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  • Currently displaying 141 - 160 of 18423 publications
GPU-Accelerated Exploration of Biomolecular Energy Landscapes.
RG Mantell, CE Pitt, DJ Wales
– Journal of Chemical Theory and Computation
(2016)
12,
6182
Heterogeneous reaction of ClONO2 with TiO2 and SiO2 aerosol particles: implications for stratospheric particle injection for climate engineering
M Tang, J Keeble, PJ Telford, FD Pope, P Braesicke, PT Griffiths, NL Abraham, J McGregor, IM Watson, RA Cox, JA Pyle, M Kalberer
– Atmospheric Chemistry and Physics
(2016)
16,
15397
Fundamentals: general discussion.
SC Althorpe, V Beniwal, PG Bolhuis, J Brandão, DC Clary, J Ellis, W Fang, DR Glowacki, TJH Hele, H Jónsson, J Kästner, N Makri, DE Manolopoulos, LK McKemmish, G Menzl, TF Miller Iii, WH Miller, E Pollak, S Rampino, JO Richardson, M Richter, P Roy Chowdhury, D Shalashilin, J Tennyson, R Welsch
– Faraday Discussions
(2016)
195,
139
Proximity-Induced H-Aggregation of Cyanine Dyes on DNA-Duplexes.
F Nicoli, MK Roos, EA Hemmig, M Di Antonio, R de Vivie-Riedle, T Liedl
– The journal of physical chemistry. A
(2016)
120,
9941
Non-adiabatic reactions: General discussion
SC Althorpe, N Ananth, G Angulo, RD Astumian, V Beniwal, J Blumberger, PG Bolhuis, B Ensing, DR Glowacki, S Habershon, S Hammes-Schiffer, TJH Hele, N Makri, DE Manolopoulos, LK McKemmish, TF Miller Iii, WH Miller, AJ Mulholland, T Nekipelova, E Pollak, JO Richardson, M Richter, P Roy Chowdhury, D Shalashilin, R Szabla
– Faraday Discussions
(2016)
195,
311
Kinetics of spontaneous filament nucleation via oligomers: Insights from theory and simulation
A Šarić, TCT Michaels, A Zaccone, TPJ Knowles, D Frenkel
– The Journal of Chemical Physics
(2016)
145,
211926
Preface: Special Topic on Nucleation: New Concepts and Discoveries
KF Kelton, D Frenkel
– The Journal of Chemical Physics
(2016)
145,
211501
The Significance of the Location of Mutations for the Native-State Dynamics of Human Lysozyme.
M Ahn, CL Hagan, A Bernardo-Gancedo, E De Genst, FN Newby, J Christodoulou, A Dhulesia, M Dumoulin, CV Robinson, CM Dobson, JR Kumita
– Biophys J
(2016)
111,
2358
Development of Cell-Permeable, Non-Helical Constrained Peptides to Target a Key Protein-Protein Interaction in Ovarian Cancer.
MM Wiedmann, YS Tan, Y Wu, S Aibara, W Xu, HF Sore, CS Verma, L Itzhaki, M Stewart, JD Brenton, DR Spring
– Angew Chem Int Ed Engl
(2017)
56,
524
QTAIM and Stress Tensor Interpretation of the (H2O)(5) Potential Energy Surface
T Xu, J Farrell, Y Xu, R Momen, SR Kirk, S Jenkins, DJ Wales
– JOURNAL OF COMPUTATIONAL CHEMISTRY
(2016)
37,
2712
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: Reliability-density neighbourhood
N Aniceto, AA Freitas, A Bender, T Ghafourian
– Journal of Cheminformatics
(2016)
8,
ARTN 69
Using δ<sup>13</sup>C-CH<inf>4</inf> and δD-CH<inf>4</inf> to constrain Arctic methane emissions
NJ Warwick, ML Cain, R Fisher, JL France, D Lowry, SE Michel, EG Nisbet, BH Vaughn, JWC White, JA Pyle
– Atmospheric Chemistry and Physics
(2016)
16,
14891
Mechanistic Insights into the Challenges of Cycling a Nonaqueous Na-O<inf>2</inf> Battery
T Liu, G Kim, MTL Casford, CP Grey
– Journal of Physical Chemistry Letters
(2016)
7,
4841
Development of a baseline-temperature correction methodology for electrochemical sensors and its implications for long-term stability
OAM Popoola, GB Stewart, MI Mead, RL Jones
– Atmospheric Environment
(2016)
147,
330
Mass Transport in Surface Diffusion of van der Waals Bonded Systems: Boosted by Rotations?
H Hedgeland, M Sacchi, P Singh, AJ McIntosh, AP Jardine, G Alexandrowicz, DJ Ward, SJ Jenkins, W Allison, J Ellis
– Journal of Physical Chemistry Letters
(2016)
7,
4819
Current Trends in Drug Sensitivity Prediction.
I Cortes-Ciriano, LH Mervin, A Bender
– Current Pharmaceutical Design
(2016)
22,
6918
Engineering chemistry: integrating batch and flow reactions on a single, automated reactor platform
DE Fitzpatrick, SV Ley
– React. Chem. Eng.
(2016)
1,
629
USING THE CLINICAL PRACTICE RESEARCH DATALINK (CPRD) TO RECRUIT PARTICIPANTS FROM PRIMARY CARE TO INVESTIGATE CHRONIC OBSTRUCTIVE PULMONARY DISEASE (COPD) EXACERBATIONS
E Moore, M Hashmi, K Sultana, L Chatzidiakou, RL Jones, S Beevers, FJ Kelly, L Smeeth, B Barratt, M Wright, JK Quint
– THORAX
(2016)
71,
A199
Vinyl Ether/Tetrazine Pair for the Traceless Release of Alcohols in Cells
E Jiménez-Moreno, Z Guo, BL Oliveira, IS Albuquerque, A Kitowski, A Guerreiro, O Boutureira, T Rodrigues, G Jiménez-Osés, GJL Bernardes
– Angewandte Chemie
(2016)
Anti-mesothelioma mechanism of action studies of a complex Cynara scolymus fraction using in silico target prediction and gene expression profiling.
N Sharma, C Pulito, G Klambauer, L Mattoli, S Strano, G Blandino, J Lucci, A Bender
– Planta Med
(2016)
81,
S1

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