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  • Currently displaying 341 - 360 of 29614 publications
Author(s)
Publication title
Journal Name
Publication year
Energy Landscapes of Model Knotted Polymers
T Hao, Y Ge, MA Miller, A L N Francesco, DJ Wales
Computational and Theoretical Chemistry
(2025)
21
Revealing and Mitigating Crossover-Driven Side Reactions in Ferrocyanide-Based Redox Flow Batteries.
E Latchem, T Kress, MA de h-Óra, A Wang, Q Song, A Forse
ACS electrochemistry
(2025)
1
Predicting Experimental Success in De Novo Binder Design: A Meta-Analysis of 3,766 Experimentally Characterised Binders
MD Overath, ASH Rygaard, CP Jacobsen, V Brasas, O Morell, P Sormanni, TP Jenkins
(2025)
Multi-head committees enable direct uncertainty prediction for atomistic foundation models
H Beck, P Simko, LL Schaaf, O Marsalek, C Schran
(2025)
An accurate and efficient framework for modelling the surface chemistry of ionic materials.
BX Shi, AS Rosen, T Schäfer, A Grüneis, V Kapil, A Zen, A Michaelides
Nat Chem
(2025)
17
Celebrating the 60th birthday and achievements of Professor Ulli Steiner
S Guldin, M Kolle, S Vignolini, BD Wilts
Soft Matter
(2025)
21
Learning radical excited states from sparse data
J Shen, LE Walker, K Ma, JD Green, H Bronstein, KT Butler, TJH Hele
Chemical science
(2025)
16
Tumor-Specific STING Agonist Synthesis via a Two-Component Prodrug System
N-S Hsu
(2025)
Design and characterisation of a thin plate heat exchanger for fouling studies
J Brown, SM Clarke, G Kawaley, MJ Sargent, MA Turner, DI Wilson
Heat and Mass Transfer
(2025)
61
Correction: Modifying recombinant purple acid phosphatase using computational design.
A Venkatramani, M Ali, O Predeina, JC Molloy, P Sormanni, EAH Hall
European biophysics journal : EBJ
(2025)
Allylic Amination of Alkenyl Alcohols: Simultaneous Control of Chemoselectivity and Enantioselectivity in Nitrene Transfer Using Ion-Paired Catalysts
HK Adams, A Fanourakis, A Dahiya, I Băltăreţu, RJ Phipps
ACS Catal
(2025)
15
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride–Water Interface
Y Wang, H Luo, XR Advincula, Z Zhao, A Esfandiar, D Wu, KD Fong, L Gao, AS Hazrah, T Taniguchi, C Schran, Y Nagata, L Bocquet, M-L Bocquet, Y Jiang, A Michaelides, M Bonn
J Am Chem Soc
(2025)
147
Overhauser dynamic nuclear polarization effect in alkali metals
BLD Rinkel, K Märker, M Juramy, S Paul, S Menkin, CP Grey
Physical Review B
(2025)
112
Pore Network Tortuosity Controls Fast-Charging in Supercapacitors
T Kress, X Liu, A Forse
(2025)
Geometric direct minimization for low-spin restricted open-shell Hartree-Fock
HGA Burton
(2025)
A Charge-Driven Strategy for Covalent Modification and Modulation of Biomolecular Condensates
Z Chen, L Liu, J Cattin, TPJ Knowles, GJL Bernardes
J Am Chem Soc
(2025)
147
Structural and Gas Uptake Studies on Iron(II) β-Diketiminate Metallomacrocycles
AN Barrett, L Webster, D Gasperini, R Castaing, MF Mahon, RL Webster
Organometallics
(2025)
44
Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
M Mandal, MR Hermes, F Berger, J Sauer, L Gagliardi
The Journal of Physical Chemistry C
(2025)
129
Collinear Jahn–Teller Ordering Induces Monoclinic Distortion in “Defect-Free” LiNiO2
GS Phillips, JMA Steele, FN Sayed, L Karger, LAV Nagle-Cocco, AR Genreith-Schriever, GE Pérez, DA Keen, J Janek, T Brezesinski, JD Bocarsly, SE Dutton, CP Grey
Journal of the American Chemical Society
(2025)
147
Opinion: The role of AerChemMIP in advancing climate and air quality research
PT Griffiths, LJ Wilcox, RJ Allen, V Naik, FM O'Connor, M Prather, A Archibald, F Brown, M Deushi, W Collins, S Fiedler, N Oshima, LT Murray, BH Samset, C Smith, S Turnock, D Watson-Parris, PJ Young
Atmospheric Chemistry and Physics
(2025)
25