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- Currently displaying 1281 - 1300 of 30425 publications
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
Journal of chemical theory and computation
(2024)
20
10986
(doi: 10.1021/acs.jctc.4c01157)
Ferrocene-Functionalized Atomically Precise Metal Clusters Exhibit Synergistically Enhanced Performance for CO2 Electroreduction
Angewandte Chemie (International ed. in English)
(2024)
64
e202418264
(doi: 10.1002/anie.202418264)
Development of an Automated Workflow for Screening the Assembly and Host-Guest Behaviour of Metal-Organic Cages towards Accelerated Discovery
(2024)
Pd-Catalyzed C–H Activation vs β-H Elimination: An Experimental and Computational Insight into the Reactivity of Tertiary Alkylamines
ACS Catalysis
(2024)
14
18831
(doi: 10.1021/acscatal.4c06160)
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
J Chem Phys
(2024)
161
224706
(doi: 10.1063/5.0239452)
Tensor Train Optimization for Conformational Sampling of Organic Molecules
(2024)
Measurements of N2+ ions in an inductively coupled plasma using saturated cavity ringdown spectroscopy
Plasma Sources Science and Technology
(2024)
33
125002
(doi: 10.1088/1361-6595/ad934f)
The role of Li⋯F interactions in lithium and heterobimetallic lithium–magnesium complexes of the hexafluoroisopropoxide anion
Polyhedron
(2024)
267
117322
(doi: 10.1016/j.poly.2024.117322)
Introduction to machine learning potentials for atomistic simulations.
Journal of Physics: Condensed Matter
(2024)
37
073002
(doi: 10.1088/1361-648X/ad9657)
Studies on approaches for sequencing cytosine modifications and the identification of their protein readers
(2024)
(doi: 10.17863/CAM.116687)
Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C–H Functionalizations
J Am Chem Soc
(2024)
146
34786
(doi: 10.1021/jacs.4c13279)
Sequence-selective pulldown of recognition-encoded melamine oligomers using covalent capture on a solid support †
(2024)
Cell Painting: a decade of discovery and innovation in cellular imaging.
Nature methods
(2024)
22
254
(doi: 10.1038/s41592-024-02528-8)
High-affinity A/T-rich DNA binding with a dimeric bisbenzamidine
NAR Molecular Medicine
(2024)
1
ugae022
(doi: 10.1093/narmme/ugae022)
A Molecular Catalyst-Driven Sustainable Zinc-Air Battery Assembly
Small (Weinheim an der Bergstrasse, Germany)
(2024)
21
e2411021
(doi: 10.1002/smll.202411021)
Advancing Bioactivity Prediction Through Molecular Docking and Self-Attention.
IEEE Journal of Biomedical and Health Informatics
(2024)
28
7599
(doi: 10.1109/JBHI.2024.3448455)
Development of novel indicators and molecular systems for calcium sensing through protein engineering
Current Opinion in Chemical Biology
(2024)
84
102547
(doi: 10.1016/j.cbpa.2024.102547)
Intermolecular Asymmetric Arylative Dearomatization of 1‑Naphthols
J Am Chem Soc
(2024)
146
34970
(doi: 10.1021/jacs.4c14754)
Semiartificial Photosynthetic Nanoreactors for H2 Generation.
Journal of the American Chemical Society
(2024)
146
34260
(doi: 10.1021/jacs.4c12311)
Fragment-based development of small molecule inhibitors targeting Mycobacterium tuberculosis cholesterol metabolism.
(2024)
(doi: 10.1101/2024.10.28.620643)