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Number of items: 102.

A

Agarwal, Nishtha, Thomas, Liam, Nasrallah, Ali, Sainna, Mala A., Freakley, Simon J., Edwards, Jennifer K.

, Catlow, C. Richard A., Hutchings, Graham J.

, Taylor, Stuart H.

and Willock, David J.

2021. The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study. Catalysis Today 381 , pp. 76-85. 10.1016/j.cattod.2020.09.001

Agarwal, Shagun, Saincher, Shaswat, Venkatachalam, Sriram, Yan, Shiqiang, Xie, Zhihua

, Schlurmann, Torsten, Ma, Qingwei, Yang, Xiaotong, Wan, Decheng, Gong, Jiaye, Li, Yunbo, Li, Yanyan, Lu, Jinshu, Sun, Hanbing, Liu, Yan, Zou, Beilei, Chen, Shuling, Lu, Jing, Lin, Jianguo, Hong, Sa Young, Ha, Yoon-Jin, Kim, Kyong-Hwan, Cho, Seok-Kyu, Park, Dong-Min, Sithik, Aliyar, Bouscasse, Benjamin, Ducrozet, Guillaume and Ferrant, Pierre 2021. A comparative study on the nonlinear interaction between a focusing wave and cylinder using state-of-the-art solvers: part B. International Journal of Offshore and Polar Engineering 31 (1) , pp. 11-18. 10.17736/ijope.2021.jc832

Ai, Congfang, Ma, Yuxiang, Ding, Weiye, Xie, Zhihua

and Dong, Guohai 2021. An efficient three-dimensional non-hydrostatic model for undular bores in open channels. Physics of Fluids 33 (12) , 127111. 10.1063/5.0073241

Ai, Congfang, Ma, Yuxiang, Yuan, Changfu, Xie, Zhihua

and Dong, Guohai 2021. A three-dimensional non-hydrostatic model for tsunami waves generated by submarine landslides. Applied Mathematical Modelling 96 , pp. 1-19. 10.1016/j.apm.2021.02.014

Al Rahal, Okba, Williams, P. Andrew, Hughes, Colan E., Kariuki, Benson M.

and Harris, Kenneth D. M.

2021. Structure determination of multicomponent crystalline phases of (S)-Ibuprofen and l-Proline from powder x-ray diffraction data, augmented by complementary experimental and computational techniques. Crystal Growth and Design 21 (4) , pp. 2498-2507. 10.1021/acs.cgd.1c00160

Alvarez-Jarreta, Jorge, Rodrigues, Patricia R.S., Fahy, Eoin, O'Connor, Anne

, Price, Anna, Gaud, Caroline, Andrews, Simon, Benton, Paul, Siuzdak, Gary, Hawksworth, Jade I., Valdivia-Garcia, Maria, Allen, Stuart M.

, O'Donnell, Valerie B.

and Valencia, Alfonso 2021. LipidFinder 2.0: advanced informatics pipeline for lipidomics discovery applications. Bioinformatics 37 (10) , pp. 1478-1479. 10.1093/bioinformatics/btaa856

Ashritha, M.G., Rondiya, Sachin R., Cross, Russell W., Dzade, Nelson Y.

, Dhole, S.D., Hareesh, K. and Sunitha, D.V. 2021. Experimental and computational studies of sonochemical assisted anchoring of carbon quantum dots on reduced graphene oxide sheets towards the photocatalytic activity. Applied Surface Science 545 , 148962. 10.1016/j.apsusc.2021.148962

B

Bade, Bharat R., Rondiya, Sachin R., Jadhav, Yogesh A., Kamble, Mahesh M., Barma, Sunil V., Jathar, Sagar B., Nasane, Mamta P., Jadkar, Sandesh R., Funde, Adinath M. and Dzade, Nelson Y.

2021. Investigations of the structural, optoelectronic and band alignment properties of Cu2ZnSnS4 prepared by hot-injection method towards low-cost photovoltaic applications. Journal of Alloys and Compounds 854 , 157093. 10.1016/j.jallcom.2020.157093

Barlocco, Ilaria, Capelli, Sofia, Zanella, Elisa, Chen, Xiaowei, Delgado, Juan J., Roldan, Alberto, Dimitratos, Nikolaos and Villa, Alberto 2021. Synthesis of palladium-rhodium bimetallic nanoparticles for formic acid dehydrogenation. Journal of Energy Chemistry 52 , pp. 301-309. 10.1016/j.jechem.2020.04.031

Beall, Adam, Fagereng, Åke, Davies, J. Huw

, Garel, Fanny and Davies, D. Rhodri 2021. Influence of subduction zone dynamics on interface shear stress and potential relationship with seismogenic behavior. Geochemistry, Geophysics, Geosystems 22 (2) , e2020GC009267. 10.1029/2020GC009267

Bhorde, Ajinkya, Waykar, Ravindra, Rondiya, Sachin R., Nair, Shruthi, Lonkar, Ganesh, Funde, Adinath, Dzade, Nelson Y.

and Jadkar, Sandesh 2021. Structural, electronic, and optical properties of lead-free halide double perovskite Rb2AgBiI6: a combined experimental and DFT study. ES Materials & Manufacturing 12 , pp. 43-52. 10.30919/esmm5f1042

Bowden, Bethany, Davies-Jones, Josh A., Davies, Matthew

, Davies, Philip R.

, Morgan, David J.

, Sainna, Mala A. and Willock, David J.

2021. Investigating the effects of surface adsorbates on gold and palladium deposition on carbon. Topics in Catalysis 64 , pp. 1041-1051. 10.1007/s11244-021-01423-2

C

Campisi, Dario, Lamberts, Thanja, Dzade, Nelson Y.

, Martinazzo, Rocco, ten Kate, Inge Loes and Tielens, Alexander G. G. M. 2021. Interaction of aromatic molecules with forsterite: accuracy of the periodic DFT-D4 method. The Journal of Physical Chemistry A 125 (13) , pp. 2770-2781. 10.1021/acs.jpca.1c02326

Catlow, C. Richard A. 2021. Concluding remarks: Reaction mechanisms in catalysis: perspectives and prospects. Faraday Discussions 229 , pp. 502-513. 10.1039/D1FD00027F

Chauhan, Ratna, Shinde, Manish, Sethi, Yogesh, Waghadkar, Yogesh, Rondiya, Sachin R., Dzade, Nelson Y.

, Gosavi, Suresh and Muddassir, Mohd. 2021. Indium-doped ZnOas efficient photosensitive material for sunlight driven hydrogen generation and DSSC applications: integrated experimental and computational approach. Journal of Solid State Electrochemistry 25 (8-9) , pp. 2279-2292. 10.1007/s10008-021-04999-7

Cherkasov, Nikolay, Murzin, Dmitry Yu., Catlow, C. Richard A. and Chutia, Arunabhiram 2021. Selectivity of the Lindlar catalyst in alkyne semi-hydrogenation: a direct liquid-phase adsorption study. Catalysis Science & Technology 11 (18) , pp. 6205-6216. 10.1039/D1CY01016F

Chiaro, Jacopo, Kasanen, Henna H.E., Whalley, Thomas, Capasso, Cristian, Grönholm, Mikaela, Feola, Sara, Peltonen, Karita, Hamdan, Firas, Hernberg, Micaela, Mäkelä, Siru, Karhapää, Hanna, Brown, Paul E., Martins, Beatriz, Fusciello, Manlio, Ylösmäki, Erkko O., Greco, Dario, Kreutzman, Anna S., Mustjoki, Satu, Szomolay, Barbara

and Cerullo, Vincenzo 2021. Viral molecular mimicry influences the antitumor immune response in murine and human melanoma. Cancer Immunology Research 9 (8) , pp. 981-983. 10.1158/2326-6066.CIR-20-0814

Chikate, Parameshwar R., Sharma, Alfa, Rondiya, Sachin R., Cross, Russell W., Dzade, Nelson Y.

, Shirage, Parasharam M. and Devan, Rupesh S. 2021. Hierarchically interconnected ZnO nanowires for low-temperature-operated reducing gas sensors: experimental and DFT studies. New Journal of Chemistry 45 (3) , pp. 1404-1414. 10.1039/D0NJ05231K

Christou, Aristos, Xie, Zhihua

, Stoesser, Thorsten

and Ouro Barba, Pablo 2021. Propagation of a solitary wave over a finite submerged thin plate. Applied Ocean Research 106 10.1016/j.apor.2020.102425

Craco, L. and Leoni, S.

2021. Orbital-selective nature of the 3d electronic structure of the ThFeAsN superconductor. Physical Review B 103 (7) , 075110. 10.1103/PhysRevB.103.075110

Cross, Russell W., Rondiya, Sachin R. and Dzade, Nelson Y.

2021. First-principles DFT Insights into the adsorption of hydrazine on bimetallic β1-NiZn catalyst: implications for direct hydrazine fuel cells. Applied Surface Science 536 , 147648. 10.1016/j.apsusc.2020.147648

Cross, Russell W., Rondiya, Sachin R. and Dzade, Nelson Y.

2021. Theoretical Insights into the hydrogen evolution reaction on the Ni3N electrocatalyst. Catalysts 11 (6) , 716. 10.3390/catal11060716

D

Delarmelina, Maicon

, Deshmukh, Gunjan, Goguet, Alexandre, Catlow, C. Richard A. and Manyar, Haresh 2021. Role of sulfation of zirconia catalysts in vapor phase ketonization of acetic acid. Journal of Physical Chemistry C 125 (50) , pp. 27578-27595. 10.1021/acs.jpcc.1c06920

Di Santo, Giovanni, Miletic, Tanja, Schwendt, Mathias, Zhou, Yating, Kariuki, Benson M.

, Harris, Kenneth D. M.

, Floreano, Luca, Goldoni, Andrea, Puschnig, Peter, Petaccia, Luca and Bonifazi, Davide

2021. Orbital mapping of semiconducting perylenes on Cu(111). Journal of Physical Chemistry C 125 (44) , pp. 24477-24486. 10.1021/acs.jpcc.1c05575

Dzade, Nelson Y.

2021. First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber. Scientific Reports 11 (1) , 4755. 10.1038/s41598-021-84037-8

Dzade, Nelson Y.

and de Leeuw, Nora H.

2021. Activating the FeS (001) surface for CO2 adsorption and reduction through the formation of sulfur vacancies: a DFT-D3 study. Catalysts 11 (1) , 127. 10.3390/catal11010127

E

Ebdon, Tim, Allmark, Matthew J.

, O'Doherty, Daphne M., Mason-Jones, Allan

, O'Doherty, Tim

, Germain, Gregory and Gaurier, Benoit 2021. The impact of turbulence and turbine operating condition on the wakes of tidal turbines. Renewable Energy 165 (P2) , pp. 96-116. 10.1016/j.renene.2020.11.065

Escobar Steinvall, Simon, Stutz, Elias Z., Paul, Rajrupa, Zamani, Mahdi, Dzade, Nelson Y.

, Piazza, Valerio, Friedl, Martin, de Mestral, Virginie, Leran, Jean-Baptiste, Zamani, Reza R. and Fontcuberta i Morral, Anna 2021. Towards defect-free thin films of the earth-abundant absorber zinc phosphide by nanopatterning. Nanoscale Advances 3 10.1039/D0NA00841A

F

Fagereng, Å and Beall, A. 2021. Is complex fault zone behaviour a reflection of rheological heterogeneity? Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 379 (2193) , 20190421. 10.1098/rsta.2019.0421

Fang, Huihuang, Chen, Weikun, Wu, Lijie, Zhao, Pu, Roldan Martinez, Alberto

and Yuan, Youzhu 2021. Stable and antisintering tungsten carbides with controllable active phase for selective cleavage of aryl ether C-O bonds. ACS Applied Materials and Interfaces 13 (7) , pp. 8274-8284. 10.1021/acsami.0c19599

Farkas, Barbara and de Leeuw, Nora H.

2021. Effect of coverage on the magnetic properties of -COOH, -SH, and -NH2 ligand-protected cobalt nanoparticles. Nanoscale 13 (27) , pp. 11844-11855. 10.1039/D1NR01081F

Farkaš, Barbara, Terranova, Umberto and de Leeuw, Nora H.

2021. The mechanism underlying the functionalisation of cobalt nanoparticles by carboxylic acids: a first-principles computational study. Journal of Materials Chemistry B: Materials for biology and medicine 9 (24) , pp. 4915-4928. 10.1039/D0TB02928A

Faulkner, Christopher and de Leeuw, Nora H.

2021. Predicting the membrane permeability of fentanyl and its analogues by molecular dynamics simulations. Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry) 125 (30) , pp. 8443-8449. 10.1021/acs.jpcb.1c05438

Fitzgerald, Sophie A., Otaif, Haleema Y., Elgar, Christopher E., Sawicka, Natalia, Horton, Peter N., Coles, Simon J., Beames, Joseph M.

and Pope, Simon J. A.

2021. Polysubstituted ligand framework for color tuning phosphorescent iridium(III) complexes. Inorganic Chemistry 60 (20) , pp. 15467-15484. 10.1021/acs.inorgchem.1c02121

Freeley, Mark, Gwyther, Rebecca E. A., Jones, D. Dafydd

and Palma, Matteo 2021. DNA-directed assembly of carbon nanotube-protein hybrids. Biomolecules 11 (7) , 955. 10.3390/biom11070955

G

Gan, Min, Pan, Shunqi

, Chen, Yongping, Cheng, Chen, Pan, Haidong and Zhu, Xian 2021. Application of the machine learning LightGBM model to the prediction of the water levels of the lower Columbia River. Journal of Marine Science and Engineering 9 (5) , 496. 10.3390/jmse9050496

Guo, Bin, Ahmadian, Reza

and Falconer, Roger A.

2021. Refined hydro-environmental modelling for tidal energy generation: West Somerset Lagoon case study. Renewable Energy 179 , pp. 2104-2123. 10.1016/j.renene.2021.08.034

H

Hareesh, K., Rondiya, Sachin R., Dzade, Nelson Y.

, Dhole, S.D., Williams, Jim and Sergey, Samarin 2021. Polymer-wrapped reduced graphene oxide/nickel cobalt ferrite nanocomposites as tertiary hybrid supercapacitors: insights from experiment and simulation. Journal of Science: Advanced Materials and Devices 6 (2) , pp. 291-301. 10.1016/j.jsamd.2021.03.001

Humphreys, David, Sidorov, Kirill

, Jones, Andrew and Marshall, David 2021. An investigation of music analysis by the application of grammar-based compressors. Journal of New Music Research 50 (4) , pp. 312-341. 10.1080/09298215.2021.1978505

J

Jadhav, Chandradip D., Rondiya, Sachin R., Hambire, Reshma C., Baviskar, Devashri R., Deore, Avinash V., Cross, Russell W., Dzade, Nelson Y.

and Chavan, Padmakar G. 2021. Highly efficient field emission properties of vertically aligned 2D CuSe nanosheets: an experimental and theoretical investigation. Journal of Alloys and Compounds 875 , 159987. 10.1016/j.jallcom.2021.159987

Jalalabadi, Razieh, Stoesser, Thorsten, Ouro, Pablo

, Luo, Qianyu and Xie, Zhihua

2021. Free surface flow over square bars at different Reynolds numbers. Journal of Hydro-environment Research 36 , pp. 67-76. 10.1016/j.jher.2021.03.005

Jathar, Sagar B., Rondiya, Sachin R., Jadhav, Yogesh A., Nilegave, Dhanaraj S., Cross, Russell W., Barma, Sunil V., Nasane, Mamta P., Gaware, Shankar A., Bade, Bharat R., Jadkar, Sandesh R., Funde, Adinath M. and Dzade, Nelson Y.

2021. Ternary Cu2SnS3: synthesis, structure, photoelectrochemical activity, and heterojunction band offset and alignment. Chemistry of Materials 33 (6) , pp. 1983-1993. 10.1021/acs.chemmater.0c03223

Jia, Zhiyong, Rondiya, Sachin R., Cross, Russell W., Wang, Cheng, Dzade, Nelson Y.

and Zhang, Chuang 2021. Highly active methanol oxidation electrocatalyst based on 2D NiO porous nanosheets:a combined computational and experimental study. Electrochimica Acta 394 , 139143. 10.1016/j.electacta.2021.139143

Johnson, Rachel L., Blaber, Hayley G., Evans, Tomas, Worthy, Harley L., Pope, Jacob R.

and Jones, D. Dafydd

2021. Designed artificial protein heterodimers with coupled functions constructed using bio-orthogonal chemistry. Frontiers in Chemistry 9 , 733550. 10.3389/fchem.2021.733550

Juramy, Marie, Chèvre, Romain, Cerreia Vioglio, Paolo, Ziarelli, Fabio, Besson, Eric, Gastaldi, Stéphane, Viel, Stéphane, Thureau, Pierre, Harris, Kenneth D. M.

and Mollica, Giulia 2021. Monitoring crystallization processes in confined porous materials by dynamic nuclear polarization solid-state nuclear magnetic resonance. Journal of the American Chemical Society 143 (16) , pp. 6095-6103. 10.1021/jacs.0c12982

K

Kabalan, Lara, Kowalec, Igor, Catlow, C. Richard A. and Logsdail, Andrew J.

2021. A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces. Physical Chemistry Chemical Physics 23 (27) , pp. 14649-14661. 10.1039/D1CP01602D

Kennedy-Britten, Oliver, Al Shammari, Nadiyah and Platts, James A.

2021. Molecular dynamics simulations of copper binding to N-terminus mutants of amyloid-β. Journal of Biomolecular Structure and Dynamics 39 (6) , pp. 2003-2013. 10.1080/07391102.2020.1745692

King, Jonathan, Ahmadian, Reza

and Falconer, Roger A.

2021. Hydro-epidemiological modelling of bacterial transport and decay in nearshore coastal waters. Water Research 196 , 117049. 10.1016/j.watres.2021.117049

Kitchamsetti, Narasimharao, Ramteke, Mrunmay S., Rondiya, Sachin R., Mulani, Sameena R., Patil, Madhuri S., Cross, Russell W., Dzade, Nelson Y.

and Devan, Rupesh S. 2021. DFT and experimental investigations on the photocatalytic activities of NiO nanobelts for removal of organic pollutants. Journal of Alloys and Compounds 855 (P1) , 157337. 10.1016/j.jallcom.2020.157337

Knight, B. S., Davies, J. H.

and Capitanio, F. A. 2021. Timescales of successful and failed subduction: insights from numerical modelling. Geophysical Journal International 225 (1) , pp. 261-276. 10.1093/gji/ggaa410

L

Laassiri, Said, Zeinalipour-Yazdi, Constantinos D., Bion, Nicolas, Catlow, C. Richard A.

and Hargreaves, Justin S. J. 2021. Combination of theoretical and in situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis. Faraday Discussions 229 , pp. 281-296. 10.1039/C9FD00131J

Le, Vo Phuong Mai

, Meenagh, David

and Minford, Patrick

2021. State-dependent pricing turns money into a two-edged sword: a new role for monetary policy. Journal of International Money and Finance 119 , 102496. 10.1016/j.jimonfin.2021.102496

Lewis, Eloise C. and Dzade, Nelson Y.

2021. First-principles density functional theory characterisation of the adsorption complexes of H3AsO3 on cobalt ferrite (Fe2CoO4) surfaces. Minerals 11 (2) , 195. 10.3390/min11020195

Li, Jiangxia, Pan, Shunqi

, Chen, Yongping and Gan, Min 2021. The performance of the copulas in estimating the joint probability of extreme waves and surges along east coasts of the mainland China. Ocean Engineering 237 , 109581. 10.1016/j.oceaneng.2021.109581

Li, Qijie, Yokoi, Kensuke

, Zhihua, Xie, Omar, Syazana and Xue, Jingjiang 2021. A fifth-order high-resolution shock-capturing scheme based on modified weighted essentially non-oscillatory method and boundary variation diminishing framework for compressible flows and compressible two-phase flows. Physics of Fluids 33 (5) , 056104. 10.1063/5.0045635

Li, Simin, Ceccato, Marcel, Lu, Xiuyuan, Frank, Sara, Lock, Nina, Roldan, Alberto, Hu, Xin-Ming, Skrydstrup, Troels and Daasbjerg, Kim 2021. Incorporation of nickel single atoms into carbon paper as self-standing electrocatalyst for CO2 reduction. Journal of Materials Chemistry A: materials for energy and sustainability 9 , pp. 1583-1592. 10.1039/D0TA08433F

Liu, Biying, Xu, Shaojun, Zhang, Man, Li, Xin, Decarolis, Donato, Liu, Yuqian, Wang, Yuchen, Gibson, Emma K., Catlow, C. Richard A. and Yan, Kai 2021. Electrochemical upgrading of biomass-derived 5-hydroxymethylfurfural and furfural over oxygen vacancy-rich NiCoMn-layered double hydroxides nanosheets. Green Chemistry 23 (11) , pp. 4034-4043. 10.1039/D1GC00901J

Lloyd, Catherine

, Allmark, Matthew

, Ordonez -Sanchez, Stephanie, Martinez, Rodrigo, Johnstone, Cameron, Germain, Gregory, Gaurier, Benoit, Mason-Jones, Allan

and O'Doherty, Timothy

2021. Validation of the dynamic load characteristics on a Tidal Stream Turbine when subjected to wave and current interaction. Ocean Engineering 222 , 108360. 10.1016/j.oceaneng.2020.108360

Lu, Xiuyuan, Zhang, Jing, Chen, Wenkai and Roldan, Alberto

2021. Kinetic and mechanistic analysis of NH3 decomposition on Ru(0001), Ru(111) and Ir(111) surfaces. Nanoscale Advances 3 (6) , pp. 1624-1632. 10.1039/D1NA00015B

Lu, Lin, Zhou, Zhongbing, Qin, Jianmin, Song, Zhiwei, Xie, Zhihua

, Lou, Xiaofan and Li, Yucheng 2021. Three-dimensional viscous numerical simulations of focused waves on bottom-mounted multiple rigid circular cylinders. International Journal of Offshore and Polar Engineering 31 (1) , pp. 61-70. 10.17736/ijope.2021.jc822

Lu, Xiuyuan and Roldan, Alberto 2021. Are carbon-based materials good supports for the catalytic reforming of ammonia? Journal of Physical Chemistry C 125 (29) , pp. 15950-15958. 10.1021/acs.jpcc.1c03996

Lythgoe, Katrina A., Hall, Matthew, Ferretti, Luca, de Cesare, Mariateresa, MacIntyre-Cockett, George, Trebes, Amy, Andersson, Monique, Otecko, Newton, Wise, Emma L., Moore, Nathan, Lynch, Jessica, Kidd, Stephen, Cortes, Nicholas, Mori, Matilde, Williams, Rebecca, Vernet, Gabrielle, Justice, Anita, Green, Angie, Nicholls, Samuel M., Ansari, M. Azim, Abeler-Dörner, Lucie, Moore, Catrin E., Peto, Timothy E. A., Eyre, David W., Shaw, Robert, Simmonds, Peter, Buck, David, Todd, John A., Connor, Thomas R.

, Ashraf, Shirin, da Silva Filipe, Ana, Shepherd, James, Thomson, Emma C., Bonsall, David, Fraser, Christophe, Golubchik, Tanya, The COVID-19 Genomics UK (COG-UK) Consortium, Bresner, Catherine, Fuller, William, Guest, Martyn, Kitchen, Christine, Marchbank, Angela, Merrick, Ian, Munn, Robert, Price, Anna, Southgate, Joel and Workman, Trudy 2021. SARS-CoV-2 within-host diversity and transmission. Science 372 (6539) , eabg0821. 10.1126/science.abg0821

Lyu, Juyi, Le, Vo

, Meenagh, David

and Minford, Anthony

2021. Macroprudential regulation in the post-crisis era: has the pendulum swung too far? Journal of International Financial Markets, Institutions and Money 74 , 101381. 10.1016/j.intfin.2021.101381

M

Mala, Barbora, Murtagh, Laura E., Farrow, Charlotte M. A., Akien, Geoffrey R., Halcovich, Nathan R., Allinson, Sarah L., Platts, James A.

and Coogan, Michael P. 2021. Photochemical oxidation of Pt(IV)Me3(1,2-diimine) thiolates to luminescent Pt(IV) sulfinates. Inorganic Chemistry 60 (10) , pp. 7031-7143. 10.1021/acs.inorgchem.0c03553

Mali, Sawanta S., Patil, Jyoti V., Steele, Julian A., Rondiya, Sachin R., Dzade, Nelson Y.

and Hong, Chang Kook 2021. Implementing dopant-free hole-transporting layers and metal-incorporated CsPbI2Br for stable all-inorganic perovskite solar cells. ACS Energy Letters 6 , pp. 778-788. 10.1021/acsenergylett.0c02385

Mitchell, Claire E., Terranova, Umberto, Beale, Andrew M., Jones, Wilm, Morgan, David J.

, Meenakshisundaram, Sankar

and de Leeuw, Nora H.

2021. A surface oxidised Fe-S catalyst for the liquid phase hydrogenation of CO2. Catalysis Science & Technology 11 , pp. 779-784. 10.1039/D0CY01779E

Mitchell, Claire, Santos-Carballal, David, Beale, Andrew Michael, Jones, Wilm, Morgan, David John

, Meenakshisundaram, Sankar

and De Leeuw, Nora Henriette

2021. The role of surface oxidation and Fe-Ni synergy in Fe-Ni-S catalysts for CO2 hydrogenation. Faraday Discussions 230 , pp. 30-51. 10.1039/D0FD00137F

N

Nasane, Mamta P., Rondiya, Sachin R., Jadhav, Chandradip D., Rahane, Ganesh, Cross, Russell William, Jathar, Sagar, Jadhav, Yogesh, Barma, Sunil, Nilegave, Dhanraj, Jadkar, Vijaya, Rokade, Avinash, Funde, Adinath M, Chavan, Padmakar G., Hoye, Robert L Z, Dzade, Nelson Yaw

and Jadkar, Sandesh R 2021. An interlinked computational-experimental investigation into SnS nano-flakes for field emission application. New Journal of Chemistry 45 , pp. 11768-11779. 10.1039/D1NJ00902H

Nastase, Stefan A. F., Logsdail, Andrew J.

and Catlow, C. Richard A. 2021. QM/MM study of the reactivity of zeolite bound methoxy and carbene groups. Physical Chemistry Chemical Physics 23 (32) , pp. 17634-17644. 10.1039/D1CP02535J

Nastase, Stefan Adrian F., Catlow, C. Richard A. and Logsdail, Andrew J

2021. QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y. Physical Chemistry Chemical Physics 23 (3) , pp. 2088-2096. 10.1039/D0CP05392A

Noby, Nehad, Auhim, Husam Sabah, Winter, Samuel, Worthy, Harley L., Embaby, Amira M., Saeed, Hesham, Hussein, Ahmed, Pudney, Christopher R., Rizkallah, Pierre J.

, Wells, Stephen A. and Jones, D. Dafydd

2021. Structure and in silico simulations of a cold-active esterase reveals its prime cold-adaptation mechanism. Open Biology 11 (12) , 210182. 10.1098/rsob.210182

Nowicka, Ewa, Meenakshisundaram, Sankar

, Jenkins, Robert, Knight, David W., Willock, David J.

, Hutchings, Graham

, Francisco, Manuel and Taylor, Stuart H.

2021. Controlled reduction of aromaticity of alkylated polyaromatic compounds by selective oxidation using H2WO4, H3PO4 and H2O2: A route for upgrading heavy oil fractions. New Journal of Chemistry 45 (31) , pp. 13885-13892. 10.1039/D1NJ01986D

O

Ortmayer, Mary, Hardy, Florence J., Quesne, Matthew G., Fisher, Karl, Levy, Colin, Heyes, Derren J., Catlow, C. Richard A., de Visser, Sam P., Rigby, Stephen E. J., Hay, Sam and Green, Anthony P. 2021. A noncanonical tryptophan analogue reveals an active site hydrogen bond controlling ferryl reactivity in a heme peroxidase. JACS Au 1 (7) 10.1021/jacsau.1c00145

P

Panchal, Monik, Callison, June, Skukauskas, Vainius, Gianolio, Diego, Cibin, Giannantonio, York, Andrew P. E., Schuster, Manfred E., Hyde, Timothy I., Collier, Paul, Catlow, C. Richard A. and Gibson, Emma K. 2021. Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in gasoline particulate filters and the effect of the manufacturing process on the catalytic activity. Journal of Physics: Condensed Matter 33 (28) , 284001. 10.1088/1361-648X/abfe16

Pandit, Bidhan, Rondiya, Sachin R., Shegokar, Shyamal, Bommineedi, Lakshmana K., Cross, Russell William, Dzade, Nelson Yaw

and Sankapal, Babasaheb R. 2021. Reciprocated electrochemical and DFT investigations of iron selenide: mechanically bendable solid-state symmetric supercapacitor. Sustainable Energy & Fuels 5 (19) , pp. 5001-5012. 10.1039/D1SE00074H

Pandit, Bidhan, Rondiya, Sachin R., Dzade, Nelson Y.

, Shaikh, Shoyebmohamad F., Kumar, Nitish, Goda, Emad S., Al-Kahtani, Abdullah A., Mane, Rajaram S., Mathur, Sanjay and Salunkhe, Rahul R. 2021. High stability and long cycle life of rechargeable sodium-ion battery using manganese oxide cathode: a combined density functional theory (DFT) and experimental study. ACS Applied Materials and Interfaces 13 (9) , pp. 11433-11441. 10.1021/acsami.0c21081

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This list was generated on Fri Apr 19 17:05:01 2024 BST.