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Article
Abacha, Yabalu Z;
Forkuo, Arnold Donkor;
Gbedema, Stephen Y;
Mittal, Nimisha;
Ottilie, Sabine;
Rocamora, Frances;
Winzeler, Elizabeth A;
... Wright, Colin W; + view all
(2022)
Semi-Synthetic Analogues of Cryptolepine as a Potential Source of Sustainable Drugs for the Treatment of Malaria, Human African Trypanosomiasis, and Cancer.
Frontiers in Pharmacology
, 13
, Article 875647. 10.3389/fphar.2022.875647.
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Abdul Nasir, Jamal;
Guan, Jingcheng;
Keal, Thomas W;
Desmoutier, Alec W;
Lu, You;
Beale, Andrew M;
Catlow, C Richard A;
(2022)
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite.
Journal of the American Chemical Society
10.1021/jacs.2c09823.
(In press).
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Acosta-Gutiérrez, Silvia;
Matias, Diana;
Avila-Olias, Milagros;
Gouveia, Virginia M;
Scarpa, Edoardo;
Forth, Joe;
Contini, Claudia;
... Battaglia, Giuseppe; + view all
(2022)
A Multiscale Study of Phosphorylcholine Driven Cellular Phenotypic Targeting.
ACS Central Science
10.1021/acscentsci.2c00146.
(In press).
|
Ahmadi, Delaram;
Thompson, Katherine C;
Garcia Sakai, Victoria;
Schweins, Ralf;
Moulin, Martine;
Haertlein, Michael;
Strohmeier, Gernot A;
... Foglia, Fabrizia; + view all
(2022)
Nanoscale Structure and Dynamics of Model Membrane Lipid Raft Systems, Studied by Neutron Scattering Methods.
Frontiers in Physics
, 10
, Article 864746. 10.3389/fphy.2022.864746.
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Ahmed, Nehaal;
Spears, Richard J;
Sheppard, Tom D;
Chudasama, Vijay;
(2022)
Functionalisation of ethereal-based saturated heterocycles with concomitant aerobic C–H activation and C–C bond formation.
Chemical Science
10.1039/d2sc01626e.
(In press).
|
Anderson, SL;
Boyd, PG;
Gładysiak, A;
Nguyen, TN;
Palgrave, RG;
Kubicki, D;
Emsley, L;
... Stylianou, KC; + view all
(2022)
Reply to “Inconsistencies in the specific nucleobase pairing motif prone to photodimerization in a MOF nanoreactor”.
Nature Communications
, 13
, Article 4486. 10.1038/s41467-022-30193-y.
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Antonelli, Tommaso;
Rahim, Warda;
Watson, Matthew D;
Rajan, Akhil;
Clark, Oliver J;
Danilenko, Alisa;
Underwood, Kaycee;
... King, Phil DC; + view all
(2022)
Orbital-selective band hybridisation at the charge density wave transition in monolayer TiTe2.
npj Quantum Materials
, 7
, Article 98. 10.1038/s41535-022-00508-9.
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Armenta Butt, Sam;
Price, Stephen;
(2022)
Bimolecular reactions of CH2CN2+ with Ar, N2 and CO: reactivity and dynamics.
Physical Chemistry Chemical Physics
10.1039/d2cp01523d.
(In press).
|
Armenta Butt, Sam;
Price, Stephen D;
(2022)
Bimolecular reactions of S2+ with Ar, H2 and N2: reactivity and dynamics.
Physical Chemistry Chemical Physics
10.1039/d1cp05397c.
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Ashton, Thomas E;
Baker, Peter J;
Shakespeare, Yiana S;
Commandeur, Daniel;
Darr, Jawwad A;
(2022)
Phase Evolution and Li Diffusion in LATP Solid-State Electrolyte Synthesized via a Direct Heat-Cycling Method.
Advanced Energy and Sustainability Research
, Article 2200017. 10.1002/aesr.202200017.
(In press).
|
Bahou, Calise;
Chudasama, Vijay;
(2022)
The use of bromopyridazinedione derivatives in chemical biology.
Organic & Biomolecular Chemistry
10.1039/d2ob00310d.
(In press).
|
Bai, Yang;
Li, Chao;
Liu, Lunjie;
Yamaguchi, Yuichi;
Bahri, Mounib;
Yang, Haofan;
Gardner, Adrian;
... Sprick, Reiner Sebastian; + view all
(2022)
Photocatalytic overall water splitting under visible light enabled by a particulate conjugated polymer loaded with iridium.
Angewandte Chemie International Edition
, 61
(26)
, Article e202201299. 10.1002/anie.202201299.
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Bakewell, Clare;
Hobson, Katie;
Carmalt, Claire J;
(2022)
Exploring Equilibria between Aluminium(I) and Aluminium(III): The Formation of Dihydroalanes, Masked Dialumenes and Aluminium(I) Species.
Angewandte Chemie International Edition
, Article e202205901. 10.1002/anie.202205901.
(In press).
|
Balliou, A;
Papadimitropoulos, G;
Regoutz, A;
Davazoglou, D;
Kouvatsos, DN;
(2022)
Low-Cost, High-Gain MoS2 FETs from Amorphous Low-Mobility Film Precursors.
ACS Applied Electronic Materials
, 4
(3)
pp. 1175-1185.
10.1021/acsaelm.1c01253.
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Baud, Damien;
Tappertzhofen, Nadine;
Moody, Thomas S;
Ward, John M;
Hailes, Helen C;
(2022)
Stereoselective Transaminase-Mediated Synthesis of Serotonin and Melatonin Receptor Agonists.
Advanced Synthesis & Catalysis
10.1002/adsc.202200146.
(In press).
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Bertram, Lauren;
Roberts, Samuel J;
Powner, Matthew W;
Szabla, Rafał;
(2022)
Photochemistry of 2-thiooxazole: a plausible prebiotic precursor to RNA nucleotides.
Physical Chemistry Chemical Physics
10.1039/d2cp03167a.
(In press).
|
Bhati, Agastya P;
Coveney, Peter V;
(2022)
Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols.
Journal of Chemical Theory and Computation
10.1021/acs.jctc.1c01288.
(In press).
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Bhide, Malavika A;
Carmalt, Claire J;
Knapp, Caroline E;
(2022)
Ethyl Zinc β-Ketoiminates and β-Amidoenoates: Influence of Precursor Design on the Properties of Highly Conductive Zinc Oxide Thin Films from Aerosol-Assisted Chemical Vapour Deposition.
Chempluschem
, 87
(4)
, Article e202100537. 10.1002/cplu.202100537.
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Bi, F;
Su, Y;
Zhang, Y;
Chen, M;
Darr, JA;
Weng, X;
Wu, Z;
(2022)
Vacancy-defect semiconductor quantum dots induced an S-scheme charge transfer pathway in 0D/2D structures under visible-light irradiation.
Applied Catalysis B: Environmental
, 306
, Article 121109. 10.1016/j.apcatb.2022.121109.
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Birrozzi, A;
Mullaliu, A;
Eisenmann, T;
Asenbauer, J;
Diemant, T;
Geiger, D;
Kaiser, U;
... Bresser, D; + view all
(2022)
Synergistic Effect of Co and Mn Co-Doping on SnO2 Lithium-Ion Anodes.
Inorganics
, 10
(4)
, Article 46. 10.3390/inorganics10040046.
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Birrozzi, Adele;
Bautista, Sebastian Pinto;
Asenbauer, Jakob;
Eisenmann, Tobias;
Ashton, Thomas E;
Groves, Alexandra R;
Starkey, Chris;
... Bresser, Dominic; + view all
(2022)
Toward the Potential Scale-Up of Sn_{0.9}Mn_{0.1}O_{2}‖LiNi_{0.6}Mn_{0.2}Co{0.2}O_{2} Li-Ion Batteries – Powering a Remote-Controlled Vehicle and Life Cycle Assessment.
Advanced Materials Technologies
, Article 2200353. 10.1002/admt.202200353.
(In press).
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Boles, Jessica E;
Bennett, Charlotte;
Baker, Jennifer;
Hilton, Kira LF;
Kotak, Hiral A;
Clark, Ewan R;
Long, Yifan;
... Hiscock, Jennifer R; + view all
(2022)
Establishing the selective phospholipid membrane coordination, permeation and lysis properties for a series of 'druggable' supramolecular self-associating antimicrobial amphiphiles.
Chemical Science
, 2022
(13)
pp. 9761-9773.
10.1039/d2sc02630a.
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Borsatto, Alberto;
Akkad, Obaeda;
Galdadas, Ioannis;
Ma, Shumeng;
Damfo, Shymaa;
Haider, Shozeb;
Kozielski, Frank;
... Gervasio, Francesco Luigi; + view all
(2022)
Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography.
eLife
, 11
, Article e81167. 10.7554/eLife.81167.
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Bramley, OA;
Hele, TJH;
Shalashilin, DV;
(2022)
Electronic energies from coupled fermionic "Zombie" states' imaginary time evolution.
The Journal of chemical physics
, 156
(17)
, Article 174116. 10.1063/5.0086058.
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Brlec, Katarina;
Kavanagh, Seán R;
Savory, Christopher N;
Scanlon, David O;
(2022)
Understanding the Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7 for Green Hydrogen Production: Computational Insights.
ACS Applied Energy Materials
, 5
(2)
pp. 1992-2001.
10.1021/acsaem.1c03534.
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Brlec, Katarina;
Spooner, Kieran B;
Skelton, Jonathan M;
Scanlon, David O;
(2022)
Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications.
Journal of Materials Chemistry A
10.1039/d2ta04160j.
(In press).
|
Caltagirone, Claudia;
Draper, Emily R;
Leigh, Jennifer S;
Haynes, Cally JE;
Hiscock, Jennifer R;
McConnell, Anna J;
(2022)
Editorial: International Women of Supramolecular Chemistry.
Frontiers in Chemistry
, 10
, Article 854085. 10.3389/fchem.2022.854085.
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Catlow, CRA;
Henry, L;
Ngila, C;
Taylor, M;
(2022)
Preface to 'Developing resilient energy systems'.
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
, 380
(2221)
, Article 20210131. 10.1098/rsta.2021.0131.
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Chen, Faze;
Wang, Yaquan;
Tian, Yanling;
Zhang, Dawei;
Song, Jinlong;
Crick, Colin R;
Carmalt, Claire J;
... Lu, Yao; + view all
(2022)
Robust and durable liquid-repellent surfaces.
Chemical Society Reviews
, 51
(20)
pp. 8476-8583.
10.1039/d0cs01033b.
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Chen, R;
Tang, H;
He, P;
Zhang, W;
Dai, Y;
Zong, W;
Guo, F;
... Wang, X; + view all
(2022)
Interface Engineering of Biomass-Derived Carbon used as Ultrahigh-Energy-Density and Practical Mass-Loading Supercapacitor Electrodes.
Advanced Functional Materials
10.1002/adfm.202212078.
(In press).
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Chen, Ruwei;
Tang, Hao;
Dai, Yuhang;
Zong, Wei;
Zhang, Wei;
He, Guanjie;
Wang, Xiaohui;
(2022)
Robust Bioinspired MXene–Hemicellulose Composite Films with Excellent Electrical Conductivity for Multifunctional Electrode Applications.
ACS Nano
10.1021/acsnano.2c08163.
(In press).
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Choi, JW;
Shin, B;
Gorai, P;
Hoye, RLZ;
Palgrave, R;
(2022)
Emerging Earth-Abundant Solar Absorbers.
ACS Energy Letters
, 7
(4)
pp. 1553-1557.
10.1021/acsenergylett.2c00516.
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Choi, Yong-Seok;
Costa, Sara IR;
Tapia-Ruiz, Nuria;
Scanlon, David O;
(2022)
Intrinsic Defects and Their Role in the Phase Transition of Na-Ion Anode Na<sub>2</sub>Ti<sub>3</sub>O<sub>7</sub>.
ACS Applied Energy Materials
10.1021/acsaem.2c03466.
(In press).
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Chrzastek, Alina;
Thanasi, Ioanna A;
Irving, James A;
Chudasama, Vijay;
Baker, James R;
(2022)
Dual reactivity disulfide bridging reagents; enabling new approaches to antibody fragment bioconjugation.
Chemical Science
10.1039/d2sc04531a.
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Coonjobeeharry, J;
Spinlove, KE;
Sanz Sanz, C;
Sapunar, M;
Došlić, N;
Worth, GA;
(2022)
Mixed-quantum-classical or fully-quantized dynamics? A unified code to compare methods.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
, 380
(2223)
, Article 20200386. 10.1098/rsta.2020.0386.
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Cowen, Lewis M;
Gilhooly-Finn, Peter A;
Giovannitti, Alexander;
LeCroy, Garrett;
Demetriou, Harry;
Neal, William;
Dong, Yifan;
... Schroeder, Bob C; + view all
(2022)
Critical analysis of self-doping and water-soluble n-type organic semiconductors: structures and mechanisms.
Journal of Materials Chemistry C
, 10
pp. 8955-8963.
10.1039/d2tc01108e.
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Crawley, James WM;
Gow, Isla E;
Lawes, Naomi;
Kowalec, Igor;
Kabalan, Lara;
Catlow, C Richard A;
Logsdail, Andrew J;
... Hutchings, Graham J; + view all
(2022)
Heterogeneous Trimetallic Nanoparticles as Catalysts.
Chemical Reviews
10.1021/acs.chemrev.1c00493.
(In press).
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Cui, Junyi;
Daboczi, Matyas;
Regue, Miriam;
Chin, Yi‐Chun;
Pagano, Katia;
Zhang, Jifang;
Isaacs, Mark A;
... Eslava, Salvador; + view all
(2022)
2D Bismuthene as a Functional Interlayer between BiVO_{4} and NiFeOOH for Enhanced Oxygen-Evolution Photoanodes.
Advanced Functional Materials
, Article 2207136. 10.1002/adfm.202207136.
(In press).
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Daisley, Angela;
Higham, Michael;
Catlow, C Richard A;
Hargreaves, Justin SJ;
(2022)
Experimental and theoretical investigations on the anti-perovskite nitrides Co3CuN, Ni3CuN and Co3MoN for ammonia synthesis.
Faraday Discussions
10.1039/d2fd00151a.
(In press).
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Danilov, Don;
Tran, Thierry;
Bearpark, Michael J;
Marangos, Jonathan P;
Worth, Graham;
Robb, Michael A;
(2022)
How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation.
The Journal of Chemical Physics
10.1063/5.0093780.
(In press).
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Das, Partha Pratim;
Plana-Ruiz, Sergi;
Galanis, Athanassios S;
Stewart, Andrew;
Karavasili, Fotini;
Nicolopoulos, Stavros;
Putz, Holger;
... Iezzi, Gianluca; + view all
(2022)
Structure Determination Feasibility of Three-Dimensional Electron Diffraction in Case of Limited Data.
Symmetry
, 14
(11)
p. 2355.
10.3390/sym14112355.
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de la Hidalga, Abraham Nieva;
Goodall, Josephine;
Anyika, Corinne;
Matthews, Brian;
Catlow, C Richard A;
(2022)
Designing a data infrastructure for catalysis science aligned to FAIR data principles.
Catalysis Communications
, 162
, Article 106384. 10.1016/j.catcom.2021.106384.
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de la Hidalga, AN;
Decarolis, D;
Xu, S;
Matam, S;
Enciso, WYH;
Goodall, J;
Matthews, B;
(2022)
A Workflow Demonstrator for Processing Catalysis Research Data.
Data Intelligence
, 4
(2)
pp. 455-470.
10.1162/dint_a_00143.
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Debgupta, Joyashish;
Lari, Leonardo;
Isaacs, Mark;
Carey, John;
McKenna, Keith P;
Lazarov, Vlado K;
Chechik, Victor;
(2022)
Predictive Removal of Interfacial Defect-Induced Trap States between Titanium Dioxide Nanoparticles via Sub-Monolayer Zirconium Coating.
The Journal of Physical Chemistry C
10.1021/acs.jpcc.2c06927.
(In press).
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Delarmelina, Maicon;
Carneiro, Jose Walkimar de M;
Catlow, C Richard A;
Buhl, Michael;
(2022)
Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds.
Catalysis Communications
, 162
, Article 106385. 10.1016/j.catcom.2021.106385.
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Delarmelina, Maicon;
Catlow, C Richard A;
(2022)
Cation-doping strategies for tuning of zirconia acid-base properties.
Royal Society Open Science
, 9
(2)
, Article 211423. 10.1098/rsos.211423.
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Dey, Diptesh;
Kuleff, Alexander I;
Worth, Graham A;
(2022)
Quantum Interference Paves the Way for Long-Lived Electronic Coherences.
Physical Review Letters
, 129
(17)
, Article 173203. 10.1103/physrevlett.129.173203.
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Dey, Swarup;
Dorey, Adam;
Abraham, Leeza;
Xing, Yongzheng;
Zhang, Irene;
Zhang, Fei;
Howorka, Stefan;
(2022)
A reversibly gated protein-transporting membrane channel made of DNA.
Nature Communications
, 13
(1)
, Article 2271. 10.1038/s41467-022-28522-2.
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Di Gaetano, S;
Pirone, L;
Galdadas, I;
Traboni, S;
Iadonisi, A;
Pedone, E;
Saviano, M;
... Capasso, D; + view all
(2022)
Design, Synthesis, and Anticancer Activity of a Selenium‐Containing Galectin‐3 and Galectin‐9N Inhibitor.
International Journal of Molecular Sciences
, 23
(5)
, Article 2581. 10.3390/ijms23052581.
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Dinesen, Anders;
Winther, Alexander;
Wall, Archie;
Märcher, Anders;
Palmfeldt, Johan;
Chudasama, Vijay;
Wengel, Jesper;
... Howard, Kenneth A; + view all
(2022)
Albumin Biomolecular Drug Designs Stabilized through Improved Thiol Conjugation and a Modular Locked Nucleic Acid Functionalized Assembly.
Bioconjugate Chemistry
, 33
(2)
pp. 333-342.
10.1021/acs.bioconjchem.1c00561.
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Dong, J;
Wang, D;
Peng, Y;
Zhang, C;
Lai, F;
He, G;
Ma, P;
... Liu, T; + view all
(2022)
Ultra-stretchable and superhydrophobic textile-based bioelectrodes for robust self-cleaning and personal health monitoring.
Nano Energy
, 97
, Article 107160. 10.1016/j.nanoen.2022.107160.
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Dumon, Alexandre S;
Rzepa, Henry S;
Alamillo-Ferrer, Carla;
Bures, Jordi;
Procter, Richard;
Sheppard, Tom D;
Whiting, Andrew;
(2022)
A computational tool to accurately and quickly predict ¹⁹F NMR chemical shifts of molecules with fluorine–carbon and fluorine–boron bonds.
Physical Chemistry Chemical Physics
10.1039/d2cp02317b.
(In press).
|
Eddleston, MD;
Chow, EHH;
Bučar, DK;
Thakuria, R;
(2022)
Crystal surface defects as possible origins of cocrystal dissociation.
CrystEngComm
, 24
(28)
pp. 5031-5035.
10.1039/d2ce00166g.
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Edgar, JO;
Gould, JA;
Badreshany, K;
Telling, J;
(2022)
Mechanochemical generation of perchlorate.
Icarus
, 387
, Article 115202. 10.1016/j.icarus.2022.115202.
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Farmer, Daniela M;
Jacques, Simon DM;
Waller, David;
Boullosa Eiras, Sara;
Roy, Kanak;
Held, Georg;
Sankar, Gopinathan;
(2022)
Following Cu Microstructure Evolution in CuZnO/Al_{2}O_{3}(−Cs) Catalysts During Activation in H_{2} using in situ XRD and XRD-CT.
Chemistry–Methods
, Article e202200015. 10.1002/cmtd.202200015.
(In press).
|
Fernandes, Guilherme FS;
Thompson, Andrew M;
Castagnolo, Daniele;
Denny, William A;
Dos Santos, Jean L;
(2022)
Tuberculosis Drug Discovery: Challenges and New Horizons.
Journal of Medicinal Chemistry
, 65
(11)
pp. 7489-7531.
10.1021/acs.jmedchem.2c00227.
|
Fernando, Nathalie K;
Boström, Hanna LB;
Murray, Claire A;
Owen, Robin L;
Thompson, Amber L;
Dickerson, Joshua L;
Garman, Elspeth F;
... Regoutz, Anna; + view all
(2022)
Variability in X-ray induced effects in [Rh(COD)Cl]₂ with changing experimental parameters.
Physical Chemistry Chemical Physics
10.1039/d2cp03928a.
(In press).
|
Fernando, Nathalie K;
Stella, Martina;
Dawson, William;
Nakajima, Takahito;
Genovese, Luigi;
Regoutz, Anna;
Ratcliff, Laura E;
(2022)
Probing disorder in 2CzPN using core and valence states.
Physical Chemistry Chemical Physics
10.1039/d2cp02638d.
|
Ferraz, BJ;
Kong, J;
Li, B;
Neng Tham, N;
Blackman, C;
Liu, Z;
(2022)
Co/N nanoparticles supported on a C3N4/polydopamine framework as a bifunctional electrocatalyst for rechargeable zinc-air batteries.
Journal of Electroanalytical Chemistry
, 921
, Article 116702. 10.1016/j.jelechem.2022.116702.
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Foglia, F;
Garcia Sakai, V;
Lyonnard, S;
McMillan, PF;
(2022)
Decoupling polymer, water and ion transport dynamics in ion-selective membranes for fuel cell applications.
Journal of Non-Crystalline Solids: X
, 13
, Article 100073. 10.1016/j.nocx.2021.100073.
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Foglia, Fabrizia;
Berrod, Quentin;
Clancy, Adam J;
Smith, Keenan;
Gebel, Gérard;
Sakai, Victoria García;
Appel, Markus;
... McMillan, Paul F; + view all
(2022)
Disentangling water, ion and polymer dynamics in an anion exchange membrane.
Nature Materials
, 21
pp. 555-563.
10.1038/s41563-022-01197-2.
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Foglia, Fabrizia;
Frick, Bernhard;
Nania, Manuela;
Livingston, Andrew G;
Cabral, João T;
(2022)
Multimodal confined water dynamics in reverse osmosis polyamide membranes.
Nature Communications
, 13
, Article 2809. 10.1038/s41467-022-30555-6.
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Fortune, William G;
Scholz, Michael S;
Fielding, Helen H;
(2022)
UV Photoelectron Spectroscopy of Aqueous Solutions.
Accounts of Chemical Research
10.1021/acs.accounts.2c00523.
(In press).
|
Freychet, G;
Chantler, P;
Huang, Y;
Tan, WL;
Zhernenkov, M;
Nayak, N;
Kumar, A;
... McNeill, CR; + view all
(2022)
Resolving the backbone tilt of crystalline poly(3-hexylthiophene) with resonant tender X-ray diffraction.
Materials Horizons
, 9
(6)
pp. 1649-1657.
10.1039/d2mh00244b.
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Freychet, G;
Huang, Y;
Tan, WL;
Gilhooly-Finn, PA;
Nielsen, CB;
Sirringhaus, H;
McNeill, CR;
(2022)
Drastic Enhancement of X-ray Scattering Contrast between Amorphous and Crystalline Phases of Poly(3-hexylthiophene) at the Sulfur K-Edge.
ACS Materials Letters
, 4
(5)
pp. 764-769.
10.1021/acsmaterialslett.2c00049.
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Fukumoto, M;
Hirose, Y;
Williamson, BAD;
Nakao, S;
Kimura, K;
Hayashi, K;
Sugisawa, Y;
... Hasegawa, T; + view all
(2022)
Ligand Field-Induced Exotic Dopant for Infrared Transparent Electrode: W in Rutile SnO₂.
Advanced Functional Materials
, 32
(14)
, Article 2110832. 10.1002/adfm.202110832.
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Ganose, Alex M;
Scanlon, David O;
Walsh, Aron;
Hoye, Robert LZ;
(2022)
The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond.
Nature Communications
, 13
, Article 4715. 10.1038/s41467-022-32131-4.
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Giussani, Angelo;
Worth, Graham;
(2022)
On the photorelease of nitric oxide by nitrobenzene derivatives; a CASPT2//CASSCF model.
The Journal of Chemical Physics
, 157
(20)
, Article 204301. 10.1063/5.0125460.
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Gouveia, VM;
Rizzello, L;
Vidal, B;
Nunes, C;
Poma, A;
Lopez-Vasquez, C;
Scarpa, E;
... Battaglia, G; + view all
(2022)
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The Chemistry of Cu₃N and Cu₃PdN Nanocrystals.
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μ-CT Investigation into the Impact of a Fuel-Borne Catalyst Additive on the Filtration Efficiency and Backpressure of Gasoline Particulate Filters.
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Dey, Avishek;
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Functionalization of metallic powder for performance enhancement.
Materials & Design
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Sizing up DNA nanostructure assembly with native mass spectrometry and ion mobility.
Nature Communications
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The role of disorder in the motion of chiral active particles in the presence of obstacles.
Soft Matter
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Mechanically Stable Ultrathin Layered Graphene Nanocomposites Alleviate Residual Interfacial Stresses: Implications for Nanoelectromechanical Systems.
ACS Applied Nano Materials
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Machine learned calibrations to high-throughput molecular excited state calculations.
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Carbon materials for Na-S and K-S batteries.
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Backbone-driven host-dopant miscibility modulates molecular doping in NDI conjugated polymers.
Materials Horizons
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Sperl, Matthias;
Volpe, Giovanni;
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Active matter in space.
npj Microgravity
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Bhati, Agastya P;
Wan, Shunzhou;
Coveney, Peter V;
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Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility.
Journal of Chemical Theory and Computation
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Wade, Alexander D;
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The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase.
Scientific Reports
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Green, Darren;
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(2022)
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors.
Journal of Chemical Information and Modeling
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Solution-Processable Redox-Active Polymers of Intrinsic Microporosity for Electrochemical Energy Storage.
Journal of the American Chemical Society
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Mo/Fe bimetallic pyrophosphates derived from Prussian blue analogues for rapid electrocatalytic oxygen evolution.
Green Energy and Environment
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Lone pair driven anisotropy in antimony chalcogenide semiconductors.
Physical Chemistry Chemical Physics
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Konstantatos, Gerasimos;
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Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells.
Nature Photonics
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Enzymatic synthesis of benzylisoquinoline alkaloids using a parallel cascade strategy and tyrosinase variants.
Nature Communications
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Direct Visualization of a Gold Nanoparticle Electron Trapping Effect.
Journal of the American Chemical Society
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Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films.
Chemical Science
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Carbon-based flexible electrodes for electrochemical potassium storage.
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A cost-effective alkaline polysulfide-air redox flow battery enabled by a dual-membrane cell architecture.
Nature Communications
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Highly shape- and size-tunable membrane nanopores made with DNA.
Nature Nanotechnology
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Synthetic turbulence generator for lattice Boltzmann method at the interface between RANS and LES.
Physics of Fluids
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A water-soluble membrane transporter for biologically relevant cations.
RSC Advances
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Facile Solution Process of VO2 Film with Mesh Morphology for Enhanced Thermochromic Performance.
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An X-ray photoelectron spectroscopy study of ionic liquids based on a bridged dicationic moiety.
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Structural Dynamics of Polymer:Non-Fullerene Organic Solar Cell Blends: A Neutron Spectroscopy Perspective.
Chemistry of Materials
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Direct determination of band-gap renormalization in degenerately doped ultrawide band gap β-Ga_{2}O_{3} semiconductor.
Physical Review B
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A Universal Polyiodide Regulation Using Quaternization Engineering toward High Value-Added and Ultra-Stable Zinc-Iodine Batteries.
Advanced Science
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Designed TiS2 nanosheets for efficient electrocatalytic reductive amination of biomass-derived furfurals.
Green Chemistry
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Huang, Bing;
Qiao, Liang;
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Tunable interface states driven by ferroelectric polarization discontinuity in BiFeO₃-based superlattice.
Applied Physics Letters
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Highly Reversible Zinc Metal Anode in a Dilute Aqueous Electrolyte Enabled by a pH Buffer Additive.
Angewandte Chemie - International Edition
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Rationally Designed Sodium Chromium Vanadium Phosphate Cathodes with Multi-Electron Reaction for Fast-Charging Sodium-Ion Batteries.
Advanced Energy Materials
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Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review.
Materials and Design
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Toward a Consistent Prediction of Defect Chemistry in CeO2.
Chemistry of Materials
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Ultrasonic guided wave monitoring of dendrite formation at electrode–electrolyte interface in aqueous zinc ion batteries.
Journal of Power Sources
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Transparent and conducting boron doped ZnO thin films grown by aerosol assisted chemical vapor deposition.
RSC Advances
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Liu, Siyu;
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Charnock, Simon BR;
Charnock, Simon J;
Castagnolo, Daniele;
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Chemoenzymatic Cascades for the Enantioselective Synthesis of β-Hydroxysulfides Bearing a Stereocentre at the C−O or C−S Bond by Ketoreductases.
Angewandte Chemie International Edition
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Liu, Siyu;
Finnigan, James D;
Charnock, Simon BR;
Charnock, Simon J;
Castagnolo, Daniele;
(2022)
Chemoenzymatic Cascades for the Enantioselective Synthesis of β‐Hydroxysulfides Bearing a Stereocentre at the C−O or C−S Bond by Ketoreductases.
Angewandte Chemie
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Zhao, Pin-Yi;
Gonzalez, Antonio Ruiz;
Li, Bing;
Liu, Yuhan;
Palgrave, Robert;
Choy, Kwang-Leong;
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Multicoated composites of nano silicon and graphene nanoplatelets as anodes in Li-ion batteries.
Materials Advances
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Zhou, Yansheng;
Li, Ying;
Li, Daqing;
Yin, Yidan;
Zhou, Feng-Lei;
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Electrospun PHB/Chitosan Composite Fibrous Membrane and Its Degradation Behaviours in Different pH Conditions.
Journal of Functional Biomaterials
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Zhou, Yongfeng;
Parkes, Michael A;
Zhang, Jinshuai;
Wang, Yufei;
Ruddlesden, Michael;
Fielding, Helen H;
Su, Lei;
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Single-crystal organometallic perovskite optical fibers.
Science Advances
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Predicting lithium iron oxysulphides for battery cathodes.
ACS Applied Energy Materials
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Hofkens, J;
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Topochemistry-Driven Synthesis of Transition-Metal Selenides with Weakened Van Der Waals Force to Enable 3D-Printed Na-Ion Hybrid Capacitors.
Advanced Functional Materials
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The Effect of Particle Size and Composition on the Optical and Electronic Properties of CdO and CdS Rocksalt Nanoparticles.
Physical Chemistry Chemical Physics
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Book
Apblett, Allen;
Barron, Andrew;
Hepp, Aloysius F;
(2022)
Nanomaterials via Single-Source Precursors Synthesis, Processing and Applications.
[Book].
(1st ed.).
Elsevier
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Book chapter
Aliev, AE;
(2022)
Solid state NMR spectroscopy.
In: Hodgkinson, Paul and Sauri, Josep, (eds.)
SPR - Nuclear Magnetic Resonance.
(pp. 120-180).
Royal Society of Chemistry
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Amon, Alfred;
Chikani, Bharvi;
Halukeerthi, Siriney O;
Ponan, Carissa;
Rosu-Finsen, Alexander;
Sharif, Zainab;
Smith, Rachael L;
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(2022)
Nineteen Phases of Ice and Counting.
In: Martelli, Fausto, (ed.)
Properties of Water from Numerical and Experimental Perspectives.
(pp. 80-103).
CRC Press: Boca Raton, Florida, US.
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Bhide, MA;
Mears, KL;
Carmalt, CJ;
Knapp, CE;
(2022)
Precursor design and impact of structure on the fabrication of materials.
In:
Nanomaterials via Single-Source Precursors: Synthesis, Processing and Applications.
(pp. 3-53).
Elsevier
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Proceedings paper
Bronik, K;
Roa, WM;
Vassaux, M;
Edeling, W;
Coveney, P;
(2022)
Automated Variance-Based Sensitivity Analysis of a Heterogeneous Atomistic-Continuum System.
In: Groen, D and DeMulatier, C and Paszynski, M and Krzhizhanovskaya, VV and Dongarra, JJ and Sloot, PMA, (eds.)
Proceedings of the 22nd International Conference: Computational Science – ICCS 2022.
(pp. pp. 762-766).
Springer Nature
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Ciriza, DB;
Van Baalen, C;
Isa, L;
Onofrio, MM;
Volpe, G;
Jones, PH;
(2022)
Elongated active particles in speckle fields.
In:
Frontiers in Optics + Laser Science 2022 (FIO, LS).
(pp. JW4A.22).
Optica Publishing Group: Rochester, New York United States.
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Horan, Anne;
Ratcliff, Elizabeth;
Southgate, Claire;
Horan, Anne;
Gibson, Nichole;
Hilborne, Victoria;
Black, Diedre;
(2022)
RSC Sustainable laboratories report: a community wide movement toward more sustainable laboratories.
Royal Society of Chemistry: London, UK.
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Working / discussion paper
Araújo, Nuno AM;
Janssen, Liesbeth MC;
Barois, Thomas;
Boffetta, Guido;
Cohen, Itai;
Corbetta, Alessandro;
Dauchot, Olivier;
... Volpe, Giorgio; + view all
(2022)
Steering self-organisation through confinement.
ArXiv: Ithaca, NY, USA.
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Roon, Danne M van;
Volpe, Giorgio;
Gama, Margarida M Telo da;
Araújo, Nuno AM;
(2022)
The role of disorder in the motion of chiral swimmers in the presence of
obstacles.
Cornell University (Cornell Tech): New York (NY), USA.
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Volpe, Giovanni;
Maragò, Onofrio M;
Rubinzstein-Dunlop, Halina;
Pesce, Giuseppe;
Stilgoe, Alexander B;
Volpe, Giorgio;
Tkachenko, Georgiy;
... Swartzlander, Grover A; + view all
(2022)
Roadmap for Optical Tweezers.
arXiv
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Conference item
Hilborne, Victoria;
Neugarten, Martha;
Sella, Andrea;
(2022)
A Template for Sustainability Education in Chemistry.
Presented at: Horizons in STEM Higher Education Conference 2022, London, UK.
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Sirindil, Fatih;
Arstad, Erik;
Sander, Kerstin;
Awais, Ramla;
Twyman, Frazer;
Marcolan, Camila;
Glaser, Matthias;
(2022)
P-161 - Automated production of [(18)^F]AldoView: first translation of a sulfonium salt precursor to GMP.
Presented at: International Symposium on Radiopharmaceutical Sciences iSRS 2022, Nantes, France.
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Thesis
Almadhi, Safa Ali;
(2022)
The study of vesicle phoresis in a concentration gradient.
Doctoral thesis (Ph.D), UCL (University College London).
|
Argurio, Riccardo;
(2022)
Nanostructured materials for energy storage: applications in oxygen electrocatalysis and zinc-air batteries.
Doctoral thesis (Ph.D), UCL (University College London).
|
Ash, Ceridwen;
(2022)
Developing methods for incorporating thermalisation effects into MCTDH.
Doctoral thesis (Ph.D), UCL (University College London).
|
Austin, Simon N.;
(2022)
Computer modelling of hydrogenation reactions in the organic solid state.
Doctoral thesis (Eng.D), UCL (University College London).
|
Bhartiya, Archana;
(2022)
Radiation effects on the structure of chromosomes.
Doctoral thesis (Eng.D), UCL (University College London).
|
Bhide, Malavika A.;
(2022)
Synthesis, Structural Studies and Aerosol-Assisted Chemical Vapour Deposition of Precursors towards Zinc Chalcogenides.
Doctoral thesis (Ph.D), UCL (University College London).
|
Campbell, Emma Jane;
(2022)
Hydrocarbon Pool Mechanisms in zeolite catalysts studied by Kerr-gated Raman Spectroscopy.
Doctoral thesis (Ph.D), UCL (University College London).
|
Carter, Eve;
(2022)
Novel reactions using transaminases and strategies for upgrading lignin to higher value synthons.
Doctoral thesis (Ph.D), UCL (University College London).
|
Chrzastek, Alina Anna;
(2022)
Dual reactivity disulfide bridging reagents for antibody bioconjugation.
Doctoral thesis (Ph.D), UCL (University College London).
|
De Pace, Cesare;
(2022)
Liquid Phase Electron Microscopy of Soft Specimens.
Doctoral thesis (Ph.D), UCL (University College London).
|
Evans, Rhys;
(2022)
Developing and applying novel Enhanced Sampling simulation techniques for Drug Discovery, Design, and Delivery.
Doctoral thesis (Ph.D), UCL (University College London).
|
Habib, Faiza;
(2022)
Metal-Organic Frameworks for the Structure Determination of Non-Crystalline Compounds via the Crystalline Sponge Method.
Doctoral thesis (Ph.D), UCL (University College London).
|
Ibrahim, Mohamed Raif;
(2022)
Synthesis of Nitrogen Heterocycles by Hypervalent Iodine Mediated Cyclization.
Doctoral thesis (Ph.D), UCL (University College London).
|
Jiao, Yiding;
(2022)
Electrode regulation for high-performance and sustainable aqueous zinc-ion batteries.
Doctoral thesis (Ph.D), UCL (University College London).
|
King, Aaron Michael;
(2022)
Design of 0D and 1D Magnetic Nanostructures as Magnetic Resonance Imaging Contrast Agents.
Doctoral thesis (Ph.D), UCL (University College London).
|
Kucharski, Stefan Jozef;
(2022)
Identifying origin of response in SnO2-based gas sensors via in operando NAP XPS with simultaneous resistance measurements.
Doctoral thesis (Ph.D), UCL (University College London).
|
Lambert, Hugues;
(2022)
Building with cucurbit[n]urils: a computational study of host-guest chemistry and inner-phase reactions.
Doctoral thesis (Ph.D), UCL (University College London).
|
Lin, Runjia;
(2022)
Design of metal-carbon hybrids for electrosynthesis.
Doctoral thesis (Ph.D), UCL (University College London).
|
Malde, Roshni;
(2022)
Development and photophysical investigations of maleimide chromophores for applications in photoactive bioconjugates.
Doctoral thesis (Ph.D), UCL (University College London).
|
Nyandoro, Kudakwashe;
(2022)
Semi-synthesis of glycoproteins by auxiliary-mediated native chemical ligation.
Doctoral thesis (Ph.D), UCL (University College London).
|
Pan, Zhiyong;
(2022)
Cathode materials for high performance lithium-sulfur batteries.
Doctoral thesis (Ph.D), UCL (University College London).
|
Patel, Mehzabin;
(2022)
Liquid Crystal Microdroplets from Complex Binary Liquid Mixtures.
Doctoral thesis (Eng.D), UCL (University College London).
|
Philpott, Helena Kate;
(2022)
Bionanotechnology platforms for biocatalysis.
Doctoral thesis (Ph.D), UCL (University College London).
|
Pumpianskii, Mikhail;
(2022)
Rational design and synthesis of novel amino-luciferin analogues.
Doctoral thesis (Ph.D), UCL (University College London).
|
Qiu, Chengwu;
(2022)
Revealing metal-support interactions at the nanoscale in Co/TiO2 catalysts by spatially resolved microscopy/spectroscopy.
Doctoral thesis (Ph.D), UCL (University College London).
|
Rubinstein, Ethan A.;
(2022)
Computational discovery of electronic materials with structural prediction.
Doctoral thesis (Ph.D), UCL (University College London).
|
Shakespeare, Yiana Scott;
(2022)
Transition metal oxide composite nanomaterials as anodes in Lithium-ion energy storage devices.
Doctoral thesis (Eng.D), UCL (University College London).
|
Shin, Juhun;
(2022)
Metal-free carbon-based oxygen bi-functional electrocatalysts for rechargeable metal-air battery applications.
Doctoral thesis (Ph.D), UCL (University College London).
|
Stojanovski, Gorjan;
(2022)
The development of chemoenzymatic methods toward novel aminoglycosides and a heterologous expression system for butirosin.
Doctoral thesis (Ph.D), UCL (University College London).
|
Strachan, James;
(2022)
Studies toward the total synthesis of tagetitoxin.
Doctoral thesis (Ph.D), UCL (University College London).
|
Szijj, Peter;
(2022)
Investigation of chemically constructed bispecific antibodies and their conjugates for the treatment of type 1 diabetes and cancer.
Doctoral thesis (Ph.D), University College London (UCL).
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Szpara, Rachel;
(2022)
The Selective Dehydration of Sugars
in the Sustainable Synthesis of Chiral
Fragments and Fluoroalkane
Generation from Prochiral
Substrates.
Doctoral thesis (Ph.D), UCL (University College London).
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Tran, Thierry;
(2022)
Investigation of charge migration/transfer in radical cations using Ehrenfest method with fully quantum nuclear motion.
Doctoral thesis (Ph.D), UCL (University College London).
|
Trivedi, Manish;
(2022)
Emergence Arising from the Interplay between Active and Passive Particles.
Doctoral thesis (Ph.D), UCL (University College London).
|
Wilson, Isobel;
(2022)
Electrochemical Reduction of Trifluoroacetylpyridinium Salts for the Oxytrifluoromethylation of Styrenes.
Doctoral thesis (Ph.D), UCL (University College London).
|
Xiong, Siyu;
(2022)
Development of Absorbents Based on Polymeric Nanocomposites for Uraemic Toxin Sorption.
Doctoral thesis (Ph.D), UCL (University College London).
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Xu, Yijie;
(2022)
Continuous Hydrothermal Flow Synthesized Transition Metal Oxides and Chalcogenides for Secondary Energy Storage Systems.
Doctoral thesis (Ph.D), UCL (University College London).
|
Yao, Yuting;
(2022)
Development of self-supported transition-metal-based electrocatalyst via aerosol-assisted chemical vapour deposition towards efficient and stable bifunctional water electrolysis.
Doctoral thesis (Ph.D), UCL (University College London).
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Zhao, Pinyi;
(2022)
Aerosol multicoated composites as negative electrodes in lithium-ion batteries.
Doctoral thesis (Ph.D), UCL (University College London).
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Zhu, Lei;
(2022)
Computational studies of point defects in aluminium nitride.
Doctoral thesis (Ph.D), UCL (University College London).
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