Theoretical and Computational Chemistry articles for France

Time frame: 1 June 2025 - 30 May 2026

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Count: 44

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
1 0.19
Landing-Energy-Controlled Surface Conformation of Electrosprayed Foldamer Molecules on Au(111) 0.19
1 0.40
Hyperpolarized NMR Combined with Quantum Mechanical Simulations Reveal Atomistic Structures of Calcium Phosphate Prenucleation Clusters 0.40
4 2.09
Programming Palladium Cage Geometry through Ligand Redox Modulation 0.75
Solvation Entropy as a Lever for Steering the Macroscopic Properties of a Functional Supramolecular Helical Polymer 0.46
Quantifying Å-Scale Non-Additive Solvation at Nanoparticle Interfaces 0.10
Evidence for Methylaluminoxane (MAO) Molecular Structure and Reactivity from Ultrahigh Magnetic Field 27Al MAS NMR Spectroscopy Combined with DFT Calculations 0.78
2 1.10
Local entropy in proteins 0.88
Structure-based design of an aromatic helical foldamer–protein interface 0.23
4 2.97
Structural, Electronic, and Magnetic Properties of KCrF3: A Quantum-Mechanical Investigation 0.17
Local Electronic Structure, Magnetic Properties, and Optical Transitions of Nd:YAG: An Integrated Quantum Chemical Methods and Magnetic Resonance Study 1.00
Crystallographic Analysis under Pressure Can Resolve Ambiguity Regarding Chirality: The Case of an Imidazolium-Based Coordination Network 1.00
Organozinc Reagents in Solution: Insights from Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy 0.80
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
2 0.34
A Conceptual Framework for the Crystallizability of Organic Compounds 0.14
Quantum Hydrogen Tunneling in an Iridium Dihydride Complex 0.20
5 1.58
Origins of the Bottlebrush Scattering Peak: Packing and Microphase Separation in Brush-like Polymers 0.17
Predicting Polymer Toughness: A Quantitative Framework Based on Interfacial Coverage Density 0.14
Response of Fluorescent Molecular Rotors in Ternary Macromolecular Mixtures 1.00
Extensional Elasticity and Pearl-Necklace Structures in Amphiphilic Bottlebrushes 0.17
Brushes of “Aggrecan-Like” Double-Comb Polymers: Analytical and Numerical Self-Consistent Field Modeling 0.10
4 0.54
Generative modeling enables molecular structure retrieval from Coulomb explosion imaging 0.07
Anomalous rotational-symmetry breaking in proton arrangement of surface-confined cyclic hydrogen bonds revealed by atomic force spectroscopy 0.03
Coherent X-rays reveal anomalous molecular diffusion and cage effects in crowded protein solutions 0.05
Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution 0.40
2 1.17
Giant spontaneous polarization in zinc-blende III-V semiconductors 0.17
Self-consistent random phase approximation and optimized hybrid functionals for solids 1.00
3 1.45
Time-Dependent Neural Galerkin Method for Quantum Dynamics 0.25
Nonlocal Correlation Effects in dc and Optical Conductivity of the Hubbard Model 0.20
Universal Crossover in the Three-Channel Charge Kondo Model at High Transparency 1.00
3 1.04
An accurate and efficient framework for modeling multimetal competitive adsorption on clay minerals 0.13
Cytoplasmic crowding acts as a porous medium reducing macromolecule diffusion 0.89
Structured electrolytes facilitate Grotthuss-type transport for enhanced proton-coupled electron transfer reactions 0.03
12 6.24
Kinetic Superselectivity in Multivalent Binding 0.40
Rigorous Excited-State Entropy in Finite-Temperature Time-Dependent Density Functional Theory 1.00
Decoupling of Structural and Dynamical Heterogeneity in Hydrogen-Bonded N-Methylformamide–Water Mixtures: A Kerr Effect Study 0.21
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation 1.00
Weak Noncovalent Interactions in Nonequilibrium Structures: How Good Are the Dispersion Corrections? 0.27
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors 0.14
Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation 0.67
The Role of Confined Water in the Emergence of Electrostatic Strong Coupling As Revealed by Nanoseparated Charged Lipid Layers 1.00
Revealing the Electronic Structure of Water Imprinted in the Chiral Molecular Environment 0.33
The Q-AMOEBA (CF) Polarizable Potential 0.90
Structural Fluctuations at Nanoscale and Cooperative Molecular Dynamics in Bulk Water 0.14
Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals 0.17

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