Theoretical and Computational Chemistry articles for Spain

Time frame: 1 May 2025 - 30 April 2026

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Count: 25

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
1 0.10
Dynamics of Reconfigurable Plasmonic Metamolecules Characterized by High-Throughput Time-Resolved Circular Differential Scattering 0.10
4 0.88
Homoleptic and Heteroleptic Borylones L1-B(Ph)-L2 0.07
Homoleptic and Heteroleptic Carbones L1-C-L2 0.07
Water Networks as Hydrophobic Recognition Motifs in Proteins 0.69
Microhydration Dynamics in Molecular Photoswitches: Equilibrium State Reconfiguration in Imine‐Based Architectures 0.06
2 0.78
Dinitrogen complexes N2L2 (L = N2, CO, CS, NO+, CN−) 0.07
Exploring hyperfine coupling in molecular qubits 0.71
3 3.00
Stabilities of Ac3+ Complexes Relevant as Radiopharmaceuticals 1.00
Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes 1.00
Unravelling the Strain: Accurate Ring Strain Energies in Chalcogeniranes and Predictive Models for Most p-Block Three-Membered Rings 1.00
3 1.24
Stepwise Hydration Reveals Conformational Switching in Chiral Prolinol 0.50
Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X-ray Total Scattering 0.43
Hydrogen Bond Interaction Networks in the Mixed Pentamers of Hydrogen Sulfide and Water 0.31
2 1.73
Capturing Structure and Morphology in Responsive Microgels: From Intrinsic Free Energy to Collective Behavior 0.73
Size, Conformation, and Local Domains of Single-Chain Nanoparticles with Intrachain Covalent, Dipolar, and Electrostatic Interactions: Toward Artificial Intrinsically Disordered Proteins 1.00
1 1.00
Determining the Effective DNA Charge Density from Nanopore Translocation Dynamics 1.00
4 1.27
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice 0.19
Foundations of the Ionization Potential Condition for Localized Electron Removal in Density Functional Theory 0.08
Universal Exchange-Correlation Surface Asymptotics: Metal Slabs Versus Semi-infinite Metal Surfaces 0.33
Advancing Natural Orbital Functional Calculations through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems 0.67
1 0.33
Ab initio machine-learning simulation of calcium carbonate from aqueous solutions to the solid state 0.33
4 1.80
Nuclear Quantum Effects on the Dynamics of Bulk Water and Supercooled Aqueous Solutions 1.00
Tuning Solvation Dynamics by Modulating the Shape of Water-Soluble Cationic Nanocages 0.33
Is the Matrix Completion of Reduced Density Matrices Unique? 0.29
Weak Noncovalent Interactions in Nonequilibrium Structures: How Good Are the Dispersion Corrections? 0.18

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