المؤلفون: Bauer S, Benner P, Bereau T, Blum V, Boley M, Carbogno C, Catlow CRA, Dehm G, Eibl S, Ernstorfer R, Fekete Á, Foppa L, Fratzl P, Freysoldt C, Gault B, Ghiringhelli LM, Giri SK, Gladyshev A, Goyal P, Hattrick-Simpers J, Kabalan L, Karpov P, Khorrami MS, Koch CT, Kokott S, Kosch T, Kowalec I, Kremer K, Leitherer A, Li Y, Liebscher CH, Logsdail AJ, Lu Z, Luong F, Marek A, Merz F, Mianroodi JR, Neugebauer J, Pei Z, Purcell TAR, Raabe D, Rampp M, Rossi M, Rost J, Saal J, Saalmann U, Sasidhar KN, Saxena A, Sbailò L, Scheidgen M, Schloz M, Schmidt DF, Teshuva S, Trunschke A, Wei Y, Weikum G, Xian RP, Yao Y, Yin J, Zhao M, Scheffler M

Relation: Science and Technology Facilities Council (2007- ); Hartree Centre (2012- ); http://purl.org/net/epubs/work/58514880

الاتاحة: http://purl.org/net/epubs/work/58514880

المؤلفون: Aprà, E, Bylaska, EJ, De Jong, WA, Govind, N, Kowalski, K, Straatsma, TP, Valiev, M, Van Dam, HJJ, Alexeev, Y, Anchell, J, Anisimov, V, Aquino, FW, Atta-Fynn, R, Autschbach, J, Bauman, NP, Becca, JC, Bernholdt, DE, Bhaskaran-Nair, K, Bogatko, S, Borowski, P, Boschen, J, Brabec, J, Bruner, A, Cauët, E, Chen, Y, Chuev, GN, Cramer, CJ, Daily, J, Deegan, MJO, Dunning, TH, Dupuis, M, Dyall, KG, Fann, GI, Fischer, SA, Fonari, A, Früchtl, H, Gagliardi, L, Garza, J, Gawande, N, Ghosh, S, Glaesemann, K, Götz, AW, Hammond, J, Helms, V, Hermes, ED, Hirao, K, Hirata, S, Jacquelin, M, Jensen, L, Johnson, BG, Jónsson, H, Kendall, RA, Klemm, M, Kobayashi, R, Konkov, V, Krishnamoorthy, S, Krishnan, M, Lin, Z, Lins, RD, Littlefield, RJ, Logsdail, AJ, Lopata, K, Ma, W, Marenich, AV, Martin Del Campo, J, Mejia-Rodriguez, D, Moore, JE, Mullin, JM, Nakajima, T, Nascimento, DR, Nichols, JA, Nichols, PJ, Nieplocha, J, Otero-De-La-Roza, A, Palmer, B, Panyala, A, Pirojsirikul, T, Peng, B, Peverati, R, Pittner, J, Pollack, L, Richard, RM, Sadayappan, P, Schatz, GC, Shelton, WA, Silverstein, DW, Smith, DMA, Soares, TA, Song, D, Swart, M, Taylor, HL, Thomas, GS, Tipparaju, V, Truhlar, DG, Tsemekhman, K, Van Voorhis, T, Vázquez-Mayagoitia, A, Verma, P, Villa, O, Vishnu, A

المصدر: Journal of Chemical Physics. 152(18)

مصطلحات موضوعية: physics.chem-ph, physics.comp-ph, Physical Sciences, Chemical Sciences, Engineering, Chemical Physics

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/21w7f5w7

المؤلفون: Guan J, Lu Y, Sen K, Abdul Nasir J, Desmoutier AW, Hou Q, Zhang X, Logsdail AJ, Dutta G, Beale AM, Strange RW, Yong C, Sherwood P, Senn HM, Catlow CRA, Keal TW, Sokol AA

Relation: urn:ISSN:1471-2962; Philos T Roy Soc A; http://purl.org/net/epubs/series/1181; Science and Technology Facilities Council (2007- ); Scientific Computing (2012- ); http://purl.org/net/epubs/work/54144842

الاتاحة: http://purl.org/net/epubs/work/54144842

المؤلفون: Lu Y, Sen K, Yong C, Gunn DSD, Purton JA, Guan J, Desmoutier A, Abdul Nasir J, Zhang X, Zhu L, Hou Q, Jackson-Masters J, Watts S, Hanson R, Thomas HN, Jayawardena O, Logsdail AJ, Woodley SM, Senn HM, Sherwood P, Catlow CRA, Sokol AA, Keal TW

Relation: urn:ISSN:1463-9076; Phys Chem Chem Phys; http://purl.org/net/epubs/series/1193; Science and Technology Facilities Council (2007- ); Scientific Computing (2012- ); http://purl.org/net/epubs/work/54093771

الاتاحة: http://purl.org/net/epubs/work/54093771

المؤلفون: Keal TW, Elena A, Sokol AA, Stoneham K, Probert MIJ, Cucinotta CS, Willock DJ, Logsdail AJ, Zen A, Hasnip PJ, Bush IJ, Watkins M, Alfe D, Skylaris C, Curchod BFE, Cai Q, Woodley SM

Relation: urn:ISSN:1521-9615; Comp Sci Eng; http://purl.org/net/epubs/series/1428; Science and Technology Facilities Council (2007- ); Scientific Computing (2012- ); http://purl.org/net/epubs/work/52464294; http://purl.org/net/epubs/manifestation/52464339/STFC-AAM-2022-006.pdf

الاتاحة: http://purl.org/net/epubs/work/52464294
http://purl.org/net/epubs/manifestation/52464339/STFC-AAM-2022-006.pdf

المؤلفون: Nastase, SAF, Logsdail, AJ, Catlow, CRA

المصدر: Physical Chemistry Chemical Physics , 23 pp. 17634-17644. (2021)

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10133382/1/d1cp02535j.pdf; https://discovery.ucl.ac.uk/id/eprint/10133382/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10133382/1/d1cp02535j.pdf
https://discovery.ucl.ac.uk/id/eprint/10133382/

المؤلفون: Kabalan, L, Kowalec, I, Catlow, CRA, Logsdail, AJ

المصدر: Physical Chemistry Chemical Physics , 23 pp. 14649-14661. (2021)

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10131146/1/d1cp01602d.pdf; https://discovery.ucl.ac.uk/id/eprint/10131146/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10131146/1/d1cp01602d.pdf
https://discovery.ucl.ac.uk/id/eprint/10131146/

المؤلفون: Sarma, PJ, Dowerah, D, Gour, NK, Logsdail, AJ, Catlow, CRA, Deka, RC

المصدر: Physical Chemistry Chemical Physics , 23 (1) pp. 204-210. (2021)

مصطلحات موضوعية: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, ELECTROCHEMICAL REDUCTION, CARBON-DIOXIDE, BASIS-SETS, PERFORMANCE, CHALLENGES, EFFICIENCY, METHANOL

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10127996/1/Tuning%20the%20transition%20barrier%20of%20H2%20dissociation%20in%20the%20hydrogenation%20of%20CO2%20to%20formic%20acid%20on%20Ti-doped%20Sn2O4%20clusters.pdf; https://discovery.ucl.ac.uk/id/eprint/10127996/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10127996/1/Tuning%20the%20transition%20barrier%20of%20H2%20dissociation%20in%20the%20hydrogenation%20of%20CO2%20to%20formic%20acid%20on%20Ti-doped%20Sn2O4%20clusters.pdf
https://discovery.ucl.ac.uk/id/eprint/10127996/

المؤلفون: Nastase, SAF, Catlow, CRA, Logsdail, AJ

المصدر: Physical Chemistry Chemical Physics (2020)

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10119826/1/d0cp05392a.pdf; https://discovery.ucl.ac.uk/id/eprint/10119826/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10119826/1/d0cp05392a.pdf
https://discovery.ucl.ac.uk/id/eprint/10119826/

المؤلفون: Nastase, SAF, Cnudde, P, Vanduyfhuys, L, De Wispelaere, K, Van Speybroeck, V, Catlow, CRA, Logsdail, AJ

المصدر: ACS Catalysis , 10 (15) pp. 8904-8915. (2020)

مصطلحات موضوعية: zeolite, acidity, methanol, methylation, methanol-to-hydrocarbons, metadynamics

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10117204/1/Mechanistic%20Insight%20into%20the%20Framework%20Methylation%20of%20H-ZSM-5%20for%20Varying%20Methanol%20Loadings%20and%20SiAl%20Ratios%20Using%20First-Prin.pdf; https://discovery.ucl.ac.uk/id/eprint/10117204/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10117204/1/Mechanistic%20Insight%20into%20the%20Framework%20Methylation%20of%20H-ZSM-5%20for%20Varying%20Methanol%20Loadings%20and%20SiAl%20Ratios%20Using%20First-Prin.pdf
https://discovery.ucl.ac.uk/id/eprint/10117204/

المؤلفون: Nastase, SAF, O'Malley, AJ, Catlow, CRA, Logsdail, AJ

المصدر: Physical Chemistry Chemical Physics , 21 (5) pp. 2639-2650. (2019)

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10071577/1/Catlow_Computational%20QM%20MM%20investigation%20of%20the%20adsorption%20of%20MTH%20active%20species%20in%20H-Y%20and%20H-ZSM-5%20%281%29.pdf; https://discovery.ucl.ac.uk/id/eprint/10071577/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10071577/1/Catlow_Computational%20QM%20MM%20investigation%20of%20the%20adsorption%20of%20MTH%20active%20species%20in%20H-Y%20and%20H-ZSM-5%20%281%29.pdf
https://discovery.ucl.ac.uk/id/eprint/10071577/

المؤلفون: Logsdail, AJ, Downing, CA, Keal, TW, Sherwood, P, Sokol, AA, Catlow, CRA

المصدر: Journal of Physical Chemistry C (2019) (In press).

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10065214/1/acs.jpcc.8b07846.pdf; https://discovery.ucl.ac.uk/id/eprint/10065214/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10065214/1/acs.jpcc.8b07846.pdf
https://discovery.ucl.ac.uk/id/eprint/10065214/

المؤلفون: Lu, Y, Farrow, MR, Fayon, P, Logsdail, AJ, Sokol, AA, Catlow, CRA, Sherwood, P, Keal, TW

المصدر: Journal of Chemical Theory and Computation (2018) (In press).

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10066543/1/acs.jctc.8b01036.pdf; https://discovery.ucl.ac.uk/id/eprint/10066543/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10066543/1/acs.jctc.8b01036.pdf
https://discovery.ucl.ac.uk/id/eprint/10066543/

المؤلفون: Gould, AL, Catlow, CRA, Logsdail, AJ

المصدر: European Physical Journal B , 91 (2) (2018)

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10064897/1/Gould2018_Article_ComputationalInvestigationOfCO.pdf; https://discovery.ucl.ac.uk/id/eprint/10064897/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10064897/1/Gould2018_Article_ComputationalInvestigationOfCO.pdf
https://discovery.ucl.ac.uk/id/eprint/10064897/

المؤلفون: Buckeridge, J, Catlow, CRA, Farrow, MR, Logsdail, AJ, Scanlon, DO, Keal, TW, Sherwood, P, Woodley, SM, Sokol, AA, Walsh, A

المصدر: Physical Review Materials , 2 (5) , Article 054604. (2018)

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10053088/1/PhysRevMaterials.2.054604.pdf; https://discovery.ucl.ac.uk/id/eprint/10053088/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10053088/1/PhysRevMaterials.2.054604.pdf
https://discovery.ucl.ac.uk/id/eprint/10053088/

المؤلفون: Logsdail, AJ, Downing, CA, Catlow, CRA, Sokol, AA

المصدر: Chemical Physics Letters , 690 pp. 47-53. (2017)

مصطلحات موضوعية: Manganese oxide, MnO, Antiferromagnetism, Density functional theory, DFT, Coupling constants, J1,2, Néel temperature, Curie constant, Curie–Weiss temperature

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/10038740/1/1-s2.0-S0009261417309612-main.pdf; https://discovery.ucl.ac.uk/id/eprint/10038740/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/10038740/1/1-s2.0-S0009261417309612-main.pdf
https://discovery.ucl.ac.uk/id/eprint/10038740/

المؤلفون: Gould, AL, Rossi, K, Catlow, CRA, Baletto, F, Logsdail, AJ

المصدر: JOURNAL OF PHYSICAL CHEMISTRY LETTERS , 7 (21) pp. 4414-4419. (2016)

مصطلحات موضوعية: Science & Technology, Physical Sciences, Technology, Chemistry, Physical, Nanoscience & Nanotechnology, Materials Science, Multidisciplinary, Physics, Atomic, Molecular & Chemical, Science & Technology - Other Topics, NANOCLUSTERS, SIZE, NANOALLOYS, OXIDATION, CLUSTERS, MOTIFS, STABILITY, CATALYSTS, ATOM

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/1542203/1/acs%252Ejpclett%252E6b02181.pdf; https://discovery.ucl.ac.uk/id/eprint/1542203/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/1542203/1/acs%252Ejpclett%252E6b02181.pdf
https://discovery.ucl.ac.uk/id/eprint/1542203/

المؤلفون: Logsdail, AJ, Downing, CA, Keal, TW, Sherwood, P, Sokol, AA, Catlow, CRA

المصدر: Physical Chemistry Chemical Physics , 18 (41) pp. 28648-28660. (2016)

مصطلحات موضوعية: science & technology, physical sciences, chemistry, physical, physics, atomic, molecular & chemical, ab-initio calculations, oxide surfaces, oxygen vacancy, electronic-structure, MGO(100) surface, solid-solutions, density, QM/MM, CO2, transition

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/1531020/1/c6cp04622c.pdf; https://discovery.ucl.ac.uk/id/eprint/1531020/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/1531020/1/c6cp04622c.pdf
https://discovery.ucl.ac.uk/id/eprint/1531020/

المؤلفون: O'Malley, AJ, Logsdail, AJ, Sokol, AA, Catlow, CR

المصدر: Faraday Discussions , 188 pp. 235-255. (2016)

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/1494188/1/Catlow_c6fd00010j.pdf; https://discovery.ucl.ac.uk/id/eprint/1494188/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/1494188/1/Catlow_c6fd00010j.pdf
https://discovery.ucl.ac.uk/id/eprint/1494188/

المؤلفون: Gould, AL, Kadkhodazadeh, S, Wagner, JB, Catlow, CRA, Logsdail, AJ, Di Vece, M

المصدر: Journal of Physical Chemistry C , 119 (41) pp. 23767-23773. (2015)

وصف الملف: text

Relation: https://discovery.ucl.ac.uk/id/eprint/1473270/1/acs.jpcc.5b07324.pdf; https://discovery.ucl.ac.uk/id/eprint/1473270/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/1473270/1/acs.jpcc.5b07324.pdf
https://discovery.ucl.ac.uk/id/eprint/1473270/