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  • Currently displaying 3741 - 3760 of 29855 publications
Author(s)
Publication title
Journal Name
Publication year
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron-Sulfur Clusters
W Dobrautz, O Weser, NA Bogdanov, A Alavi, G Li Manni
Journal of chemical theory and computation
(2021)
17
Use of chemical informatics, quantum chemistry modelling and artificial intelligence algorithms to predict molecular initiating events
TEH Allen, AJ Wedlake, MN Grayson, AM Middleton, M Folia, M Baltazar, P Piechota, E Gelžinytė, JM Goodman, PJ Russell, P Kukic, S Gutsell
Toxicology Letters
(2021)
350
Thermodynamic Characterisation of Amyloid Fibrils
KL Callaghan
(2021)
Modulating Chalcogen Bonding and Halogen Bonding Sigma-Hole Donor Atom Potency and Selectivity for Halide Anion Recognition
A Docker, CH Guthrie, H Kuhn, PD Beer
Angew Chem Int Ed Engl
(2021)
60
Visible light photocatalysts from low-grade iron ore; the environmentally benign production of magnetite/carbon (Fe3O4/C) nanocomposites
M Periyasamy, S Sain, E Ghosh, KJ Jenkinson, AEH Wheatley, S Mukhopadhyay, A Kar
Environmental Science and Pollution Research
(2021)
29
Visible light photocatalysts from low-grade iron ore: the environmentally benign production of magnetite/carbon (Fe3O4/C) nanocomposites.
M Periyasamy, S Sain, E Ghosh, KJ Jenkinson, AEH Wheatley, S Mukhopadhyay, A Kar
Environ Sci Pollut Res Int
(2021)
29
The Amyloid-β Pathway in Alzheimer's Disease.
H Hampel, J Hardy, K Blennow, C Chen, G Perry, SH Kim, VL Villemagne, P Aisen, M Vendruscolo, T Iwatsubo, CL Masters, M Cho, L Lannfelt, JL Cummings, A Vergallo
Mol Psychiatry
(2021)
26
Automated and Continuous-Flow Platform to Analyze Semiconductor-Metal Complex Hybrid Systems for Photocatalytic CO2 Reduction
CD Sahm, GM Ucoski, S Roy, E Reisner
ACS Catalysis
(2021)
11
Wet deposition in the remote western and central Mediterranean as a source of trace metals to surface seawater
K Desboeufs, F Fu, M Bressac, A Tovar-Sánchez, S Triquet, J-F Doussin, C Giorio, P Chazette, J Disnaquet, A Feron, P Formenti, F Maisonneuve, A Rodríguez-Romero, P Zapf, F Dulac, C Guieu
(2021)
Correlating Local Structure and Sodium Storage in Hard Carbon Anodes: Insights from Pair Distribution Function Analysis and Solid-State NMR
JM Stratford, AK Kleppe, DS Keeble, PA Chater, SS Meysami, CJ Wright, J Barker, M-M Titirici, PK Allan, CP Grey
J Am Chem Soc
(2021)
143
Cerebral Microdialysate Metabolite Monitoring using Mid-infrared Spectroscopy.
FC Alimagham, D Hutter, N Marco-García, E Gould, VH Highland, A Huefner, S Giorgi-Coll, MJ Killen, AP Zakrzewska, SR Elliott, KLH Carpenter, PJ Hutchinson, T Hutter
Analytical chemistry
(2021)
93
High-throughput selection and characterisation of aptamers on optical next-generation sequencers
A Drees, M Fischer
International Journal of Molecular Sciences
(2021)
22
Counterbalancing light absorption and ionic transport losses in the electrolyte for integrated solar water splitting with III–V/Si dual-junctions
M Kölbach, C Özen, O Höhn, D Lackner, M Feifel, FF Abdi, MM May
APPLIED PHYSICS LETTERS
(2021)
119
Antibonding-Induced Anomalous Temperature Dependence of the Band Gap in Crystalline Ge2Sb2Te5
Y Huang, J Zhou, L Peng, K Li, SR Elliott, Z Sun
Journal of Physical Chemistry C
(2021)
125
Alpha Synuclein only Forms Fibrils In Vitro when Larger than its Critical Size of 70 Monomers.
SE Sanchez, DR Whiten, G Meisl, FS Ruggeri, E Hidari, D Klenerman
Chembiochem : a European journal of chemical biology
(2021)
22
Differential interaction with TREM2 modulates microglial uptake of modified Aβ species
P Joshi, F Riffel, K Satoh, M Enomoto, S Qamar, H Scheiblich, N Villacampa, S Kumar, S Theil, S Parhizkar, C Haass, MT Heneka, PE Fraser, P St George-Hyslop, J Walter
Glia
(2021)
69
Targeted modulation of protein liquid-liquid phase separation by evolution of amino-acid sequence.
SM Lichtinger, A Garaizar, R Collepardo-Guevara, A Reinhardt
PLoS Comput Biol
(2021)
17
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, P Pokhilko, AF White, MP Coons, AL Dempwolff, Z Gan, D Hait, PR Horn, LD Jacobson, I Kaliman, J Kussmann, AW Lange, KU Lao, DS Levine, J Liu, SC McKenzie, AF Morrison, KD Nanda, F Plasser, DR Rehn, ML Vidal, Z-Q You, Y Zhu, B Alam, BJ Albrecht, A Aldossary, E Alguire, JH Andersen, V Athavale, D Barton, K Begam, A Behn, N Bellonzi, YA Bernard, EJ Berquist, HGA Burton, A Carreras, K Carter-Fenk, R Chakraborty, AD Chien, KD Closser, V Cofer-Shabica, S Dasgupta, M de Wergifosse, J Deng, M Diedenhofen, H Do, S Ehlert, P-T Fang, S Fatehi, Q Feng, T Friedhoff, J Gayvert, Q Ge, G Gidofalvi, M Goldey, J Gomes, CE González-Espinoza, S Gulania, AO Gunina, MWD Hanson-Heine, PHP Harbach, A Hauser, MF Herbst, M Hernández Vera, M Hodecker, ZC Holden, S Houck, X Huang, K Hui, BC Huynh, M Ivanov, Á Jász, H Ji, H Jiang, B Kaduk, S Kähler, K Khistyaev, J Kim, G Kis, P Klunzinger, Z Koczor-Benda, JH Koh, D Kosenkov, L Koulias, T Kowalczyk, CM Krauter, K Kue, A Kunitsa, T Kus, I Ladjánszki, A Landau, KV Lawler, D Lefrancois, S Lehtola, RR Li, Y-P Li, J Liang, M Liebenthal, H-H Lin, Y-S Lin, F Liu, K-Y Liu, M Loipersberger, A Luenser, A Manjanath, P Manohar, E Mansoor, SF Manzer, S-P Mao, AV Marenich, T Markovich, S Mason, SA Maurer, PF McLaughlin, MFSJ Menger, J-M Mewes, SA Mewes, P Morgante, JW Mullinax, KJ Oosterbaan, G Paran, AC Paul, SK Paul, F Pavošević, Z Pei, S Prager, EI Proynov, Á Rák, E Ramos-Cordoba, B Rana, AE Rask, A Rettig, RM Richard, F Rob, E Rossomme, T Scheele, M Scheurer, M Schneider, N Sergueev, SM Sharada, W Skomorowski, DW Small, CJ Stein, Y-C Su, EJ Sundstrom, Z Tao, J Thirman, GJ Tornai, T Tsuchimochi, NM Tubman, SP Veccham, O Vydrov, J Wenzel, J Witte, A Yamada, K Yao, S Yeganeh, SR Yost, A Zech, IY Zhang, X Zhang, Y Zhang, D Zuev, A Aspuru-Guzik, AT Bell, NA Besley, KB Bravaya, BR Brooks, D Casanova, J-D Chai, S Coriani, CJ Cramer, G Cserey, AE DePrince, RA DiStasio, A Dreuw, BD Dunietz, TR Furlani, WA Goddard, S Hammes-Schiffer, T Head-Gordon, WJ Hehre, C-P Hsu, T-C Jagau, Y Jung, A Klamt, J Kong, DS Lambrecht, W Liang, NJ Mayhall, CW McCurdy, JB Neaton, C Ochsenfeld, JA Parkhill, R Peverati, VA Rassolov, Y Shao, LV Slipchenko, T Stauch, RP Steele, JE Subotnik, AJW Thom, A Tkatchenko, DG Truhlar, T Van Voorhis, TA Wesolowski, KB Whaley, HL Woodcock, PM Zimmerman, S Faraji, PMW Gill, M Head-Gordon, JM Herbert, AI Krylov
The Journal of chemical physics
(2021)
155
A 68-codon genetic code to incorporate four distinct non-canonical amino acids enabled by automated orthogonal mRNA design.
DL Dunkelmann, SB Oehm, AT Beattie, JW Chin
Nat Chem
(2021)
13
Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging
MSC Gravett, RC Cocking, AP Curd, O Harlen, J Leng, SP Muench, M Peckham, DJ Read, JF Rogers, RC Welch, SA Harris
Wiley Interdisciplinary Reviews Computational Molecular Science
(2021)
12