Theoretical and Computational Chemistry articles for Italy

Time frame: 1 July 2025 - 30 June 2026

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Count: 29

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
2 0.48
Actively Induced Supercoiling Can Slow Down Plasmid Solutions by Trapping the Threading Entanglements 0.13
Tuning the Wettability of Hydrophobic Metal–Organic Frameworks by Linker-Doping 0.36
2 1.50
Nuclear quantum effects and vibrational resonances in organic hydrates: theoretical and experimental insights from DMSO monohydrate 0.50
Solvation or not solvation: tunneling reactions of molecules embedded in cryogenic matrices 1.00
2 1.33
Diagnosing the Redox Character of Bond Activation by Main Group Centers: Reductive Addition vs Redox-Neutral Insertion as a Case Study 0.83
Structural, Electronic, and Magnetic Properties of KCrF3: A Quantum-Mechanical Investigation 0.50
1 0.33
Integrating NMR Restraints into Coarse-Grained Simulations: Toward Accurate Conformational Ensembles of Complex Protein Systems 0.33
3 2.83
Conformations and Thermodynamics of Mechanically Linked Polyelectrolyte Rings 0.83
Methanol Sorption in Poly(ether imide): Molecular Insights from a Multiscale Study Combining Experiments, Theory, and Simulations 1.00
Effects of Knotting on the Collapse of Active Ring Polymers 1.00
1 0.25
Nanorod Pair Complexes Manipulated via Magnetic Casimir Forces 0.25
1 1.00
Self-assembly Monte Carlo reveals localized entanglement in giant polymer melts 1.00
2 0.50
Nonlocal Orbital-Free Density Functional Theory Incorporating Nuclear Shell Effects 0.25
Hierarchical Knot Formation of Semiflexible Filaments Driven by Hydrodynamics 0.25
3 1.53
Energy landscape statistics and thermodynamics of a machine-learned model of water 0.33
Liquid anomalies and fragility of supercooled antimony 1.00
Electrostatics and viscosity are strongly linked in concentrated antibody solutions 0.20
12 7.38
Adiabatic Connection Correlation Functionals in Metallic Solids from Hartree–Fock Gaussian Basis Set Ground State 1.00
A General Accuracy Ladder for Molecular Structures: From Bonds to Interaction-Driven, Transferable Building Blocks 1.00
Periodic Hirshfeld Atom Refinement 0.10
Accurate Equilibrium Structures of Organic Radicals Made Accessible with Local-Correlation-Enhanced Pisa Composite Schemes 1.00
Weak Noncovalent Interactions in Nonequilibrium Structures: How Good Are the Dispersion Corrections? 0.18
From Energies to Geometries: Development and Validation of a Robust yet Accurate Tool for Explicitly Correlated Structural Optimizations at an Affordable Cost 0.67
“Gold-Standard” Δ-Machine Learned Transferable Potential for Linear Alkanes 0.17
Modeling the Electronic Coupling in Squaraine Thin Films: The Unusual Case of Three Davydov Components 0.33
Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations 1.00
Acid–Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger’s Cat in Glutamine-Derived Crystals 0.60
Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning 0.33
External Reorganization Energy upon Charge Transfer Reactions in Mildly Polar Media: The Case of Naphthalene in Tetrahydrofuran 1.00

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