the goodman group this list is a product of research in the Goodman Group;
it is not the official department of chemistry list of
academics or academic publications
university of cambridge  


List papers in: all subjects | Biological | Materials | Physical | Synthesis | Theory, Modelling and Informatics
Theory, Modelling and Informatics Publications


Nano-MoO3 mediated synthesis of bioactive thiazolidin-4-ones acting as anti-bacterial agents and their mode-of-action analysis using in silico target prediction, docking and similarity searching
Salundi Basappa, Keerthy Hosadurga Kumar, Shardul Paricharak, Chakrabhavi Dhananjaya Mohan, Bharath Kumar, G P Nagabhushana, K R Dinesh, Chandrappa Thimmanna Gujjarahalli, Andreas Bender, Kanchugarakoppal S Rangappa
New_Journal_of_Chemistry DOI: 10.1039/C5NJ02729B


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Rapid Oxidative Hydrogen Evolution from a Family of Square-Planar Nickel Hydride Complexes
Srinivasan Ramakrishnan, Sumit Chakraborty, William W Brennessel, C E D Chidsey, William Jones
Chemical_Science DOI: 10.1039/C5SC03189C


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Ion Dynamics in Li 2 CO 3 Studied by Solid-State NMR and First-Principles Calculations
Matthew T Dunstan, John M Griffin, Frédéric Blanc, Michal Leskes, and Clare P Grey
Journal_of_Physical_Chemistry_C DOI: 10.1021/acs.jpcc.5b06647


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The Morphology of TiO 2 (B) Nanoparticles
Xiao Hua, Zheng Liu, Peter G Bruce, and Clare P Grey
Journal_of_the_American_Chemical_Society DOI: 10.1021/jacs.5b08434


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New Insights into the Structure of Nanoporous Carbons from NMR, Raman, and Pair Distribution Function Analysis
Alexander C Forse, Céline Merlet, Phoebe K Allan, Elizabeth K Humphreys, John M Griffin, Mesut Aslan, Marco Zeiger, Volker Presser, Yury Gogotsi, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/acs.chemmater.5b03216


Designing disordered materials using DNA-coated colloids of bacteriophage fd and gold
Zachary Ruff, Simon Henry Nathan, Robert R Unwin, Mykolas Zupkauskas, Darshana Joshi, George P C Salmond, Clare P Grey, Erika Eiser
Faraday_Discussions DOI: 10.1039/C5FD00120J


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AuICl-bound N-heterocyclic carbene ligands form MII4(LAuCl)6 integrally gilded cages
Jonathan Nitschke, William Jamieson Ramsay, Jonathan A Foster, Katharine L Moore, Tanya Ronson, Raphael J Mirgalet, David A Jefferson
Chemical_Science DOI: 10.1039/C5SC03065J


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Effects of co-ordination number on the nucleation behaviour in many-component self-assembly
Aleks Reinhardt, Chon Pan Ho, Daan Frenkel
Faraday_Discussions DOI: 10.1039/C5FD00135H


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Rational Design of Molecularly Imprinted Polymers
Tine Curk, Jure Dobnikar, Daan Frenkel
Soft_Matter DOI: 10.1039/C5SM02144H


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How to make a porphyrin flip: Dynamics of asymmetric porphyrin oligomers
Cheng Shang, Julian Philpott, Nick Bampos, Paul Barker, David J Wales
PCCP DOI: 10.1039/C5CP04636J


Self-assembly protocol design for periodic multicomponent structures
William M Jacobs, Daan Frenkel
Soft_Matter DOI: 10.1039/C5SM01841B


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G Repeats Responsible for Myotonic Dystrophy 1
Ilyas Yildirim, Debayan Chakraborty, Matthew D Disney, David J Wales, and George C Schatz
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/acs.jctc.5b00728


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Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
Anuradha Pallipurath, Jonathan M Skelton, Amit Delori, Connor Duffy, Andrea Erxleben, William Jones
CrystEngComm DOI: 10.1039/C5CE01644D


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Formation of Cucurbit[8]uril-Based Supramolecular Hydrogel Beads Using Droplet-Based Microfluidics
Xuejiao Xu, Eric A Appel, Xin Liu, Richard M Parker, Oren A Scherman, and Chris Abell
Biomacromolecules DOI: 10.1021/acs.biomac.5b01048


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Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials
Anusha Sebastian, Ameya Sinha, Pokunoth C Baburajeev, Trang TT Chu, Jessin Mathai, Kanchugarakoppal S Rangappa, Salundi Basappa, Rajesh C Das, julian e fuchs, Andreas Bender, Huang Ximei, Peter Rainer Preiser, Shivananju NanjundaSwamy
Organic_and_Biomolecular_Chemistry DOI: 10.1039/C5OB01479D


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Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li 0.5 MnO 2
Ieuan D Seymour, Sudip Chakraborty, Derek S Middlemiss, David J Wales, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/acs.chemmater.5b01674


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Chromatin Unfolding by Epigenetic Modifications Explained by Dramatic Impairment of Internucleosome Interactions: A Multiscale Computational Study
Rosana Collepardo-Guevara, Guillem Portella, Michele Vendruscolo, Daan Frenkel, Tamar Schlick, and Modesto Orozco
Journal_of_the_American_Chemical_Society DOI: 10.1021/jacs.5b04086


Biophysical approaches for the study of interactions between molecular chaperones and protein aggregates
Maya A Wright, Francesco A Aprile, Paolo Arosio, Michele Vendruscolo, Christopher M Dobson, Tuomas Knowles
Chemical_Communications DOI: 10.1039/C5CC03689E


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A Rational Design Strategy for the Selective Activity Enhancement of a Molecular Chaperone toward a Target Substrate
Francesco A Aprile, Pietro Sormanni, and Michele Vendruscolo
Biochemistry DOI: 10.1021/acs.biochem.5b00459


Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes.
Anna Andreou, Michal Leskes, Pablo Jambrina, Gary Tustin, Clare P Grey, Edina Rosta, Prof Oren Scherman
Chemical_Science DOI: 10.1039/C4SC02729A


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Finite pulse effects in CPMG pulse trains on paramagnetic materials
Michal Leskes, Clare P Grey
PCCP DOI: 10.1039/C5CP02331A


, 2015-07-28, -


Catalytic polymeric nanocomposites via cucurbit[n]uril host-guest interactions
Yuchao Wu, Yang Lan, Ji Liu, Oren A Scherman
Nanoscale DOI: 10.1039/C5NR03647J


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, 2015-11-10, -


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Probing the Residual Structure of the Low Populated Denatured State of ADA2h under Folding Conditions by Relaxation Dispersion Nuclear Magnetic Resonance Spectroscopy
Yulia Pustovalova, Predrag Kukic, Michele Vendruscolo, and Dmitry M Korzhnev
Biochemistry DOI: 10.1021/acs.biochem.5b00345


Preparation and Supramolecular Recognition of Multivalent Peptide–Polysaccharide Conjugates by Cucurbit[8]uril in Hydrogel Formation
Matthew J Rowland, Marina Atgie, Dominique Hoogland, and Oren A Scherman
Biomacromolecules DOI: 10.1021/acs.biomac.5b00680


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Assembly of soft anisotropic particles into a Kagome lattice
Szilard N Fejer, David J Wales
Soft_Matter DOI: 10.1039/C5SM01191D


Supramolecular hydrogel microcapsules via cucurbit[8]uril host-guest interactions with triggered and UV-controlled molecular permeability
Ziyi Yu, Jing Zhang, Roger J Coulston, Richard M Parker, Frank Biedermann, Xin Liu, Oren A Scherman, Chris Abell
Chemical_Science DOI: 10.1039/C5CP01259G


Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study
Torsten Roth, Vladislav Vasilenko, Hubert Wadepohl, Dominic S Wright, and Lutz H Gade
Inorganic_Chemistry DOI: 10.1021/acs.inorgchem.5b01292


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Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li 4 SiO 4 –Li 3 PO 4 Solid Electrolytes
Yue Deng, Christopher Eames, Jean-Noël Chotard, Fabien Lalère, Vincent Seznec, Steffen Emge, Oliver Pecher, Clare P Grey, Christian Masquelier, and M Saiful Islam
Journal_of_the_American_Chemical_Society DOI: 10.1021/jacs.5b04444


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Investigating Li Microstructure Formation on Li Anodes for Lithium Batteries by in Situ 6 Li/ 7 Li NMR and SEM
Hee Jung Chang, Nicole M Trease, Andrew J Ilott, Dongli Zeng, Lin-Shu Du, Alexej Jerschow, and Clare P Grey
Journal_of_Physical_Chemistry_C DOI: 10.1021/acs.jpcc.5b03396


Cucurbit[8]uril directed stimuli-responsive supramolecular polymer brushes for dynamic surface engineering
Chi Hu, Feng Tian, Yu Zheng, Cindy Soo Yun Tan, Kevin R West, Oren A Scherman
Chemical_Science DOI: 10.1039/C5SC01496D


Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study
Torsten Roth, Vladislav Vasilenko, Hubert Wadepohl, Dominic S Wright, and Lutz H Gade
Inorganic_Chemistry DOI: 10.1021/acs.inorgchem.5b01292


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Defect-Tolerant Diffusion Channels for Mg 2+ Ions in Ribbon-Type Borates: Structural Insights into Potential Battery Cathodes MgVBO 4 and Mg x Fe 2– x B 2 O 5
Shou-Hang Bo, Clare P Grey, and Peter G Khalifah
Chemistry_of_Materials DOI: 10.1021/acs.chemmater.5b01040


Screening of Quinoline, 1,3-Benzoxazine, and 1,3-Oxazine-based Small Molecules Against Isolated Methionyl-tRNA Synthetase and A549 and HCT116 Cancer Cells Including an In Silico Binding Mode Analysis
Bharath Kumar, Chakrabhavi Dhananjaya Mohan, Shobith Rangappa, Tae-Hee Kang, Keerthy Hosadurga Kumar, Julian Fuchs, Kwon Nam Hoon, Andreas Bender, Sunghoon Kim, Salundi Basappa, Kanchugarakoppal S Rangappa
Organic_and_Biomolecular_Chemistry DOI: 10.1039/C5OB00791G


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Multiple Redox Modes in the Reversible Lithiation of High-Capacity, Peierls-Distorted Vanadium Sulfide
Sylvia Britto, Michal Leskes, Xiao Hua, Claire-Alice Hébert, Hyeon Suk Shin, Simon Clarke, Olaf Borkiewicz, Karena W Chapman, Ram Seshadri, Jaephil Cho, and Clare P Grey
Journal_of_the_American_Chemical_Society DOI: 10.1021/jacs.5b03395


, 2015-09-16, -


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, 2015-09-30, -


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Dependence on Crystal Size of the Nanoscale Chemical Phase Distribution and Fracture in Li x FePO 4
Young-Sang Yu, Chunjoong Kim, David A Shapiro, Maryam Farmand, Danna Qian, Tolek Tyliszczak, A L David Kilcoyne, Rich Celestre, Stefano Marchesini, John Joseph, Peter Denes, Tony Warwick, Fiona C Strobridge, Clare P Grey, Howard Padmore, Ying Shirley Meng, Robert Kostecki, and Jordi Cabana
Nano_Letters DOI: 10.1021/acs.nanolett.5b01314


Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study
Torsten Roth, Vladislav Vasilenko, Hubert Wadepohl, Dominic S Wright, and Lutz H Gade
Inorganic_Chemistry DOI: 10.1021/acs.inorgchem.5b01292


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, 2015-09-01, -


Reply to “Comment on ‘A Tensor-Free Method for the Structural and Dynamic Refinement of Proteins using Residual Dipolar Couplings’”
Carlo Camilloni and Michele Vendruscolo
Journal_of_Physical_Chemistry_B DOI: 10.1021/acs.jpcb.5b04166


, 2015-06-15, -


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NMR Study of Ion Dynamics and Charge Storage in Ionic Liquid Supercapacitors
Alexander C Forse, John M Griffin, Céline Merlet, Paul M Bayley, Hao Wang, Patrice Simon, and Clare P Grey
Journal_of_the_American_Chemical_Society DOI: 10.1021/jacs.5b03958


Spontaneous Local Symmetry Breaking: A Conformational Study of Glycine on Cu{311}
David C Madden, Israel Temprano, Marco Sacchi, and Stephen J Jenkins
Journal_of_Physical_Chemistry_C DOI: 10.1021/acs.jpcc.5b02349


, 2015-07-24, -


2 H and 27 Al Solid-State NMR Study of the Local Environments in Al-Doped 2-Line Ferrihydrite, Goethite, and Lepidocrocite
Jongsik Kim, Andrew J Ilott, Derek S Middlemiss, Natasha A Chernova, Nathan Pinney, Dane Morgan, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/acs.chemmater.5b00856


Joint Experimental and Computational 17 O and 1 H Solid State NMR Study of Ba 2 In 2 O 4 (OH) 2 Structure and Dynamics
Rıza Dervişoğlu, Derek S Middlemiss, Frédéric Blanc, Yueh-Lin Lee, Dane Morgan, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/acs.chemmater.5b00328


, 2015-07-22, -


, 2015-07-22, -


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, 2015-07-27, -


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Structure and Dynamics of GeoCyp: A Thermophilic Cyclophilin with a Novel Substrate Binding Mechanism That Functions Efficiently at Low Temperatures
Michael J Holliday, Carlo Camilloni, Geoffrey S Armstrong, Nancy G Isern, Fengli Zhang, Michele Vendruscolo, and Elan Z Eisenmesser
Biochemistry DOI: 10.1021/acs.biochem.5b00263


, 2015-08-10, -


, 2015-08-17, -


Equilibrium Molecular Thermodynamics from Kirkwood Sampling
Sandeep Somani, Yuko Okamoto, Andrew J Ballard, and David J Wales
Journal_of_Physical_Chemistry_B DOI: 10.1021/acs.jpcb.5b01800


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Quasi-combinatorial energy landscapes for nanoalloy structure optimisation
Dmitri Schebarchov, David J Wales
PCCP DOI: 10.1039/C5CP01198A


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Cocrystal Formation through Mechanochemistry: from Neat and Liquid-Assisted Grinding to Polymer-Assisted Grinding
Dr Dritan Hasa, Gabriela Schneider Rauber, Prof Dario Voinovich and Prof William Jones
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201501638


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, 2015-07-30, -


, 2015-08-24, -


Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces
Mark D Eddleston, Katarzyna E Hejczyk, Andrew M C Cassidy, Hugh P G Thompson, Graeme M Day, and William Jones
Crystal_Growth_and_Design DOI: 10.1021/acs.cgd.5b00295


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, 2015-08-03, -


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Mechanism of the Delithiation/Lithiation Process in LiFe 0.4 Mn 0.6 PO 4 : in Situ and ex Situ Investigations on Long-Range and Local Structures
Ilham Bezza, Maximilian Kaus, Ralf Heinzmann, Murat Yavuz, Michael Knapp, Stefan Mangold, Stephen Doyle, Clare P Grey, Helmut Ehrenberg, Sylvio Indris, and Ismael Saadoune
Journal_of_Physical_Chemistry_C DOI: 10.1021/jp513032r


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Structures and Energy Landscapes of Hydrated Sulfate Clusters
Lewis C Smeeton, James D Farrell, Mark T Oakley, David J Wales, and Roy L Johnston
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/acs.jctc.5b00151


, 2015-05-27, -


Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A Viruses
Cheng Shang, Chris S Whittleston, Kyle H Sutherland-Cash, and David J Wales
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct5010565


, 2015-05-27, -


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- and Li-Storage Capacity
Timothy C King, Peter D Matthews, Hugh Glass, Jonathan A Cormack, Dr Juan Pedro Holgado, Dr Michal Leskes, Dr John M Griffin, Dr Oren A Scherman, Dr Paul D Barker, Prof Clare P Grey, Dr Siân E Dutton, Prof Richard M Lambert, Dr Gary Tustin, Prof Ali Alavi and Prof Dominic S Wright
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201412200


, 2015-07-02, -


Unfolding the contents of sub-nm plasmonic gaps using normalising plasmon resonance spectroscopy
Bart de Nijs, Richard W Bowman, Lars O Herrmann, Felix Benz, Steve J Barrow, Jan Mertens, Daniel O Sigle, Rohit Chikkaraddy, Anna Eiden, Andrea Ferrari, Oren A Scherman, Jeremy J Baumberg
Faraday_Discussions DOI: 10.1039/C4FD00195H


, 2015-09-29, -


Ordered and Disordered Polymorphs of Na(Ni 2/3 Sb 1/3 )O 2 : Honeycomb-Ordered Cathodes for Na-Ion Batteries
Jeffrey Ma, Shou-Hang Bo, Lijun Wu, Yimei Zhu, Clare P Grey, and Peter G Khalifah
Chemistry_of_Materials DOI: 10.1021/cm504339y


Highlights from Faraday discussion 170: Challenges and opportunities of modern mechanochemistry, Montreal, Canada, 2014
Tomislav Friscic, Stuart L James, Elena V Boldyreva, Carsten Bolm, William Jones, James Mack, Jonathan W Steed, Kenneth S Suslick
Chemical_Communications DOI: 10.1039/C5CC90113H


Mapping the Inhomogeneous Electrochemical Reaction Through Porous LiFePO 4 -Electrodes in a Standard Coin Cell Battery
Fiona C Strobridge, Bernardo Orvananos, Mark Croft, Hui-Chia Yu, Rosa Robert, Hao Liu, Zhong Zhong, Thomas Connolley, Michael Drakopoulos, Katsuyo Thornton, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/cm504317a


Characterization of the Dynamics in the Protonic Conductor CsH 2 PO 4 by 17 O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
Gunwoo Kim, John M Griffin, Frédéric Blanc, Sossina M Haile, and Clare P Grey
Journal_of_the_American_Chemical_Society DOI: 10.1021/jacs.5b00280


- and Li-Storage Capacity
Timothy C King, Peter D Matthews, Hugh Glass, Jonathan A Cormack, Dr Juan Pedro Holgado, Dr Michal Leskes, Dr John M Griffin, Dr Oren A Scherman, Dr Paul D Barker, Prof Clare P Grey, Dr Siân E Dutton, Prof Richard M Lambert, Dr Gary Tustin, Prof Ali Alavi and Prof Dominic S Wright
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201410570


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Simple fluorinated moiety insertion on A[small beta] 16-23 peptide for stain-free TEM imaging
Silvia Sonzini, Samuel T Jones, Zarah Walsh, Oren A Scherman
Analyst DOI: 10.1039/C4AN02278E


, 2015-05-12, -


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Mechanistic Insights into a BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Pictet–Spengler Reaction
Lois M Overvoorde, Matthew N Grayson, Yi Luo, and Jonathan M Goodman
Journal_of_Organic_Chemistry DOI: 10.1021/jo5028134


, 2015-05-11, -


, 2015-08-07, -


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Surface-immobilised micelles via cucurbit[8]uril-rotaxanes for solvent-induced burst release
Chi Hu, Yu Zheng, Ziyi Yu, Chris Abell, Oren A Scherman
Chemical_Communications DOI: 10.1039/C5CC00121H


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Analyzing Multitarget Activity Landscapes Using Protein–Ligand Interaction Fingerprints: Interaction Cliffs
Oscar Méndez-Lucio, Albert J Kooistra, Chris de Graaf, Andreas Bender, and José L Medina-Franco
Journal_of_Chemical_Information_and_Modeling DOI: 10.1021/ci500721x


, 2015-08-13, -


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Molecular Simulation Study of Hydrated Na-Rectorite
Jinhong Zhou, Edo S Boek, Jianxi Zhu, Xiancai Lu, Michiel Sprik, and Hongping He
Langmuir DOI: 10.1021/la503900h


, 2015-05-21, -


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Asymmetric Boronate Addition to o -Quinone Methides: Ligand Exchange, Solvent Effects, and Lewis Acid Catalysis
Matthew N Grayson and Jonathan M Goodman
Journal_of_Organic_Chemistry DOI: 10.1021/jo502616a


, 2015-06-04, -


, 2015-04-20, -


, 2015-09-21, -


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Elucidation of the Local and Long-Range Structural Changes that Occur in Germanium Anodes in Lithium-Ion Batteries
Hyeyoung Jung, Phoebe K Allan, Yan-Yan Hu, Olaf J Borkiewicz, Xiao-Liang Wang, Wei-Qiang Han, Lin-Shu Du, Chris J Pickard, Peter J Chupas, Karena W Chapman, Andrew J Morris, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/cm504312x


, 2015-06-12, -


, 2015-10-05, -


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, 2015-05-13, -


Analysis of the hierarchical structure of the B subtilis transcriptional regulatory network
Santhust Kumar, Michele Vendruscolo, Amit Singh, Dhiraj Kumar, Areejit Samal
Molecular_BioSystems DOI: 10.1039/C4MB00298A


The Most Reactive Amide As a Transition-State Mimic For cis – trans Interconversion
Igor V Komarov, Stanislav Yanik, Aleksandr Yu Ishchenko, John E Davies, Jonathan M Goodman, and Anthony J Kirby
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja511460a


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, 2015-09-14, -


Base-Mediated Cascade Rearrangements of Aryl-Substituted Diallyl Ethers
Jolene P Reid, Catherine A McAdam, Adam J S Johnston, Matthew N Grayson, Jonathan M Goodman, and Matthew J Cook
Journal_of_Organic_Chemistry DOI: 10.1021/jo502403n


, 2015-08-25, -


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Energy Landscapes, Folding Mechanisms, and Kinetics of RNA Tetraloop Hairpins
Debayan Chakraborty, Rosana Collepardo-Guevara, and David J Wales
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja5100756


, 2015-04-17, -


Interfacial assembly of dendritic microcapsules with host–guest chemistry
Yu Zheng, Ziyi Yu, Richard M Parker, Yuchao Wu, Chris Abell, Oren A Scherman
Nature_Communications DOI: 10.1038/ncomms6772


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, 2015-04-21, -


Dynamic encoding of face information in the human fusiform gyrus
Avniel Singh Ghuman, Nicolas M Brunet, Yuanning Li, Roma O Konecky, John A Pyles, Shawn A Walls, Vincent Destefino, Wei Wang, R Mark Richardson
Nature_Communications DOI: 10.1038/ncomms6672


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Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
Samuel T Chill, Jacob Stevenson, Victor Ruehle, Cheng Shang, Penghao Xiao, James D Farrell, David J Wales, and Graeme Henkelman
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct5008718


β-NaMnO 2 : A High-Performance Cathode for Sodium-Ion Batteries
Juliette Billaud, Raphaële J Clément, A Robert Armstrong, Jesús Canales-Vázquez, Patrick Rozier, Clare P Grey, and Peter G Bruce
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja509704t


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, 2014-11-23, -


Aqueous Transition-Metal Cations as Impurities in a Wide Gap Oxide: The Cu 2+ /Cu + and Ag 2+ /Ag + Redox Couples Revisited
Xiandong Liu, Jun Cheng, and Michiel Sprik
Journal_of_Physical_Chemistry_B DOI: 10.1021/jp506691h


, 2015-05-19, -


, 2015-08-19, -


Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations
Andrew J Ballard and David J Wales
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct500797a


, 2015-06-04, -


, 2015-07-02, -


A Relationship between the Transient Structure in the Monomeric State and the Aggregation Propensities of α-Synuclein and β-Synuclein
Jane R Allison, Robert C Rivers, John C Christodoulou, Michele Vendruscolo, and Christopher M Dobson
Biochemistry DOI: 10.1021/bi5009326


, 2015-01-21, -


, 2015-05-21, -


Defining Molecular Initiating Events in the Adverse Outcome Pathway Framework for Risk Assessment
Timothy E H Allen, Jonathan M Goodman, Steve Gutsell, and Paul J Russell
Chemical_Research_in_Toxicology DOI: 10.1021/tx500345j


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Ab Initio Structure Search and in Situ 7 Li NMR Studies of Discharge Products in the Li–S Battery System
Kimberly A See, Michal Leskes, John M Griffin, Sylvia Britto, Peter D Matthews, Alexandra Emly, Anton Van der Ven, Dominic S Wright, Andrew J Morris, Clare P Grey, and Ram Seshadri
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja508982p


, , -


1 , 2015-05-21, -


, 2015-08-21, -


, 2015-03-25, -


n-type chalcogenides by ion implantation
Mark A Hughes, Yanina Fedorenko, Behrad Gholipour, Jin Yao, Tae-Hoon Lee, Russell M Gwilliam, Kevin P Homewood, Steven Hinder, Daniel W Hewak, Stephen R Elliott, Richard J Curry
Nature_Communications DOI: 10.1038/ncomms6346


Direct Observation of Intermediates in a Thermodynamically Controlled Solid-State Dynamic Covalent Reaction
Ana M Belenguer, Giulio I Lampronti, David J Wales, and Jeremy K M Sanders
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja500707z


, 2015-08-19, -


, , -


Sonocrystallization Yields Monoclinic Paracetamol with Significantly Improved Compaction Behavior
Dr Dejan-Krešimir Bučar, Dr James A Elliott, Dr Mark D Eddleston, Dr Jeremy K Cockcroft and Prof William Jones
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201408894


, 2015-05-21, -


Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
Jun Cheng, Xiandong Liu, Joost VandeVondele, Marialore Sulpizi, and Michiel Sprik
Accounts_of_Chemical_Research DOI: 10.1021/ar500268y


, 2015-05-21, -


Identifying the Structure of the Intermediate, Li 2/3 CoPO 4 , Formed during Electrochemical Cycling of LiCoPO 4
Fiona C Strobridge, Raphaële J Clément, Michal Leskes, Derek S Middlemiss, Olaf J Borkiewicz, Kamila M Wiaderek, Karena W Chapman, Peter J Chupas, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/cm502680w


, 2015-05-21, -


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, 2015-06-03, -


, 2015-03-30, -


Solid-state photoreactivity of 9-substituted acridizinium bromide salts
Samuel A Stratford, Mihails Arhangelskis, Dejan-Kresimir Bucar, William Jones
CrystEngComm DOI: 10.1039/C4CE01622J


, , -


, 2015-03-03, -


Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory
Yanchuan Zhang, Judith B Rommel, Marko T Cvitas, Stuart C Althorpe
PCCP DOI: 10.1039/C4CP03235G


, 2015-02-09, -


Optimizing the Selectivity of Surface-Adsorbing Multivalent Polymers
Nicholas B Tito and Daan Frenkel
Macromolecules DOI: 10.1021/ma5014918


, 2015-07-28, -


, 2015-05-21, -


1 , , -


Polypharmacology Modelling Using Proteochemometrics (PCM): Recent Methodological Developments, Applications to Target Families, and Future Prospects
Isidro Cortes-Ciriano, Qurrat ul Ain, Vigneshwari Subramanian, Bart Lenselink, Oscar Mendez-Lucio, AP IJzerman, Gerd Wohlfahrt, Peteris Prusis, Therese E Malliavin, Gerard van Westen, Andreas Bender
MedChemComm DOI: 10.1039/C4MD00216D


, , -


, 2015-08-25, -


, 2015-08-24, -


, , -


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, , -


, 2015-06-04, -


, 2015-07-06, -


, 2015-06-22, -


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, 2015-05-21, -


Modelling ligand selectivity of Serine Proteases using integrative Proteochemometric approaches improves¬ model performance and allows the multi-target dependent interpretation of features
Qurrat ul Ain, Oscar Mendez-Lucio, Isidro Cortes-Ciriano, Therese E Malliavin, Gerard J.P van Westen, Andreas Bender
Integrative_Biology DOI: 10.1039/C4IB00175C


Connecting Gene Expression Data from Connectivity Map and In Silico Target Predictions For Small Molecule Mechanism-of-Action Analysis
Aakash Chavan Ravindranath, Nolen Perualila-Tan, Kasim Adetayo, Georgios Drakakis, Sonia Liggi, Suzanne Brewerton, Daniel Mason, Mike Bodkin, David Evans, Aditya Bhagwat, Willem Talloen, Hinrich Gohlmann, Ziv Shkedy, Andreas Bender
Molecular_BioSystems DOI: 10.1039/C4MB00328D


, 2015-01-20, -


, 2015-03-24, -


, 2015-03-19, -


, 2015-04-30, -


, , -


Addition of C-C and C-H Bonds by Pincer-Iridium Complexes: a Combined Experimental and Computational Study
David A Laviska, Changjian Guan, Thomas J Emge, Miles Wilklow-Marnell, William W Brennessel, William Jones, Karsten Krogh-Jespersen, Alan S Goldman
Dalton_Transactions DOI: 10.1039/C4DT02043J


, 2015-09-23, -


Relationships between Mn 3+ Content, Structural Ordering, Phase Transformation, and Kinetic Properties in LiNi x Mn 2– x O 4 Cathode Materials
Hugues Duncan, Bin Hai, Michal Leskes, Clare P Grey, and Guoying Chen
Chemistry_of_Materials DOI: 10.1021/cm502607v


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Topotactic elimination of water across a C-C ligand bond in a dense 3-D metal-organic framework
Hamish H.-M Yeung, Monica Kosa, John M Griffin, Clare P Grey, Dan T Major, Anthony K Cheetham
Chemical_Communications DOI: 10.1039/C4CC06136E


, 2015-04-22, -


, , -


FD 170 Introductory Lecture:
William Jones
Faraday_Discussions DOI: 10.1039/C4FD00162A


, , -


, 2015-10-15, -


Facile Method for Preparing Surface-Mounted Cucurbit[8]uril-Based Rotaxanes
Chi Hu, Yang Lan, Feng Tian, Kevin R West, and Oren A Scherman
Langmuir DOI: 10.1021/la5026125


, 2015-05-12, -


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Drug, , -


, 2015-07-06, -


, 2015-03-30, -


, 2015-05-11, -


, 2015-05-18, -


Bayesian Inference of Accurate Population Sizes and FRET Efficiencies from Single Diffusing Biomolecules
Rebecca R Murphy, George Danezis, Mathew H Horrocks, Sophie E Jackson, and David Klenerman
Analytical_Chemistry DOI: 10.1021/ac501188r


, 2015-08-27, -


Supramolecular self-assembled network formation containing NBr halogen bonds in physisorbed overlayers
Adam Y Brewer, Marco Sacchi, Julia E Parker, Chris L Truscott, Stephen J Jenkins, Stuart M Clarke
PCCP DOI: 10.1039/C4CP03379E


, 2015-01-20, -


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, 2015-03-30, -


Self-Organized Overlayers Formed by Alanine on Cu{311} Surfaces
David C Madden, Israel Temprano, Marco Sacchi, Maria Blanco-Rey, Stephen J Jenkins, and Stephen M Driver
Journal_of_Physical_Chemistry_C DOI: 10.1021/jp505636v


FD 176: Ion Counting in Supercapacitor Electrodes using NMR Spectroscopy
John M Griffin, Alexander C Forse, Hao Wang, Nicole M Trease, Pierre-Louis Taberna, Patrice Simon, Clare P Grey
Faraday_Discussions DOI: 10.1039/C4FD00138A


Multinuclear
Andrew J Ilott, Nicole M Trease, Clare P Grey, Alexej Jerschow
Nature_Communications DOI: 10.1038/ncomms5536


Threading plasmonic nanoparticle strings with light
Lars O Herrmann, Ventsislav K Valev, Christos Tserkezis, Jonathan S Barnard, Setu Kasera, Oren A Scherman, Javier Aizpurua, Jeremy J Baumberg
Nature_Communications DOI: 10.1038/ncomms5568


, , -


, 2015-05-19, -


Activation Energies Control the Macroscopic Properties of Physically Cross-Linked Materials
Dr Eric A Appel, Rebecca A Forster, Dr Alexandros Koutsioubas, Prof Chris Toprakcioglu and Prof Oren A Scherman
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201403192


Dr Jun Cheng, Dr Xiandong Liu, Dr John A Kattirtzi, Dr Joost VandeVondele and Prof.Dr Michiel Sprik
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201405648


Energy Landscapes of Planar Colloidal Clusters
John William Roger Morgan, David J Wales
Nanoscale DOI: 10.1039/C4NR02670E


, 2015-05-29, -


, 2015-05-21, -


, , -


, 2015-09-24, -


Shape-defined nanodimers by tailored heterometallic epitaxy
Carlos A Garcia-Negrete, Teresa C Rojas, Benjamin R Knappett, David A Jefferson, Andrew E H Wheatley, Asuncion Fernandez
Nanoscale DOI: 10.1039/C4NR01815J


, 2015-08-19, -


Structure and Properties of DNA in Apolar Solvents
Annalisa Arcella, Guillem Portella, Rosana Collepardo-Guevara, Debayan Chakraborty, David J Wales, and Modesto Orozco
Journal_of_Physical_Chemistry_B DOI: 10.1021/jp503816r


Analysis of Charged State Stability for Monoclinic LiMnBO 3 Cathode
Jae Chul Kim, Xin Li, Charles J Moore, Shou-Hang Bo, Peter G Khalifah, Clare P Grey, and Gerbrand Ceder
Chemistry_of_Materials DOI: 10.1021/cm5014174


Comprehensive Study of the CuF 2 Conversion Reaction Mechanism in a Lithium Ion Battery
Xiao Hua, Rosa Robert, Lin-Shu Du, Kamila M Wiaderek, Michal Leskes, Karena W Chapman, Peter J Chupas, and Clare P Grey
Journal_of_Physical_Chemistry_C DOI: 10.1021/jp503902z


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1 , , -


, 2014-09-19, -


, 2014-07-11, -


, 2015-09-30, -


Temperature- and Voltage-Induced Ligand Rearrangement of a Dynamic Electroluminescent Metallopolymer
Demet Asil, Dr Jonathan A Foster, Dr Asit Patra, Dr Xavier de Hatten, Dr Jesús del Barrio, Dr Oren A Scherman, Prof Jonathan R Nitschke and Prof Richard H Friend
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201404186


, 2015-05-13, -


Erratum for “In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window”
Alexios Koutsoukas, Robert Lowe, Yasaman KalantarMotamedi, Hamse Y Mussa, Werner Klaffke, John B O Mitchell, Robert C Glen, and Andreas Bender
Journal_of_Chemical_Information_and_Modeling DOI: 10.1021/ci500255v


, , -


Efficient Host–Guest Energy Transfer in Polycationic Cyclophane–Perylene Diimide Complexes in Water
Seán T J Ryan, Jesús Del Barrio, Indrajit Ghosh, Frank Biedermann, Alexandra I Lazar, Yang Lan, Roger J Coulston, Werner M Nau, and Oren A Scherman
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja5032437


Statistical Mechanics of the Denatured State of a Protein Using Replica-Averaged Metadynamics
Carlo Camilloni and Michele Vendruscolo
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja5027584


, 2015-04-21, -


, 2015-04-23, -


, 2015-04-23, -


The derivative discontinuity of the exchange-correlation functional
Paula Mori-Sanchez, Aron J Cohen
PCCP DOI: 10.1039/C4CP01170H


Structures of Delithiated and Degraded LiFeBO 3 , and Their Distinct Changes upon Electrochemical Cycling
Shou-Hang Bo, Kyung-Wan Nam, Olaf J Borkiewicz, Yan-Yan Hu, Xiao-Qing Yang, Peter J Chupas, Karena W Chapman, Lijun Wu, Lihua Zhang, Feng Wang, Clare P Grey, and Peter G Khalifah
Inorganic_Chemistry DOI: 10.1021/ic500169g


, 2015-05-20, -


A Tensor-Free Method for the Structural and Dynamical Refinement of Proteins using Residual Dipolar Couplings
Carlo Camilloni and Michele Vendruscolo
Journal_of_Physical_Chemistry_B DOI: 10.1021/jp5021824


, 2015-08-03, -


, 2015-05-14, -


, 2015-05-14, -


, 2015-03-19, -


Direct observation of the three regions in
Giuliana Fusco, Alfonso De Simone, Tata Gopinath, Vitaly Vostrikov, Michele Vendruscolo, Christopher M Dobson, Gianluigi Veglia
Nature_Communications DOI: 10.1038/ncomms4827


, 2015-04-13, -


, 2014-07-10, -


Solute–Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional Theory
Daniel Opalka and Michiel Sprik
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct5002889


, 2015-05-12, -


, 2014-11-03, -


Three-dimensional Characterization of Electrodeposited Lithium Microstructures using Synchrotron X-ray Phase Contrast Imaging
David Samuel Eastwood, Paul M Bayley, Hee Jung Chang, Oluwadamilola O Taiwo, Joan Vila-Comamala, Dan Brett, Christoph Rau, Philip J Withers, Paul Shearing, Clare P Grey, Peter D Lee
Chemical_Communications DOI: 10.1039/C4CC03187C


Supramolecular colloidosomes: fabrication, characterisation and triggered release of cargo
Godwin Stephenson, Richard M Parker, Yang Lan, Ziyi Yu, Oren A Scherman, Chris Abell
Chemical_Communications DOI: 10.1039/C4CC01479K


, 2015-10-21, -


, 2015-09-15, -


, 2014-10-21, -


, 2015-05-11, -


, 2014-09-02, -


, 2015-04-09, -


Understanding the Influence of Codon Translation Rates on Cotranslational Protein Folding
Edward P O’Brien, Prajwal Ciryam, Michele Vendruscolo, and Christopher M Dobson
Accounts_of_Chemical_Research DOI: 10.1021/ar5000117


, 2015-07-06, -


, 2015-03-30, -


Supramolecular Chemistry at Interfaces: Host–Guest Interactions for Fabricating Multifunctional Biointerfaces
Hui Yang, Bin Yuan, and Xi Zhang , Oren A Scherman
Accounts_of_Chemical_Research DOI: 10.1021/ar500105t


, 2015-08-24, -


Effect of Inert Tails on the Thermodynamics of DNA Hybridization
Lorenzo Di Michele, Bortolo M Mognetti, Taiki Yanagishima, Patrick Varilly, Zachary Ruff, Daan Frenkel, and Erika Eiser
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja500027v


Design principles for Bernal spirals and helices with tunable pitch
David J Wales, Dwaipayan Chakrabarti, Halim Kusumaatmaja, Szilard Fejer
Nanoscale DOI: 10.1039/C4NR00324A


Nanoparticle Organization in Sandwiched Polymer Brushes
Tine Curk, Francisco J Martinez-Veracoechea, Daan Frenkel, and Jure Dobnikar
Nano_Letters DOI: 10.1021/nl500449x


1 , , -


, 2015-07-10, -


, 2015-03-30, -


Local Structure and Dynamics in the Na Ion Battery Positive Electrode Material Na 3 V 2 (PO 4 ) 2 F 3
Zigeng Liu, Yan-Yan Hu, Matthew T Dunstan, Hua Huo, Xiaogang Hao, Huan Zou, Guiming Zhong, Yong Yang, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/cm403728w


Supramolecular Polymerization Promoted and Controlled through Self-sorting
Zehuan Huang, Liulin Yang, Yiliu Liu, Prof Zhiqiang Wang, Dr Oren A Scherman and Prof Xi Zhang
Angewandte_Chemie_International_Edition DOI: 10.1002/anie.201402817


Stability of Bicelles: A Simulation Study
Robert Vácha and Daan Frenkel
Langmuir DOI: 10.1021/la4048159


Symmetry Breaking and Broken Ergodicity in Full Configuration Interaction Quantum Monte Carlo
Robert E Thomas, Catherine Overy, George H Booth, and Ali Alavi
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct400835u


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Ring Current Effects: Factors Affecting the NMR Chemical Shift of Molecules Adsorbed on Porous Carbons
Alexander C Forse, John M Griffin, Volker Presser, Yury Gogotsi, and Clare P Grey
Journal_of_Physical_Chemistry_C DOI: 10.1021/jp502387x


ALMOST: An all atom molecular simulation toolkit for protein structure determination
Biao Fu, Aleksandr B Sahakyan, Carlo Camilloni, Gian Gaetano Tartaglia, Emanuele Paci, Amedeo Caflisch, Michele Vendruscolo and Andrea Cavalli
Journal_of_Computational_Chemistry DOI: 10.1002/jcc.23588


, 2015-04-13, -


, 2015-05-11, -


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Clusters of Coarse-Grained Water Molecules
James D Farrell and David J Wales
Journal_of_Physical_Chemistry_A DOI: 10.1021/jp4119666


, 2015-05-22, -


, 2014-05-28, -


, 2014-05-28, -


Identifying Trapped Electronic Holes at the Aqueous TiO 2 Interface
Jun Cheng, Joost VandeVondele, and Michiel Sprik
Journal_of_Physical_Chemistry_C DOI: 10.1021/jp500769q


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1 , , -


Co-adsorption of water and glycine on Cu{110}
Marco Sacchi, Stephen J Jenkins
PCCP DOI: 10.1039/C3CP55094J


, 2015-05-27, -


Biofragments: An Approach towards Predicting Protein Function Using Biologically Related Fragments and its Application to Mycobacterium tuberculosis CYP126
Dr Sean A Hudson, Dr Ellene H Mashalidis, Dr Andreas Bender, Dr Kirsty J McLean, Prof Andrew W Munro and Prof Chris Abell
ChemBioChem DOI: 10.1002/cbic.201300697


, 2014-04-11, -


Proton Transfer Pathways, Energy Landscape, and Kinetics in Creatine–Water Systems
Olga Ivchenko, Chris S Whittleston, Joanne M Carr, Petra Imhof, Steffen Goerke, Peter Bachert, and David J Wales
Journal_of_Physical_Chemistry_B DOI: 10.1021/jp410172k


Chemistry, Geometry, and Defects in Two Dimensions
David J Wales
ACS_Nano DOI: 10.1021/nn500645r


Designing stimulus-sensitive colloidal walkers
Francisco J Martinez-Veracoechea, Bortolo M Mognetti, Stefano Angioletti-Uberti, Patrick Varilly, Daan Frenkel, Jure Dobnikar
Soft_Matter DOI: 10.1039/C3SM53096E


, 2014-10-27, -


Modeling the Oxygen Evolution Reaction on Metal Oxides: The Infuence of Unrestricted DFT Calculations
Rik V Mom, Jun Cheng, Marc T M Koper, and Michiel Sprik
Journal_of_Physical_Chemistry_C DOI: 10.1021/jp409373c


, 2014-10-09, -


, 2014-06-09, -


, 2015-10-15, -


Supramolecular polymeric peptide amphiphile vesicles for the encapsulation of basic fibroblast growth factor
Xian Jun Loh, Jesus del Barrio, Tung-Chun Lee, Oren A Scherman
Chemical_Communications DOI: 10.1039/C3CC49074B


, 2014-10-15, -


A Conformational Ensemble Derived Using NMR Methyl Chemical Shifts Reveals a Mechanical Clamping Transition That Gates the Binding of the HU Protein to DNA
Arvind Kannan, Carlo Camilloni, Aleksandr B Sahakyan, Andrea Cavalli, and Michele Vendruscolo
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja4105396


, 2015-04-09, -


, 2014-09-08, -


, 2014-12-03, -


, 2015-05-11, -


, 2014-10-22, -


Comparative Mode-of-Action Analysis Following Manual and Automated Phenotype Detection in Xenopus laevis
Georgios Drakakis, Adam Hendry, Kimberley Hanson, Suzanne Brewerton, Mike Bodkin, David Evans, Grant Wheeler, Andreas Bender
MedChemComm DOI: 10.1039/C3MD00313B


, 2014-10-21, -


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Superselective Targeting Using Multivalent Polymers
Galina V Dubacheva, Tine Curk, Bortolo M Mognetti, Rachel Auzély-Velty, Daan Frenkel, and Ralf P Richter
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja411138s


Self-Assembly and Photoinduced Optical Anisotropy in Dendronized Supramolecular Azopolymers
Jesús del Barrio, Eva Blasco, Chris Toprakcioglu, Alexandros Koutsioubas, Oren A Scherman, Luis Oriol, and Carlos Sánchez-Somolinos
Macromolecules DOI: 10.1021/ma402369p


, 2014-12-01, -


, 2015-02-07, -


A Kinetic Approach to the Sequence–Aggregation Relationship in Disease-Related Protein Assembly
Bogdan Barz, David J Wales, and Birgit Strodel
Journal_of_Physical_Chemistry_B DOI: 10.1021/jp412648u


, 2014-10-21, -


Identifying the Critical Role of Li Substitution in P2–Na x [Li y Ni z Mn 1– y – z ]O 2 (0 < x , y , z < 1) Intercalation Cathode Materials for High-Energy Na-Ion Batteries
Jing Xu, Dae Hoe Lee, Raphaële J Clément, Xiqian Yu, Michal Leskes, Andrew J Pell, Guido Pintacuda, Xiao-Qing Yang, Clare P Grey, and Ying Shirley Meng
Chemistry_of_Materials DOI: 10.1021/cm403855t


, 2014-12-29, -


Kinetic modelling indicates that fast-translating codons can coordinate cotranslational protein folding by avoiding misfolded intermediates
Edward P O’Brien, Michele Vendruscolo, Christopher M Dobson
Nature_Communications DOI: 10.1038/ncomms3988


, 2015-10-26, -


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, 2014-08-31, -


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1 , , -The Journal of Physical Chemistry C


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© Goodman Group, 2005-2015; privacy

department of chemistry University of Cambridge