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  • Currently displaying 1281 - 1300 of 30425 publications
Author(s)
Publication title
Journal Name
Publication year
Efficient Composite Infrared Spectroscopy: Combining the Doubly-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 ed. in English)
(2024)
64
Development of an Automated Workflow for Screening the Assembly and Host-Guest Behaviour of Metal-Organic Cages towards Accelerated Discovery
A Basford, AH Bernardino, P Teeuwen, B Egleston, J Humphreys, K Jelfs, J Nitschke, I Riddell, R Greenaway
(2024)
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
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
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)
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
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
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
Studies on approaches for sequencing cytosine modifications and the identification of their protein readers
JM Edgerton
(2024)
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
YS Ye, A Laverny, MD Wodrich, R Laplaza, F Fadaei-Tirani, R Scopelliti, C Corminboeuf, N Cramer
J Am Chem Soc
(2024)
146
Sequence-selective pulldown of recognition-encoded melamine oligomers using covalent capture on a solid support †
resid: I-8060-2017, D Sun, M Dhiman, CA Hunter
(2024)
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
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
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
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
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
Intermolecular Asymmetric Arylative Dearomatization of 1‑Naphthols
M Kadarauch, TA Moss, RJ Phipps
J Am Chem Soc
(2024)
146
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
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)