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Currently displaying 381 - 400 of 29383 publications

Breaking Supercapacitor Symmetry Enhances Electrochemical Carbon Dioxide Capture

Z Xu, X Liu, G Mapstone, Z Coady, C Seymour, S Wiesner, S Menkin, A Forse

(2024)

(doi: 10.26434/chemrxiv-2024-qf2nx)

Hepatoprotective Activity of Nature-Derived Polyphenols Studied by Mass Spectrometry Based Multi-OMICS Approach

AG Brzhozovskiy, SD Semenov, AY Zherebker, AE Bugrova, MN Yurova, YV Zhernov, OA Kovaleva, DP Abroskin, SS Kruglov, EI Fedoros, AS Kononikhin, EN Nikolaev

(2024)

(doi: 10.20944/preprints202412.1164.v1)

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,

10986

(doi: 10.1021/acs.jctc.4c01157)

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,

18831

(doi: 10.1021/acscatal.4c06160)

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)

(doi: 10.26434/chemrxiv-2024-jjns1-v2)

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

– J Chem Phys

(2024)

161,

224706

(doi: 10.1063/5.0239452)

Studies on approaches for sequencing cytosine modifications and the identification of their protein readers

JM Edgerton

(2024)

(doi: 10.17863/CAM.116687)

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,

125002

(doi: 10.1088/1361-6595/ad934f)

Introduction to machine learning potentials for atomistic simulations.

FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran

– Journal of Physics Condensed Matter

(2024)

37,

073002

(doi: 10.1088/1361-648x/ad9657)

The role of Li⋯F interactions in lithium and heterobimetallic lithium–magnesium complexes of the hexafluoroisopropoxide anion

A Terzopoulos, R Marinho Fonseca, AD Bond, CP Grey, DS Wright

– Polyhedron

(2024)

267,

117322

(doi: 10.1016/j.poly.2024.117322)

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)

ugae022

(doi: 10.1093/narmme/ugae022)

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,

254

(doi: 10.1038/s41592-024-02528-8)

A Molecular Catalyst‐Driven Sustainable Zinc‐Air Battery Assembly

S Saha, S Mitra, YP Kharwar, HV Annadata, S Roy, A Dutta

– Small

(2024)

21,

e2411021

(doi: 10.1002/smll.202411021)

Development of novel indicators and molecular systems for calcium sensing through protein engineering.

A Climent-Catala, MI Sanchez

– Curr Opin Chem Biol

(2024)

84,

102547

(doi: 10.1016/j.cbpa.2024.102547)

Intermolecular Asymmetric Arylative Dearomatization of 1-Naphthols.

M Kadarauch, TA Moss, RJ Phipps

– J Am Chem Soc

(2024)

146,

34970

(doi: 10.1021/jacs.4c14754)

Selective lithium halide ion-pair sensing by a dynamic metalloporphyrin [2]rotaxane.

JT Wilmore, A Docker, PD Beer

– Dalton Trans

(2024)

54,

1425

(doi: 10.1039/d4dt03026e)

Fragment-based development of small molecule inhibitors targetingMycobacterium tuberculosischolesterol 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)

(doi: 10.1101/2024.10.28.620643)

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)

(doi: 10.26434/chemrxiv-2024-jcmgc-v2)

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

– Journal of the American Chemical Society

(2024)

146,

34260