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Currently displaying 1981 - 2000 of 29474 publications

Tetramine Aspect Ratio and Flexibility Determine Framework Symmetry for Zn8L6Self‐Assembled Structures

JA Davies, A Tarzia, TK Ronson, F Auras, KE Jelfs, JR Nitschke

– Angewandte Chemie

(2023)

135,

(doi: 10.1002/ange.202217987)

A toolkit of customised protein sensors for interrogating mechanical forces in the cell

M Zacharopoulou, M Synakewicz, JR Kumita, MM Naqvi, LS Itzhaki

– Biophysical Journal

(2023)

122,

470a

(doi: 10.1016/j.bpj.2022.11.2518)

Understanding surface reactivity, local structure, and lithium-metal dendrite initiation in garnet solid electrolytes

S Vema

(2023)

(doi: 10.17863/CAM.100640)

Remembering the Work of Phillip L. Geissler: A Coda to His Scientific Trajectory.

GR Bowman, SJ Cox, C Dellago, KH DuBay, JD Eaves, DA Fletcher, LB Frechette, M Grünwald, K Klymko, J Ku, AK Omar, E Rabani, DR Reichman, JR Rogers, AM Rosnik, GM Rotskoff, AR Schneider, N Schwierz, DA Sivak, S Vaikuntanathan, S Whitelam, A Widmer-Cooper

– Annual review of physical chemistry

(2023)

74,

(doi: 10.1146/annurev-physchem-101422-030127)

Sequence-based prediction of pH-dependent protein solubility using CamSol.

M Oeller, R Kang, R Bell, H Ausserwöger, P Sormanni, M Vendruscolo

– Briefings in Bioinformatics

(2023)

24,

bbad004

(doi: 10.1093/bib/bbad004)

Nanosecond dynamics of solitons in confined Bose-Einstein condensates

V Johny, S Ghosh

(2023)

(doi: 10.26434/chemrxiv-2023-8k3sq)

Development, intercomparison and evaluation of an improved mechanism for the oxidation of dimethyl sulfide in the UKCA model

BA Cala, S Archer-Nicholls, J Weber, NL Abraham, PT Griffiths, L Jacob, YM Shin, LE Revell, M Woodhouse, AT Archibald

(2023)

(doi: 10.5194/acp-2023-42)

Supplementary material to "Development, intercomparison and evaluation of an improved mechanism for the oxidation of dimethyl sulfide in the UKCA model"

BA Cala, S Archer-Nicholls, J Weber, NL Abraham, PT Griffiths, L Jacob, YM Shin, LE Revell, M Woodhouse, AT Archibald

(2023)

(doi: 10.5194/acp-2023-42-supplement)

Accelerated Chemical Reaction Optimization using Multi-Task Learning

C Taylor, K Felton, D Wigh, M Jeraal, R Grainger, G Chessari, C Johnson, A Lapkin

(2023)

(doi: 10.26434/chemrxiv-2023-stqrt)

Dissipative Matsubara Dynamics

A Prada

(2023)

(doi: 10.17863/CAM.95949)

Versatile Biosynthetic Approach to Regioselective Enzyme Patterning for Direct Bioelectrocatalysis Application

H Lee, SS Reginald, IS Chang

– Advanced Materials Technologies

(2023)

(doi: 10.1002/admt.202201324)

Tracking and Understanding Dynamics of Atoms and Clusters of Late Transition Metals with In-Situ DRIFT and XAS Spectroscopy Assisted by DFT

BB Sarma, J Jelic, D Neukum, DE Doronkin, X Huang, F Studt, JD Grunwaldt

– The Journal of Physical Chemistry C

(2023)

127,

3032

(doi: 10.1021/acs.jpcc.2c07263)

Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory

A Marie, HGA Burton

(2023)

(doi: 10.48550/arxiv.2301.11731)

(link to publication)

Furan-based Thiamine Antagonists for Pyruvate Dehydrogenase: SAR Investigation, Biochemical Evaluation and Computational Analysis

F Leeper, AHY Chan, TCS Ho, DR Parle

– Organic and Biomolecular Chemistry

(2023)

21,

1755

(doi: 10.1039/D2OB02272A)

A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water

I Sanchez-Burgos, MC Muniz, JR Espinosa, AZ Panagiotopoulos

(2023)

(link to publication)

Hallucinating functional protein sequences.

D Belanger, LJ Colwell

– Nature Biotechnology

(2023)

41,

1073

(doi: 10.1038/s41587-022-01634-2)

Strategies for Conditional Regulation of Proteins.

K Nadendla, GG Simpson, J Becher, T Journeaux, M Cabeza-Cabrerizo, GJL Bernardes

– JACS Au

(2023)

344

(doi: 10.1021/jacsau.2c00654)

Convergence of Møller-Plesset perturbation theory for excited reference states

D-G Oprea, HGA Burton

(2023)

(doi: 10.48550/arxiv.2301.10539)

(link to publication)

Correction: Thiamine analogues as inhibitors of pyruvate dehydrogenase and discovery of a thiamine analogue with non-thiamine related antiplasmodial activity.

AHY Chan, I Fathoni, TCS Ho, KJ Saliba, FJ Leeper

– RSC medicinal chemistry

(2023)

14,

190

(doi: 10.1039/d2md90043b)

Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields

L Schaaf, E Fako, S De, A Schäfer, G Csányi

(2023)

(doi: 10.48550/arxiv.2301.09931)

(link to publication)