Items where Division is "Current Faculties > Faculty of Engineering and Physical Sciences > Chemistry and Chemical Engineering > Computational Systems Chemistry
Chemistry and Chemical Engineering > Computational Systems Chemistry" and Year is 2019

Group by: No Grouping | Authors/Creators | Item Type

Number of items: 57.

Article

Atom-projected and angular momentum resolved density of states in the ONETEP code - Jolyon Aarons, Lucas Garcia Verga, Nicholas D.M. Hine and Chris-Kriton Skylaris

Type: Article | 2019

Quantum mechanical MRI simulations: Solving the matrix dimension problem - Ahmed J. Allami, Maria Grazia Concilio, Pavan Lally and Ilya Kuprov

Type: Article | 2019

The lazy life of lipid-linked oligosaccharides in all life domain - Pablo R. Arantes, Conrado Pedebos, Marcelo D. Polêto, Laércio Pol-Fachin and Hugo Verli

Type: Article | 2019

Binding From both sides: TolR and full-length OmpA bind and maintain the local structure of the E. coli cell wall - Alister Boags, Firdaus Samsudin and Syma Khalid

Type: Article | 2019

Details of hydrophobic entanglement between small molecules and Braun’s lipoprotein within the cavity of the bacterial chaperone LolA - Alister Boags, Firdaus Samsudin and Syma Khalid

Type: Article | 2019

Aromatic 19F-13C TROSY: a background-free approach to probe biomolecular structure, function, and dynamics - Andras Boeszoermenyi, Sandeep Chhabra, Abhinav Dubey, Denitsa L. Radeva, Nikola T. Burdzhiev, Christo D. Chanev, Ognyan I. Petrov, Vladimir M. Gelev, Meng Zhang, Clemens Anklin, Helena Kovacs, Gerhard Wagner, Ilya Kuprov, Koh Takeuchi and Haribabu Arthanari

Type: Article | 2019

How does polymorphism affect the interfacial charge-transfer states in organic photovoltaics? - Gabriele Boschetto, Michal Krompiec and Chris-Kriton Skylaris

Type: Article | 2019

Taking FAIR on the ChIN: The Chemistry Implementation Network - Simon J. Coles, Jeremy G. Frey, Egon Willighagen and Stuart J. Chalk

Type: Article | 2019

Diffusional attenuation during soft pulses: A Zangger-Sterk pure shift iDOSY experiment - Maria Grazia Concilio, Peter Kiraly and Gareth A. Morris

Type: Article | 2019

14N overtone NMR under MAS: signal enhancement using cross-polarization methods - Maria Concistre, Ilya Kuprov, Ibraheem M. Haies, Philip Williamson and Marina Carravetta

Type: Article | 2019

Mining predicted crystal structure landscapes with high throughput crystallisation: Old molecules, new insights - Peng Cui, David P. Mcmahon, Peter Spackman, Ben M. Alston, Marc A. Little, Graeme M. Day and Andrew I. Cooper

Type: Article | 2019

Understanding the formation of apremilast cocrystals - Marta Dudek, Ewelina Wielgus, Piotr Paluch, Justyna Sniechowska, Maciej Kostrzewa, Graeme M. Day, Grzegorz D. Bujacz and Marek J. Potrzebowski

Type: Article | 2019

Exploring the multi-minima behavior of small molecule crystal polymorphs at finite temperature - Eric C. Dybeck, David P. Mcmahon, Graeme M. Day and Michael R. Shirts

Type: Article | 2019

Mutually polarizable QM/MM model with in situ optimized localized basis functions - Jacek Dziedzic, Teresa Head-Gordon, Martin Head-Gordon and Chris-Kriton Skylaris

Type: Article | 2019

Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports - Tom Ellaby, Ludovic Briquet, Misbah Sarwar, David Thompsett and Chris-Kriton Skylaris

Type: Article | 2019

Combining molecular and spin dynamics simulations with solid-state NMR: a case study of amphiphilic lysine-leucine repeat peptide aggregates - Prashant Siva Emani, Yeneneh Y. Yimer, Stephen K. Davidowski, Rachel N. Gebhart, Helen E. Ferreira, Ilya Kuprov, Jim Pfaendtner and Gary P. Drobny

Type: Article | 2019

From concept to crystals via prediction: Multi‐component organic cage pots by social selfsorting - Rebecca L. Greenaway, Valentina Santolinoi, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael E. Briggs, Graeme M. Day, Andrew I. Cooper and Kim Jelfs

Type: Article | 2019

Synthesis and conformational properties of 3,4-difluoro-L-prolines - Gert-Jan Hofman, Emile Ottoy, Mark Light, Bruno Kieffer, José C. Martins, Ilya Kuprov, Davy Sinnaeve and Bruno Linclau

Type: Article | 2019

Rapid structure determination of molecular solids using chemical shifts directed by unambiguous prior constraints - Albert Hofstetter, Martins Balodis, Federico M. Paruzzo, Cory M. Widdifield, Gabriele Stevanato, Arthur C. Pinon, Peter Bygrave, Graeme M. Day and Lyndon Emsley

Type: Article | 2019

Monitoring water contamination in jet fuel using silica-based Bragg grating refractometry - Christopher Holmes, Naruo Yoshikawa, Russell Minns, Greg Blanchard-Emmerson, Sam Watts, William Brocklesby, Jeremy Frey and Peter Smith

Type: Article | 2019

Mechanism of the Os-catalyzed oxidative cyclization of 1,5-dienes - Aqeel Hussein, Maximillian Phipps, Chris-Kriton Skylaris and Richard C.D. Brown

Type: Article | 2019

Quantitative analysis of Q2 14N quadrupolar coupling using 1H detected 14N solid-state NMR† - James Jarvis, Maria Concistre, Ibraheem Haies, Richard Bounds, Ilya Kuprov, Marina Carravetta and Philip Williamson

Type: Article | 2019

The role of O-antigen in the response to mechanical stress of the E. coli outer membrane: Insights from coarse-grained MD simulations - Damien Jefferies, Jonathan Shearer and Syma Khalid

Type: Article | 2019

Too many tags spoil the metadata: Investigating the knowledge management of scientific research with semantic web technologies - Samantha Kanza, Nicholas Gibbins and Jeremy G. Frey

Type: Article | 2019

Coherence transfer delay optimisation in PSYCOSY experiments - Alan M. Kenwright, Juan A. Aguilar, Banabithi Koley Seth and Ilya Kuprov

Type: Article | 2019

Defeating the matrix - Ilya Kuprov

Type: Article | 2019

Machine-learnt fragment-based energies for crystal structure prediction - David McDonagh, Chris-Kriton Skylaris and Graeme M. Day

Type: Article | 2019

Distinct intramolecular hydrogen bonding dictates antimicrobial action of membrane-targeting amphiphiles - Madhurima Mitra, Mohammad Asad, Sandeep Kumar, Kavita Yadav, Sarika Chaudhary, Neel Sarovar Bhavesh, Syma Khalid, Lipi Thukral and Avinash Bajaj

Type: Article | 2019

Meta-analysis: the molecular organization of non-fullerene acceptors - Pierluigi Mondelli, Gabriele Boschetto, Peter N. Horton, Priti Tiwana, Chris-Kriton Skylaris, Simon J. Coles, Michal Krompiec and Graham Morse

Type: Article | 2019

Are Distributed Ledger Technologies the panacea for food traceability? - Simon Pearson, David May, Georgios Leontidis, Mark Swainson, Stephen J Brewer, Luc Bidaut, Jeremy G. Frey, Gerard Parr, Roger Maull and Andrea Zisman

Type: Article | 2019

The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides - Lauren, Marie Reid, Chandra Verma and Jonathan W. Essex

Type: Article | 2019

Movement of arginine through OprD: The energetics of permeation and the role of lipopolysaccharide in directing arginine to the protein - Firdaus Samsudin and Syma Khalid

Type: Article | 2019

Outer membrane proteins OmpA, FhuA, OmpF, EstA, BtuB, and OmpX have unique lipopolysaccharide fingerprints - Jonathan Shearer, Damien Jefferies and Syma Khalid

Type: Article | 2019

Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals - Peter R. Spackman, Li Juan Yu, Craig J. Morton, Michael W. Parker, Charles S. Bond, Mark A. Spackman, Dylan Jayatilaka and Sajesh P. Thomas

Type: Article | 2019 | Item not available on this server.

A new topological descriptor for water network structure - Lee Steinberg, Jeremy G. Frey and John Russo

Type: Article | 2019

Periodic trends and hidden dynamics of magnetic properties in three series of triazacyclononane lanthanide complexes - Elizaveta Suturina, Kevin Mason, Mauro Botta, Fabio Carniato, Ilya Kuprov, Nicholas F. Chilton, Eric J.L. McInnes, Michele Vonci and David Parker

Type: Article | 2019

Photodissociation dynamics of CH₃I probed via multiphoton ionisation photoelectron spectroscopy - Emily M. Warne, Briony Downes-Ward, Joanne Woodhouse, Michael A. Parkes, Darren Bellshaw, Emma Springate, Paulina Majchrzak, Gabriel Karras, Adam Wyatt, Adam Kirrander, Yu Zhang, Richard Chapman and Russell Minns

Type: Article | 2019

In-depth characterization of icosahedral ordering in liquid copper - Szymon Winczewski, Jacek Dziedzic and Jarosław Rybicki

Type: Article | 2019

Photoelectron imaging and quantum chemistry study of phenolate, difluorophenolate, and dimethoxyphenolate anions - Joanne L. Woodhouse, Alice Henley, Michael A. Parkes and Helen H. Fielding

Type: Article | 2019 | Item not available on this server.

Book

Recording science in the digital era: From paper to electronic notebooks and other digital tools - Cerys Willoughby

Type: Book | 2019 | Royal Society of Chemistry | Item not available on this server.

Book Section

Multiscale Modeling and Simulation Approaches to Lipid–Protein Interactions - Roland G. Huber, Timothy S. Carpenter, Namita Dube, Daniel A. Holdbrook, Helgi I. Ingólfsson, William A. Irvine, Jan K. Marzinek, Firdaus Samsudin, Jane R. Allison, Syma Khalid and Peter J. Bond

Type: Book Section | 2019 | Humana New York | Item not available on this server.

Conference or Workshop Item

Correlative lens-less XUV imaging and fluorescence microscopy of mouse hippocampal neurons using a table-top XUV source - William Brocklesby, Charles Pooley, Katrin Deinhardt, Jeremy G. Frey and Haoyan Lu

Type: Conference or Workshop Item | 2019 | Item not available on this server.

Mapping water contamination of jet fuel - Christopher Holmes, Senta Lisa Jantzen, Naruo Yoshikawa, Russell Minns, Daniella Hares, Guilio Cupilari, Alan Gray, Devin H. Smith, James C. Gates, William Brocklesby, Jeremy Frey and Peter G.R. Smith

Type: Conference or Workshop Item | 2019 | IEEE | Item availability restricted.