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  • Currently displaying 821 - 840 of 29308 publications
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Author Correction: Cell Painting: a decade of discovery and innovation in cellular imaging.
S Seal, M-A Trapotsi, O Spjuth, S Singh, J Carreras-Puigvert, N Greene, A Bender, AE Carpenter
Nature methods
(2024)
22
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials
P Pracht, Y Pillai, V Kapil, G Csányi, N Gönnheimer, M Vondrák, JT Margraf, DJ Wales
Journal of chemical theory and computation
(2024)
20
Ferrocene-Functionalized Atomically Precise Metal Clusters Exhibit Synergistically Enhanced Performance for CO2 Electroreduction.
G Deng, H Yun, Y Chen, S Yoo, K Lee, J Jang, X Liu, CW Lee, Q Tang, MS Bootharaju, YJ Hwang, T Hyeon
Angewandte Chemie International Edition
(2024)
64
Pd-Catalyzed C-H Activation vs β-H Elimination: An Experimental and Computational Insight into the Reactivity of Tertiary Alkylamines
J Rodrigalvarez, MJ Gaunt
ACS Catalysis
(2024)
14
Tensor Train Optimization for Conformational Sampling of Organic Molecules
C Zurek, RA Mallaev, A Paul, N van Staalduinen, P Pracht, R Ellerbrock, C Bannwarth
(2024)
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
F Della Pia, A Zen, V Kapil, FL Thiemann, D Alfè, A Michaelides
Journal of Chemical Physics
(2024)
161
Studies on approaches for sequencing cytosine modifications and the identification of their protein readers
JM Edgerton
(2024)
Measurements of N2+ ions in an inductively coupled plasma using saturated cavity ringdown spectroscopy
SDA Rogers, C Kniebe-Evans, R Peverall, G Hancock, BJ Rhodes, GAD Ritchie
Plasma Sources Science and Technology
(2024)
33
Introduction to machine learning potentials for atomistic simulations
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
Journal of physics. Condensed matter : an Institute of Physics journal
(2024)
37
The role of Li⋯F interactions in lithium and heterobimetallic lithium–magnesium complexes of the hexafluoroisopropoxide anion
A Terzopoulos, RM Fonseca, AD Bond, CP Grey, DS Wright
Polyhedron
(2024)
267
Advancing Bioactivity Prediction Through Molecular Docking and Self-Attention
Y Yin, HYI Lam, Y Mu, H-Y Li, AW-K Kong
IEEE Journal of Biomedical and Health Informatics
(2024)
28
High-affinity A/T-rich DNA binding with a dimeric bisbenzamidine.
D Bouzada, A Paul, MI Sánchez, B Domínguez-Asenjo, E Lence, M Melle-Franco, A Ardá, N Barreiro-Piñeiro, C Penas, J Gómez-González, J Jiménez-Barbero, J Moreno, C González-Bello, WD Wilson, JL Mascareñas, ME Vázquez
NAR molecular medicine
(2024)
1
Cell Painting: a decade of discovery and innovation in cellular imaging
S Seal, M-A Trapotsi, O Spjuth, S Singh, J Carreras-Puigvert, N Greene, A Bender, AE Carpenter
Nature Methods
(2024)
22
A Molecular Catalyst-Driven Sustainable Zinc-Air Battery Assembly.
S Saha, S Mitra, YP Kharwar, HV Annadata, S Roy, A Dutta
Small (Weinheim an der Bergstrasse, Germany)
(2024)
21
Intermolecular Asymmetric Arylative Dearomatization of 1‑Naphthols
M Kadarauch, TA Moss, RJ Phipps
J Am Chem Soc
(2024)
146
Development of novel indicators and molecular systems for calcium sensing through protein engineering
A Climent-Catala, MI Sanchez
Current opinion in chemical biology
(2024)
84
Estimation of ligand binding free energy using multi-eGO.
B Stegani, E Scalone, F Bacic Toplek, T Lohr, S Gianni, M Vendruscolo, R Capelli, C Camilloni
(2024)
Semiartificial Photosynthetic Nanoreactors for H2 Generation
H Zhang, J Jaenecke, IL Bishara-Robertson, C Casadevall, HJ Redman, M Winkler, G Berggren, N Plumeré, JN Butt, E Reisner, LJC Jeuken
J Am Chem Soc
(2024)
146
Fragment-based development of small molecule inhibitors targeting Mycobacterium tuberculosis cholesterol metabolism
ME Kavanagh, KJ McLean, SH Gilbert, C Amadi, M Snee, RB Tunnicliffe, K Arora, HI Boshoff, A Fanourakis, MJ Rebello-Lopez, F Ortega-Muro, CW Levy, AW Munro, D Leys, C Abell, AG Coyne
(2024)
High Pressure Conformational Sampling
F Zeller, P Pracht, T Neudecker
(2024)