Theoretical and Computational Chemistry articles for Spain

Time frame: 1 June 2025 - 30 May 2026

View topic

Count: 25

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
2 0.63
Tuning the Wettability of Hydrophobic Metal–Organic Frameworks by Linker-Doping 0.54
Dynamics of Reconfigurable Plasmonic Metamolecules Characterized by High-Throughput Time-Resolved Circular Differential Scattering 0.10
5 1.88
Real-Time Single-Molecule Observation of a Chemical Reaction Reshaping the Energy Landscape of a Molecular Shuttle 1.00
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
1 0.07
Dinitrogen complexes N2L2 (L = N2, CO, CS, NO+, CN−) 0.07
1 0.25
Solving two and three-body systems with deep neural networks 0.25
2 2.00
Stabilities of Ac3+ Complexes Relevant as Radiopharmaceuticals 1.00
Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes 1.00
2 0.93
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
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
2 0.27
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
1 0.33
Ab initio machine-learning simulation of calcium carbonate from aqueous solutions to the solid state 0.33
6 2.67
Thermally Activated Fluxionality Accelerates Nonradiative Decay in Titania Nanoclusters 0.67
Efficient Nonadiabatic Molecular Dynamics with Machine Learning Hamiltonian Interpolation 0.20
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

Numerical information only (in the tables above) is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International.