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  • Currently displaying 11761 - 11780 of 29917 publications
Author(s)
Publication title
Journal Name
Publication year
The use of chlorobenzene as a probe molecule in molecular dynamics simulations.
YS Tan, DR Spring, C Abell, C Verma
Journal of chemical information and modeling
(2014)
54
Density-matrix quantum Monte Carlo method
NS Blunt, TW Rogers, JS Spencer, WMC Foulkes
Physical Review B
(2014)
89
Metal-Free Annulation of Arenes with 2-Aminopyridine Derivatives: The Methyl Group as a Traceless Non-Chelating Directing Group
S Manna, K Matcha, AP Antonchick
Angewandte Chemie (International ed. in English)
(2014)
53
Heterogeneous reaction of N2O5 with airborne TiO 2 particles and its implication for stratospheric particle injection
MJ Tang, PJ Telford, FD Pope, L Rkiouak, NL Abraham, AT Archibald, P Braesicke, JA Pyle, J McGregor, IM Watson, RA Cox, M Kalberer
Atmospheric Chemistry and Physics
(2014)
14
Estimating the concentrations of pigments and binders in lead-based paints using FT-Raman spectroscopy and principal component analysis
A Pallipurath, RV Vőfély, J Skelton, P Ricciardi, S Bucklow, S Elliott
Journal of Raman Spectroscopy
(2014)
45
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window (vol 53, pg 1957, 2013)
A Koutsoukas, R Lowe, Y KalantarMotamedi, HY Mussa, W Klaffke, JB Mitchell, RC Glen, A Bender
Journal of Chemical Information and Modeling
(2014)
54
Efficient Host–Guest Energy Transfer in Polycationic Cyclophane–Perylene Diimide Complexes in Water
STJ Ryan, J Del Barrio, I Ghosh, F Biedermann, AI Lazar, Y Lan, RJ Coulston, WM Nau, OA Scherman
Journal of the American Chemical Society
(2014)
136
Metallfreie Anellierung von Arenen mit 2‐Aminopyridin‐Derivaten: die Methylgruppe als spurlose nichtchelatisierende dirigierende Gruppe
S Manna, K Matcha, AP Antonchick
Angewandte Chemie
(2014)
126
Apportionment of urban aerosol sources in Cork (Ireland) by synergistic measurement techniques.
M Dall'Osto, S Hellebust, RM Healy, IP O'Connor, I Kourtchev, JR Sodeau, J Ovadnevaite, D Ceburnis, CD O'Dowd, JC Wenger
Sci Total Environ
(2014)
493
Statistical mechanics of the denatured state of a protein using replica-averaged metadynamics.
C Camilloni, M Vendruscolo
Journal of the American Chemical Society
(2014)
136
Differences in nucleation behavior underlie the contrasting aggregation kinetics of the Aβ40 and Aβ42 peptides.
G Meisl, X Yang, E Hellstrand, B Frohm, JB Kirkegaard, SIA Cohen, CM Dobson, S Linse, TPJ Knowles
Proceedings of the National Academy of Sciences of the United States of America
(2014)
111
The H50Q Mutation Enhances α-Synuclein Aggregation, Secretion, and Toxicity
O Khalaf, B Fauvet, A Oueslati, I Dikiy, A-L Mahul-Mellier, FS Ruggeri, MK Mbefo, F Vercruysse, G Dietler, S-J Lee, D Eliezer, HA Lashuel
Journal of Biological Chemistry
(2014)
289
13C-labelled microdialysis studies of cerebral metabolism in TBI patients
KLH Carpenter, I Jalloh, CN Gallagher, P Grice, DJ Howe, A Mason, I Timofeev, A Helmy, MP Murphy, DK Menon, PJ Kirkpatrick, TA Carpenter, GR Sutherland, JD Pickard, PJ Hutchinson
European Journal of Pharmaceutical Sciences
(2014)
57
Small-molecule modulation of Ras signaling.
J Spiegel, PM Cromm, G Zimmermann, TN Grossmann, H Waldmann
Nature chemical biology
(2014)
10
Multipolar electrostatics.
S Cardamone, TJ Hughes, PLA Popelier
Physical Chemistry Chemical Physics
(2014)
16
The effect of atomic ions on model σ-hole bonded complexes of AH3Y (A = C, Si, Ge; Y = F, Cl, Br)
SAC McDowell, JA Joseph
Physical Chemistry Chemical Physics
(2014)
16
Certification and the potential energy landscape.
D Mehta, JD Hauenstein, DJ Wales
The Journal of Chemical Physics
(2014)
140
Compilation and evaluation of gas-phase diffusion coefficients of inorganic reactive trace gases in the atmosphere
MJ Tang, RA Cox, M Kalberer
Atmospheric Chemistry and Physics Discussions
(2014)
14
The amyloid state and its association with protein misfolding diseases
TPJ Knowles, M Vendruscolo, CM Dobson
Nature Reviews Molecular Cell Biology
(2014)
15
Potential energy landscape of the two-dimensional XY model: Higher-index stationary points
D Mehta, C Hughes, M Kastner, DJ Wales
The Journal of Chemical Physics
(2014)
140