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  • Currently displaying 1561 - 1580 of 29636 publications
Author(s)
Publication title
Journal Name
Publication year
Deciphering ACE2-RBD binding affinity through peptide scanning: A molecular dynamics simulation approach.
J Tang, R Hu, Y Liu, J Liu, G Wang, J Lv, L Cheng, T He, Y Liu, P-L Shao, B Zhang
Computers in Biology and Medicine
(2024)
173
Can $GW$ Handle Multireference Systems?
A Ammar, A Marie, M Rodríguez-Mayorga, HGA Burton, P-F Loos
Journal of Chemical Physics
(2024)
Nanoparticle-Catalyzed Transamination under Tumor Microenvironment Conditions: A Novel Tool to Disrupt the Pool of Amino Acids and GSSG in Cancer Cells
J Bonet-Aleta, JV Alegre-Requena, J Martin-Martin, M Encinas-Gimenez, A Martín-Pardillos, P Martin-Duque, JL Hueso, J Santamaria
Nano Lett
(2024)
24
CanGWhandle multireference systems?
A Ammar, A Marie, M Rodríguez-Mayorga, HGA Burton, P-F Loos
Journal of Chemical Physics
(2024)
160
Multicomponent Synthesis of α-Branched Amines via a Zinc-Mediated Carbonyl Alkylative Amination Reaction.
JM Phelps, R Kumar, JD Robinson, JCK Chu, NJ Flodén, S Beaton, MJ Gaunt
J Am Chem Soc
(2024)
146
Palladium (II)-Catalyzed C-H Activation with Bifunctional Ligands: From Curiosity to Industrialization.
K Wu, N Lam, DA Strassfeld, Z Fan, JX Qiao, T Liu, D Stamos, J-Q Yu
Angew Chem Int Ed Engl
(2024)
63
Electrostatic [FeFe]-hydrogenase–carbon nitride assemblies for efficient solar hydrogen production
Y Liu, C Pulignani, S Webb, SJ Cobb, S Rodríguez-Jiménez, D Kim, RD Milton, E Reisner
Chem Sci
(2024)
15
Insights into charge transfer dynamics of Li batteries through temperature-dependent electrochemical impedance spectroscopy (EIS) utilizing symmetric cell configuration
MA Zabara, G Katırcı, FE Civan, A Yürüm, SA Gürsel, B Ülgüt
Electrochimica Acta
(2024)
485
Suppression of Dexter transfer by covalent encapsulation for efficient matrix-free narrowband deep blue hyperfluorescent OLEDs.
H-H Cho, DG Congrave, AJ Gillett, S Montanaro, HE Francis, V Riesgo-Gonzalez, J Ye, R Chowdury, W Zeng, MK Etherington, J Royakkers, O Millington, AD Bond, F Plasser, JM Frost, CP Grey, A Rao, RH Friend, NC Greenham, H Bronstein
Nature Materials
(2024)
23
doped: Python toolkit for robust and repeatable charged defect supercell calculations
SR Kavanagh, AG Squires, A Nicolson, I Mosquera-Lois, AM Ganose, B Zhu, K Brlec, A Walsh, DO Scanlon
(2024)
Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped Sb2O5
K Li, J Willis, SR Kavanagh, DO Scanlon
Chemistry of materials : a publication of the American Chemical Society
(2024)
36
Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression
K Panchagnula, D Graf, FEA Albertani, AJW Thom
J Chem Phys
(2024)
160
Estimating the causal effect of temperature on ozone air pollution
S Hickman, P Griffiths, P Nowack, A Archibald
(2024)
Rationale for the extrapolation procedure in selected configuration interaction.
HGA Burton, P-F Loos
The Journal of chemical physics
(2024)
160
Ligand Directed Self-Assembly of Organic- Semiconductor/Quantum-Dot Blend Films Enables Efficient Triplet Exciton-Photon Conversion
V Gray, DTW Toolan, S Dowland, JR Allardice, MP Weir, Z Zhang, J Xiao, A Klimash, JF Winkel, EK Holland, GM Fregoso, JE Anthony, H Bronstein, R Friend, AJ Ryan, RAL Jones, NC Greenham, A Rao
J Am Chem Soc
(2024)
146
Low-temperature open-atmosphere growth of WO3 thin films with tunable and high-performance photoresponse
Z Sun, S Bhattacharjee, M Xiao, W Li, MO Hill, RA Jagt, L-V Delumeau, KP Musselman, E Reisner, J MacManus-Driscoll
Journal of Materials Chemistry C
(2024)
12
A deep dive into the liquid droplet state of α-synuclein
ST Dada
(2024)
PromptSMILES: Prompting for scaffold decoration and fragment linking in chemical language models
M Thomas, M Ahmad, G Tresadern, G de Fabritiis
(2024)
Understanding Biology in the Age of Artificial Intelligence
E Lawrence, A El-Shazly, S Seal, CK Joshi, P Liò, S Singh, A Bender, P Sormanni, M Greenig
(2024)
Susceptibility of hypertensive individuals to acute blood pressure increases in response to personal-level environmental temperature decrease.
Y Xu, Y Han, W Chen, L Chatzidiakou, L Yan, A Krause, Y Li, H Zhang, T Wang, T Xue, Q Chan, B Barratt, RL Jones, J Liu, Y Wu, M Zhao, J Zhang, FJ Kelly, T Zhu
Environment international
(2024)
185