkowski A. Ab initio lattice dynamics and thermal diffuse scattering in CaTiSiO5 Acta Crystallographica Section A. 67: 417-418. DOI: 10.1107/S0108767311089513 |
0.33 |
|
| 2011 |
Aeberhard PC, Refson K, Edwards PP, David WIF. High-pressure crystal structure prediction of calcium borohydride using density functional theory Physical Review B. 83. DOI: 10.1103/Physrevb.83.174102 |
0.311 |
|
| 2011 |
Borgschulte A, Gremaud R, Züttel A, Martelli P, Remhof A, Ramírez-Cuesta AJ, Refson K, Bardaji EG, Lohstroh W, Fichtner M, Hagemann H, Ernst M. Experimental evidence of librational vibrations determining the stability of calcium borohydride Physical Review B. 83: 24102. DOI: 10.1103/Physrevb.83.024102 |
0.38 |
|
| 2011 |
Juan-Farfán RES, Bayarjargal L, Winkler B, Haussühl E, Avalos-Borja M, Refson K, Milman V. Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory Physics and Chemistry of Minerals. 38: 693-700. DOI: 10.1007/S00269-011-0442-3 |
0.405 |
|
| 2010 |
Wiehl L, Friedrich A, Haussühl E, Morgenroth W, Grzechnik A, Friese K, Winkler B, Refson K, Milman V. Structural compression and vibrational properties of Bi12SiO20 sillenite from experiment and theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 505401. PMID 21406796 DOI: 10.1088/0953-8984/22/50/505401 |
0.354 |
|
| 2010 |
Friedrich A, Winkler B, Bayarjargal L, Morgenroth W, Juarez-Arellano EA, Milman V, Refson K, Kunz M, Chen K. Novel rhenium nitrides. Physical Review Letters. 105: 085504. PMID 20868112 DOI: 10.1103/Physrevlett.105.085504 |
0.32 |
|
| 2010 |
Friedrich A, Winkler B, Refson K, Milman V. Vibrational properties ofRe3Nfrom experiment and theory Physical Review B. 82. DOI: 10.1103/Physrevb.82.224106 |
0.319 |
|
| 2010 |
Mitev PD, Hermansson K, Montanari B, Refson K. Soft modes in strained and unstrained rutile TiO2 Physical Review B. 81: 134303. DOI: 10.1103/Physrevb.81.134303 |
0.335 |
|
| 2010 |
Spagnoli D, Refson K, Wright K, Gale JD. Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.094106 |
0.349 |
|
| 2010 |
Parker SF, Refson K, Hannon AC, Barney ER, Robertson SJ, Albers P. Characterization of hydrous palladium oxide: Implications for low-temperature carbon monoxide oxidation Journal of Physical Chemistry C. 114: 14164-14172. DOI: 10.1021/Jp103847D |
0.301 |
|
| 2010 |
Milman V, Refson K, Clark SJ, Pickard CJ, Yates JR, Gao S-, Hasnip PJ, Probert MIJ, Perlov A, Segall MD. Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation Journal of Molecular Structure-Theochem. 954: 22-35. DOI: 10.1016/J.Theochem.2009.12.040 |
0.362 |
|
| 2010 |
Peña J, Kwon KD, Refson K, Bargar JR, Sposito G. Mechanisms of nickel sorption by a bacteriogenic birnessite Geochimica Et Cosmochimica Acta. 74: 3076-3089. DOI: 10.1016/J.Gca.2010.02.035 |
0.311 |
|
| 2009 |
Milman V, Perlov A, Refson K, Clark SJ, Gavartin J, Winkler B. Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 485404. PMID 21832518 DOI: 10.1088/0953-8984/21/48/485404 |
0.376 |
|
| 2009 |
Bosak A, Hoesch M, Krisch M, Chernyshov D, Pattison P, Schulze-Briese C, Winkler B, Milman V, Refson K, Antonangeli D, Farber D. 3D imaging of the Fermi surface by thermal diffuse scattering Physical Review Letters. 103. DOI: 10.1103/Physrevlett.103.076403 |
0.333 |
|
| 2009 |
Gremaud R, Łodziana Z, Hug P, Willenberg B, Racu AM, Schoenes J, Ramirez-Cuesta AJ, Clark SJ, Refson K, Züttel A, Borgschulte A. Evidence for hydrogen transport in deuterated LiBH4 from low-temperature Raman-scattering measurements and first-principles calculations Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.100301 |
0.335 |
|
| 2009 |
Bosak A, Fischer I, Krisch M, Brazhkin V, Dyuzheva T, Winkler B, Wilson D, Weidner D, Refson K, Milman V. Lattice dynamics of stishovite from powder inelastic X-ray scattering Geophysical Research Letters. 36. DOI: 10.1029/2009Gl040257 |
0.38 |
|
| 2009 |
Kwon KD, Refson K, Sposito G. On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite Geochimica Et Cosmochimica Acta. 73: 4142-4150. DOI: 10.1016/J.Gca.2009.04.031 |
0.309 |
|
| 2009 |
Kwon KD, Refson K, Sposito G. Zinc surface complexes on birnessite: A density functional theory study Geochimica Et Cosmochimica Acta. 73: 1273-1284. DOI: 10.1016/J.Gca.2008.11.033 |
0.312 |
|
| 2009 |
Parker SF, Refson K, Tavender SM, Albers P, Hannebauer B, Janik M, Müller A, Martens J, Watzke M, Shankland K, Leech C, Offermanns H. Vibrational spectroscopy of a compound with a CS7 ring Journal of Raman Spectroscopy. 40: 703-708. DOI: 10.1002/Jrs.2270 |
0.326 |
|
| 2008 |
Pellenq RJ, Marinelli F, Fuhr JD, Fernandez-Alonso F, Refson K. Strong physisorption site for H2 in K- and Li-doped porous carbons. The Journal of Chemical Physics. 129: 224701. PMID 19071933 DOI: 10.1063/1.3037211 |
0.334 |
|
| 2008 |
Winkler B, Friedrich A, Wilson DJ, Haussühl E, Krisch M, Bosak A, Refson K, Milman V. Dispersion Relation of an OH-Stretching Vibration from Inelastic X-Ray Scattering. Physical Review Letters. 101: 065501. PMID 18764470 DOI: 10.1103/Physrevlett.101.065501 |
0.352 |
|
| 2008 |
Kwon KD, Refson K, Sposito G. Defect-induced photoconductivity in layered manganese oxides: a density functional theory study. Physical Review Letters. 100: 146601. PMID 18518059 DOI: 10.1103/Physrevlett.100.146601 |
0.324 |
|
| 2008 |
Balan E, Refson K, Blanchard M, Delattre S, Lazzeri M, Ingrin J, Mauri F, Wright K, Winkler B. Theoretical infrared absorption coefficient of OH groups in minerals American Mineralogist. 93: 950-953. DOI: 10.2138/Am.2008.2889 |
0.365 |
|
| 2007 |
Balan E, Lazzeri M, Delattre S, Méheut M, Refson K, Winkler B. Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations Physics and Chemistry of Minerals. 34: 621-625. DOI: 10.1007/S00269-007-0176-4 |
0.373 |
|
| 2007 |
Friedrich A, Wilson DJ, Haussühl E, Winkler B, Morgenroth W, Refson K, Milman V. High-pressure properties of diaspore, AlO(OH) Physics and Chemistry of Minerals. 34: 145-157. DOI: 10.1007/S00269-006-0135-5 |
0.335 |
|
| 2006 |
Parker SF, Refson K, Williams KP, Braden DA, Hudson BS, Yvon K. Spectroscopic and ab initio characterization of the [ReH9]2- ion. Inorganic Chemistry. 45: 10951-7. PMID 17173454 DOI: 10.1021/Ic0611894 |
0.39 |
|
| 2006 |
Refson K, Tulip PR, Clark SJ. Variational density-functional perturbation theory for dielectrics and lattice dynamics. Physical Review B. 73: 155114. DOI: 10.1103/Physrevb.73.155114 |
0.407 |
|
| 2005 |
Adams MA, Refson K, Gabrys BJ. The high resolution inelastic neutron scattering spectrum of ammonium fluoride. Physical Chemistry Chemical Physics : Pccp. 7: 3685-92. PMID 16358015 DOI: 10.1039/B505543A |
0.376 |
|
| 2004 |
Kristensen R, Stipp SL, Refson K. Modeling steps and kinks on the surface of calcite. The Journal of Chemical Physics. 121: 8511-23. PMID 15511175 DOI: 10.1063/1.1775771 |
0.308 |
|
| 2004 |
Schmidt M, Ratcliff W, Radaelli PG, Refson K, Harrison NM, Cheong SW. Spin singlet formation in MgTi2O4: evidence of a helical dimerization pattern. Physical Review Letters. 92: 056402. PMID 14995323 DOI: 10.1103/Physrevlett.92.056402 |
0.343 |
|
| 2004 |
Hantsch U, Winkler B, Refson K, Milman V. Na3O(CN): Ab initiocalculations on a multidomain structure Physical Review B. 70: 174108. DOI: 10.1103/Physrevb.70.174108 |
0.34 |
|
| 2004 |
Mancera RL, Chalaris M, Refson K, Samios J. Molecular dynamics simulation of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO Physical Chemistry Chemical Physics. 6: 94-102. DOI: 10.1039/B308989D |
0.305 |
|
| 2004 |
Martínez JM, Merkling PJ, Pappalardo RR, Refson K, Marcos ES. A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion–water interaction potential Theoretical Chemistry Accounts. 111: 101-109. DOI: 10.1007/S00214-003-0511-X |
0.32 |
|
| 2003 |
Refson K, Park S, Sposito G. Ab Initio Computational Crystallography of 2:1 Clay Minerals: 1. Pyrophyllite-1Tc Journal of Physical Chemistry B. 107: 13376-13383. DOI: 10.1021/Jp0347670 |
0.324 |
|
| 2002 |
Guo G, Zhang Y, Refson K, Zhao Y. Viscosity and stress autocorrelation function in supercooled water: a molecular dynamics study Molecular Physics. 100: 2617-2627. DOI: 10.1080/00268970210133477 |
0.313 |
|
| 2001 |
Olijnyk H, Jephcoat AP, Refson K. On optical phonons and elasticity in the hcp transition metals Fe, Ru and Re at high pressure Epl. 53: 504-510. DOI: 10.1209/Epl/I2001-00181-4 |
0.3 |
|
| 2000 |
Kenny SD, McConnell JDC, Refson K. The ab initio study of the stability of low temperature Al/Si ordered albite, NaAlSi3O8 American Mineralogist. 85: 1681-1685. DOI: 10.2138/Am-2000-11-1211 |
0.309 |
|
| 2000 |
Refson K. Moldy: a portable molecular dynamics simulation program for serial and parallel computers Computer Physics Communications. 126: 310-329. DOI: 10.1016/S0010-4655(99)00496-8 |
0.316 |
|
| 1996 |
Brodholt J, Patel IA, Refson K. An ab initio study of the compressional behavior of forsterite American Mineralogist. 81: 257-260. DOI: 10.2138/Am-1996-1-233 |
0.34 |
|
| 1991 |
Skipper NT, Refson K, McConnell JDC. Computer simulation of interlayer water in 2:1 clays Journal of Chemical Physics. 94: 7434-7445. DOI: 10.1063/1.460175 |
0.305 |
|
| 1991 |
Refson K, Pawley GS. Correlations in the plastic crystal phase of n-butane Computer Physics Communications. 62: 279-288. DOI: 10.1016/0010-4655(91)90100-Y |
0.343 |
|
| 1990 |
Skipper NT, Soper AK, McConnell JDC, Refson K. The structure of interlayer water in a hydrated 2:1 clay Chemical Physics Letters. 166: 141-145. DOI: 10.1016/0009-2614(90)87267-U |
0.318 |
|
| 1989 |
Skipper NT, Refson K, McConnell JDC. Computer Calculation Of Water-Clay Interactions Using Atomic Pair Potentials Clay Minerals. 24: 411-425. DOI: 10.1180/Claymin.1989.024.2.16 |
0.325 |
|
| 1987 |
Pawley GS, Refson K. Refinement of the orientational distribution function in plastic n-butane guided by computer simulations Acta Crystallographica Section A. 43: 727-731. DOI: 10.1107/S0108767387098659 |
0.313 |
|
| 1987 |
Refson K, Pawley GS. Molecular dynamics studies of the condensed phases of n-butane and their transitions Molecular Physics. 61: 693-709. DOI: 10.1080/00268978700101391 |
0.351 |
|
| 1987 |
Refson K, Lie GC, Clementi E. The effect of molecular vibrations on calculated second virial coefficients The Journal of Chemical Physics. 87: 3634-3638. DOI: 10.1063/1.452959 |
0.34 |
|
| 1985 |
Pawley G, Brass A, Dove M, Refson K. Molecular dynamics simulations on a parallel computer plastic crystals and related systems Journal De Chimie Physique. 82: 249-257. DOI: 10.1051/jcp/1985820249 |
0.428 |
|
| 1985 |
Refson K. Molecular dynamics simulation of solid n-butane Physica B-Condensed Matter. 131: 256-266. DOI: 10.1016/0378-4363(85)90158-5 |
0.346 |
|
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