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  • Currently displaying 8221 - 8240 of 29915 publications
Author(s)
Publication title
Journal Name
Publication year
Exploiting sparsity in free energy basin-hopping
KH Sutherland-Cash, RG Mantell, DJ Wales
Chemical Physics Letters
(2017)
685
Microscopic Marangoni flows cannot be predicted on the basis of pressure gradients
Y Liu, R Ganti, HGA Burton, X Zhang, W Wang, D Frenkel
(2017)
The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation
MT Ruggiero, M Krynski, EO Kissi, J Sibik, D Markl, NY Tan, D Arslanov, W van der Zande, B Redlich, TM Korter, H Grohganz, K Lobmann, T Rades, SR Elliott, JA Zeitler
(2017)
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces.
M Fitzner, L Joly, M Ma, GC Sosso, A Zen, A Michaelides
Journal of Chemical Physics
(2017)
147
Harnessing Surface-Functionalized Metal-Organic Frameworks for Selective Tumor Cell Capture
AEH Wheatley, X Qi, Z Chang, D Zhang, KJ Binder, S Shen, YYS Huang, Y Bai, H Liu
Chemistry of Materials
(2017)
29
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
CJC Scott, AJW Thom
The Journal of Chemical Physics
(2017)
147
Molecular simulation study of CO2 and N2 absorption in a phosphonium based organic ionic plastic crystal
VS Kandagal, F Chen, E Jónsson, JM Pringle, M Forsyth
The Journal of Chemical Physics
(2017)
147
Buildup of Redox-Responsive Hybrid from Polyoxometalate and Redox-Active Conducting Oligomer: Its Self-Assemblies with Controllable Morphologies
S She, Z Huang, P Yin, A Bayaguud, H Jia, Y Huang, Y Wei, Y Wei
Chemistry – A European Journal
(2017)
23
X-ray diffraction analysis of cubic zincblende III-nitrides
M Frentrup, LYL Lee, S-L Sahonta, MJ Kappers, F Massabuau, P Gupta, RA Oliver, CJ Humphreys, DJ Wallis
Journal of Physics D
(2017)
50
Target identification of $\textit{Mycobacterium tuberculosis phenotypic}$ hits using a concerted chemogenomic, biophysical and structural approach
G Mugumbate, V Silva E Costa Mendes, M Blaszczyk, M Sabbah, G Papadatos, J Lelievre, L Ballell, D Barros, C Abell, TL Blundell, JP Overington
Frontiers in Pharmacology
(2017)
8
Machine learning techniques for improving prediction of unplanned intensive care readmission
Intensive care medicine experimental
(2017)
5
Kinetic constraints on self-assembly into closed supramolecular structures
TCT Michaels, MMJ Bellaiche, MF Hagan, TPJ Knowles
Scientific Reports
(2017)
7
Pulling with the Pentafluorosulfanyl Acceptor in Push Pull Dyes
P Gautam, CP Yu, G Zhang, VE Hillier, JMW Chan
The Journal of organic chemistry
(2017)
82
Machine learning techniques for improving prediction of unplanned intensive care readmission
A Ercole, R Desautels, R Das, J Calvert, M Trivedi, C Summers, D Wales
(2017)
What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfaces
P Pedevilla, M Fitzner, A Michaelides
Physical Review B
(2017)
96
Interfacial structure and structural forces in mixtures of ionic liquid with a polar solvent.
SW Coles, AM Smith, MV Fedorov, F Hausen, S Perkin
Faraday Discussions
(2017)
206
Role of Salt, Pressure, and Water Activity on Homogeneous Ice Nucleation
JR Espinosa, GD Soria, J Ramirez, C Valeriani, C Vega, E Sanz
Journal of Physical Chemistry Letters
(2017)
8
Distinguishing relaxation dynamics in transiently crosslinked polymeric networks
CSY Tan, G Agmon, J Liu, D Hoogland, E-R Janeček, EA Appel, OA Scherman
Polymer Chemistry
(2017)
8
Kinetic Analysis of Copper(I)/Feringa-Phosphoramidite Catalyzed AlEt3 1,4-Addition to Cyclohex-2-en-1-one
D Willcox, R Nouch, A Kingsbury, D Robinson, JV Carey, S Brough, S Woodward
ACS Catalysis
(2017)
7
Low temperature growth of fully covered single-layer graphene using a CoCu catalyst
H Sugime, L D'Arsié, S Esconjauregui, G Zhong, X Wu, E Hildebrandt, H Sezen, M Amati, L Gregoratti, RS Weatherup, J Robertson
Nanoscale
(2017)
9