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- Currently displaying 4981 - 5000 of 30389 publications
K-means landscapes: exploring clustering solution spaces using energy landscape theory
(2021)
(doi: 10.17863/CAM.71072)
Force-induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains Ring-opening Selectivity of Cyclopropanes
(2021)
(doi: 10.48550/arxiv.2103.15517)
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries.
Physical review letters
(2021)
126
136001
Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Amides.
Journal of the American Chemical Society
(2021)
143
4928
(doi: 10.1021/jacs.1c01556)
Electrically Induced Mixed Valence Increases the Conductivity of Copper Helical Metallopolymers.
Adv Mater
(2021)
33
2100403
(doi: 10.1002/adma.202100403)
Controlled Ligand Exchange Between Ruthenium Organometallic Cofactor Precursors and a Naïve Protein Scaffold Generates Artificial Metalloenzymes Catalysing Transfer Hydrogenation
Angewandte Chemie
(2021)
133
11014
(doi: 10.1002/ange.202015834)
Controlled Ligand Exchange Between Ruthenium Organometallic Cofactor Precursors and a Naïve Protein Scaffold Generates Artificial Metalloenzymes Catalysing Transfer Hydrogenation.
Angewandte Chemie International Edition
(2021)
60
10919
(doi: 10.1002/anie.202015834)
Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field.
Journal of chemical theory and computation
(2021)
17
2323
(doi: 10.1021/acs.jctc.0c01286)
Scaling analysis reveals the mechanism and rates of prion replication in vivo.
Nature Structural and Molecular Biology
(2021)
28
365
(doi: 10.1038/s41594-021-00565-x)
Routes to cubic ice through heterogeneous nucleation.
Proceedings of the National Academy of Sciences of the United States of America
(2021)
118
e2025245118
(doi: 10.1073/pnas.2025245118)
2021 roadmap on lithium sulfur batteries
Journal of Physics: Energy
(2021)
3
031501
(doi: 10.1088/2515-7655/abdb9a)
Calculation of absolute molecular entropies and heat capacities made simple.
Chemical Science
(2021)
12
6551
(doi: 10.1039/d1sc00621e)
Excited state character of Cibalackrot-type compounds interpreted in terms of Huckel-aromaticity: a rationale for singlet fission chromophore design
Chemical Science
(2021)
12
6159
(doi: 10.1039/d1sc00382h)
Computation of the chemical potential and solubility of amorphous solids
The Journal of chemical physics
(2021)
154
124502
(doi: 10.1063/5.0038955)
Launching science, society and policy
Royal Society open science
(2021)
8
210438
(doi: 10.1098/rsos.210438)
High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium
(2021)
(doi: 10.48550/arxiv.2103.13123)
CSPα reduces aggregates and rescues striatal dopamine release in α-synuclein transgenic mice
Brain: a journal of neurology
(2021)
144
1661
(doi: 10.1093/brain/awab076)
The role of clearance mechanisms in the kinetics of pathological protein aggregation involved in neurodegenerative diseases.
The Journal of Chemical Physics
(2021)
154
125101
(doi: 10.1063/5.0031650)
Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation down to Ultra-low Temperatures at Coupled Cluster Accuracy
(2021)
(doi: 10.48550/arxiv.2103.13063)