Theoretical and Computational Chemistry articles for Chinese Academy of Sciences (CAS), China

Time frame: 1 June 2025 - 30 May 2026

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Count: 27

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
1 0.21
Dynamics of Reconfigurable Plasmonic Metamolecules Characterized by High-Throughput Time-Resolved Circular Differential Scattering 0.21
2 0.62
Quantifying Effective Dehydrated Ion Sizes Based on Pore-Ion Steric Properties to Predict Separation Selectivity 0.42
Quantifying Å-Scale Non-Additive Solvation at Nanoparticle Interfaces 0.20
1 0.67
Effect of clay minerals on methane hydrate formation: Thermodynamic and kinetic 0.67
1 0.02
Zinc isotopes equilibrium fractionation induced by α-Al2O3 surface adsorption and its implications: A density functional theory study 0.02
2 0.32
A Force Field Model for Actinyl Cations AnO22+ and AnO2+ (An = U, Np, Pu) Comparable with the AMOEBA Polarizable Force Field 0.27
Counterintuitive Impact of Polar Solubilizing Group Functionalization on Ligand Solubility and f-Block Element Affinity 0.06
6 2.05
Probing Weak Halogen Bonding in Aqueous Solution 0.25
Light-Driven Paramagnetic Tags for Efficient Pseudocontact Shifts Measurements in Protein NMR Spectroscopy 0.55
CH–π Interactions Elucidated at the Single-Molecule Level 0.38
In Situ 3D Structural Determination of Soft Biomaterials by Computationally Assisted Polarized Raman Spectroscopy 0.09
Photon-by-Photon Fluorescence Lifetime Analysis of Within-Burst State Transitions of Single Proteins in Lipid Membranes 0.68
Small Molecules Influence the Physical Microenvironment of Biomolecular Condensates 0.10
3 1.17
Tunable Cooperative Motion, Rigidity, and Glassy Dynamics in Knotted Ring Polymer Melts 0.33
End Curvature-Mediated Entropy Effects on Transport of Nanorods in Polymer Networks 0.50
Behavior of Active Polymer Knots 0.33
4 0.57
Single-engineered-residue solvation perturbations regulate global protein architecture and function 0.20
Evidential deep learning for interatomic potentials 0.05
Anomalous rotational-symmetry breaking in proton arrangement of surface-confined cyclic hydrogen bonds revealed by atomic force spectroscopy 0.32
Single-cell transcriptomics reveals BMP4-BMPR2 signaling promotes radiation resistance in hematopoietic stem cells following injury 0.01
2 0.14
Atomistic Structure of Transient Switching States in Ferroelectric AlScN 0.06
Single-Chain Nanoparticles Break the Strength-Toughness-Processability Trilemma in Polymer Glasses 0.08
4 1.34
Efficient Prediction of Singlet–Triplet Gaps in Delayed Fluorescence Emitters Using Kohn–Sham Orbital Energies 0.50
The Regulatory Mechanism of Water Permeation by the Selectivity Filter Arginine in Aquaporin Revealed by Solid-State NMR and Computational Analyses 0.36
Insights on Surface and Subsurface Differences in C 1s Core-Level Shifts of Metal Carbides 0.38
Revealing the Electronic Structure of Water Imprinted in the Chiral Molecular Environment 0.10
1 0.21
Multi-scale mechanisms of Zn2+ coordination by humic substances from different bio-stabilized sludge: insights from structure-based modeling and molecular dynamics simulations 0.21

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