Theoretical and Computational Chemistry articles for United Kingdom (UK)

Time frame: 1 June 2025 - 30 May 2026

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Count: 37

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
1 0.13
Actively Induced Supercoiling Can Slow Down Plasmid Solutions by Trapping the Threading Entanglements 0.13
1 0.92
Insights from molecular dynamics into bactericidal mechanisms of copper and carbon substrates using reactive force-field 0.92
1 0.29
Water Networks as Hydrophobic Recognition Motifs in Proteins 0.29
3 1.26
Equilibrium molecular structure of cyclic(alkyl)(amino)carbene copper(i) carbazolide with intramolecular agostic and anagostic C–H⋯Cu interactions from gas-phase electron diffraction 0.17
Mechanical properties of graphene oxide from machine-learning-driven simulations 1.00
A core-substituted naphthalene diimide-based supramolecular triangle and its self-assembly into nanostructures 0.09
2 1.24
Ultrafast photophysics of a positive reversibly switchable fluorescent protein 0.38
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals 0.86
1 0.14
Zinc isotopes equilibrium fractionation induced by α-Al2O3 surface adsorption and its implications: A density functional theory study 0.14
1 0.17
Elucidating the Oxygen-Activation Mechanism in Nonheme MnII-, FeII-, or CoII-Containing MOFs Mimicking FeII/2-Oxoglutarate-Dependent Complexes 0.17
1 0.17
Using CEST NMR to Discover Previously Unobserved States on the Free Energy Surface of Proteins: Application to the L99A Cavity Mutant of T4 Lysozyme 0.17
8 6.38
Medium-Range Structural Order in Amorphous Arsenic 0.71
Computing Solvation Free Energies of Small Molecules with Experimental Accuracy 0.67
Extending the Distance Range in Double Electron–Electron Resonance Measurements of Transition Metal Clusters 1.00
Magnetic Hysteresis at 31 K in a Four-Coordinate Dysprosium(III) Amide Complex 1.00
Understanding the Mechanism of Nontraditional Zeolite Synthesis Using In Situ Nuclear Magnetic Resonance Spectroscopy and X-ray Diffraction 1.00
Stepwise Hydration Reveals Conformational Switching in Chiral Prolinol 0.20
Unravelling the Origin of Water’s Thermal Conductivity Maximum: Compressibility, Tetrahedrality and Nuclear Quantum Effects 1.00
Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit 0.80
2 0.57
Capturing Structure and Morphology in Responsive Microgels: From Intrinsic Free Energy to Collective Behavior 0.07
Equilibrium Morphologies of a Macromolecule under Soft Confinement 0.50
6 2.94
Transient tertiary structure in intrinsically disordered proteins revealed by multithermal enhanced sampling 0.10
FMOPhore for hotspot identification and efficient fragment-to-lead growth strategies 1.00
A multi-grained symmetric differential equation model for learning protein-ligand binding dynamics 0.09
Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential 0.80
Direct observation of two-channel photodissociation of carbon monoxide from the hemoglobin subunits 0.38
Zero shot molecular generation via similarity kernels 0.57
3 2.21
Tackling the one-electron self-interaction error within the semilocal density functional framework 0.21
Many-body vertex effects: Time-dependent interaction kernel with correlated multiexcitons in the Bethe-Salpeter equation  1.00
Low-density amorphous ice contains crystalline ice grains 1.00
3 1.56
Elastic Turbulence in Highly Entangled Polymers and Wormlike Micelles 0.75
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice 0.06
Chain-Length-Dependent Correlated Molecular Motion in Polymers 0.75
1 0.15
Structured electrolytes facilitate Grotthuss-type transport for enhanced proton-coupled electron transfer reactions 0.15
3 2.00
Interface-Induced Concentration Enhancement in Glycine Solutions Investigated Using Surface Plasmon Resonance Spectroscopy and Molecular Dynamics Simulations 1.00
Clay Edges Are Dynamic Proton-Conducting Networks Modulated by Structure and pH 0.50
THz Pump Pulse-Driven Temporal Response of Liquid Water Probed by Machine-Learning-Accelerated Non-Equilibrium Molecular Dynamics 0.50

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