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  • Currently displaying 5901 - 5920 of 30196 publications
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NWChem: Past, present, and future.
E Aprà, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, HJJ van Dam, Y Alexeev, J Anchell, V Anisimov, FW Aquino, R Atta-Fynn, J Autschbach, NP Bauman, JC Becca, DE Bernholdt, K Bhaskaran-Nair, S Bogatko, P Borowski, J Boschen, J Brabec, A Bruner, E Cauët, Y Chen, GN Chuev, CJ Cramer, J Daily, MJO Deegan, TH Dunning, M Dupuis, KG Dyall, GI Fann, SA Fischer, A Fonari, H Früchtl, L Gagliardi, J Garza, N Gawande, S Ghosh, K Glaesemann, AW Götz, J Hammond, V Helms, ED Hermes, K Hirao, S Hirata, M Jacquelin, L Jensen, BG Johnson, H Jónsson, RA Kendall, M Klemm, R Kobayashi, V Konkov, S Krishnamoorthy, M Krishnan, Z Lin, RD Lins, RJ Littlefield, AJ Logsdail, K Lopata, W Ma, AV Marenich, J Martin Del Campo, D Mejia-Rodriguez, JE Moore, JM Mullin, T Nakajima, DR Nascimento, JA Nichols, PJ Nichols, J Nieplocha, A Otero-de-la-Roza, B Palmer, A Panyala, T Pirojsirikul, B Peng, R Peverati, J Pittner, L Pollack, RM Richard, P Sadayappan, GC Schatz, WA Shelton, DW Silverstein, DMA Smith, TA Soares, D Song, M Swart, HL Taylor, GS Thomas, V Tipparaju, DG Truhlar, K Tsemekhman, T Van Voorhis, Á Vázquez-Mayagoitia, P Verma, O Villa, A Vishnu, KD Vogiatzis, D Wang, JH Weare, MJ Williamson, TL Windus, K Woliński, AT Wong, Q Wu, C Yang, Q Yu, M Zacharias, Z Zhang, Y Zhao, RJ Harrison
The Journal of chemical physics
(2020)
152
Technical note: Low meteorological influence found in 2019 Amazonia fires
DI Kelley, C Burton, C Huntingford, MAJ Brown, R Whitley, N Dong
(2020)
Band Positions of Anatase (001) and (101) Surfaces in Contact with Water from Density Functional Theory
J Geiger, M Sprik, M May
(2020)
Band Positions of Anatase (001) and (101) Surfaces in Contact with Water from Density Functional Theory
J Geiger, M Sprik, M May
(2020)
A kinetic ensemble of the Alzheimer’s Aβ peptide
T Löhr, K Kohlhoff, GT Heller, C Camilloni, M Vendruscolo
(2020)
Disorder by design: A data-driven approach to amorphous semiconductors without total-energy functionals
DK Limbu, SR Elliott, R Atta-Fynn, P Biswas
Scientific Reports
(2020)
10
Strong Circular Dichroism in Single Gyroid Optical Metamaterials
C Kilchoer, N Abdollahi, JA Dolan, D Abdelrahman, M Saba, U Wiesner, U Steiner, I Gunkel, BD Wilts
Advanced Optical Materials
(2020)
8
Reentrant liquid condensate phase of proteins is stabilized by hydrophobic and non-ionic interactions
G Krainer, TJ Welsh, JA Joseph, JR Espinosa, S Wittmann, E de Csilléry, A Sridhar, Z Toprakcioglu, G Gudiškytė, MA Czekalska, WE Arter, P St George-Hyslop, AA Hyman, R Collepardo-Guevara, S Alberti, TPJ Knowles
BIOPHYSICAL JOURNAL
(2020)
120
Guest Binding Drives Host Redistribution in Libraries of CoII4L4 Cages
M Kieffer, RA Bilbeisi, JD Thoburn, JK Clegg, JR Nitschke
Angewandte Chemie
(2020)
132
Assessing the Onset of Calcium Phosphate Nucleation by Hyperpolarized Real-Time NMR.
EMM Weber, T Kress, D Abergel, S Sewsurn, T Azaïs, D Kurzbach
Analytical chemistry
(2020)
92
Understanding Surface Recombination Processes Using Intensity‐Modulated Photovoltage Spectroscopy on Hematite Photoanodes for Solar Water Splitting
Y Liu, N Guijarro, K Sivula
Helvetica Chimica Acta
(2020)
103
A synthetic mechanogenetic gene circuit for autonomous drug delivery in engineered tissues
Z-H Goh
(2020)
Evaluating the simulated radiative forcings, aerosol properties and stratospheric warmings from the 1963 Agung, 1982 El Chichón and 1991 Mt Pinatubo volcanic aerosol clouds
SS Dhomse, GW Mann, JCA Marrero, SE Shallcross, MP Chipperfield, KS Carslaw, L Marshall, NL Abraham, CE Johnson
(2020)
2020
Precise installation of diazo-tagged side-chains on proteins to enable in vitro and in-cell site-specific labelling
B Bernardim, L Dunsmore, H Li, B Hocking, R Nuñez-Franco, CD Navo, G Jiménez-Osés, ACB Burtoloso, GJL Bernardes
Bioconjugate chemistry
(2020)
31
Design, Synthesis, and Characterization of the Macrocyclic Tetrapeptide cyclo[Pro-Sar-Phe‑d‑Phe]: A Mixed Opioid Receptor Agonist–Antagonist Following Oral Administration
MJ Ferracane, AC Brice-Tutt, JS Coleman, GG Simpson, LL Wilson, SO Eans, HM Stacy, TF Murray, JP McLaughlin, JV Aldrich
ACS chemical neuroscience
(2020)
11
Using Predicted Bioactivity Profiles to Improve Predictive Modeling
U Norinder, O Spjuth, F Svensson
J Chem Inf Model
(2020)
60
Selective NMR observation of the SEI-metal interface by dynamic nuclear polarisation from lithium metal
MA Hope, BLD Rinkel, AB Gunnarsdóttir, K Märker, S Menkin, S Paul, IV Sergeyev, CP Grey
Nature communications
(2020)
11
Seeking Heteroatom-Rich Compounds: Synthetic and Mechanistic Studies into Iron Catalyzed Dehydrocoupling of Silanes
D Gasperini, AK King, NT Coles, MF Mahon, RL Webster
ACS Catalysis
(2020)
10
Supplementary material to "Evaluating the simulated radiative forcings, aerosol properties and stratospheric warmings from the 1963 Agung, 1982 El Chichón and 1991 Mt Pinatubo volcanic aerosol clouds"
SS Dhomse, GW Mann, JC Antuña Marrero, SE Shallcross, MP Chipperfield, KS Carslaw, L Marshall, NL Abraham, CE Johnson
(2020)
Guest Binding Drives Host Redistribution in Libraries of CoII4L4 Cages
M Kieffer, RA Bilbeisi, JD Thoburn, JK Clegg, JR Nitschke
Angew Chem Int Ed Engl
(2020)
59