Theoretical and Computational Chemistry articles for Japan

Time frame: 1 May 2025 - 30 April 2026

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Count: 38

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
1 0.08
Sidestepping Intermolecular Hydrogen Bonds: How Single Water Molecules Adsorb and Assemble on the Calcite(104)–(2 × 1) Surface 0.08
2 1.15
Proton Tautomerism for Anhydrous Superprotonic Conduction in 1,2,3‐Triazolium Dihydrogen Phosphate Crystal 1.00
Solvation Entropy as a Lever for Steering the Macroscopic Properties of a Functional Supramolecular Helical Polymer 0.15
2 2.00
Quantitative evaluation of intermolecular interactions in Fe(iii) spin crossover systems via metal dilution 1.00
Local environment neighbor sensitivity analysis: visualization of cation effect at liquid–solid interface 1.00
2 0.87
Beyond wingtips: backbone alkylation affects the orientation of N-heterocyclic carbenes on gold nanoparticles 0.02
Data-driven approach to elucidate the correlation between photocatalytic activity and rate constants from excited states 0.85
1 1.00
Revisiting NH4+–Na+ cation exchange selectivity on smectites: Implications for ammonium/ammonia distribution and speciation in icy planetesimals, Ceres, and Enceladus 1.00
4 3.30
Macrocyclic and Hydroxamate Ligands for 225Ac Radiopharmaceuticals: Evaluating SSTR2-Targeting Potential 0.30
Synthesis and Photophysical Properties of Ru Homo- and Heterodinuclear Transition Metal Complexes Bearing Tetrakispyrazolylethene as a Bridging Ligand 1.00
Coexisting Displacive and Order–Disorder Lattice Instabilities in the Antiferroelectric Titanite CaTiSiO5 1.00
Spectroscopic Implications for [N–X–N]sup+/sup (X = I, Br)-Type Halonium Compounds with Formal Hypervalency 1.00
2 1.20
Solid-State 2H NMR Analysis for Hierarchical Water Clusters Confined to Quasi-One-Dimensional Molecular Nanoporous Crystals 1.00
Unraveling the Crystal Structures of Ag2Ch (Ch = S, Se, Te) via Simultaneous X-Ray Diffraction and Total Scattering 0.20
8 6.74
Microstructure Evolution during Nonsolvent-Induced Phase Separation: A Joint Experimental–Computational Investigation into Membrane Formation 0.14
Suppression of Melting Temperature Depression of PEG in Solutions by Hydroxyl Groups in Solvents Studied by DSC 1.00
Varying States and Dynamics of Water within Hydrogels across Rubbery-to-Glassy Transition 0.60
Iterative Integral Equation Analysis to Predict Solvation Thermodynamics in Coarse-Grained Polymer Melts Using MARTINI Models 1.00
Dissipative Particle Dynamics Simulation of Multiscale Phase-Separated Structures in Graft-Type Polymer Electrolyte Membrane by Optimization Compared to Scattering Analysis 1.00
Gelation Time of Network-Forming Polymer Solutions with Ion-Binding Cross-Link Junctions 1.00
Phantom Chain Simulations for the Fracture of Star Polymer Networks on the Effect of Arm Molecular Weight 1.00
Butterfly Patterns for Stretched Inhomogeneous Gel Networks Using Large-Scale Molecular Dynamics Simulations 1.00
1 0.95
Hydration-Mediated Energy Landscapes Govern Rotational Flexibility in Membrane-Bound Annexin V Assemblies 0.95
1 0.38
Competing hydrogen-bond orders drive water’s anomalous surface tension 0.38
6 3.86
Nonlocal Orbital-Free Density Functional Theory Incorporating Nuclear Shell Effects 0.25
Tower of Structured Excited States from Measurements 1.00
Wave-Function-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals 0.11
Time-Dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans’ Theorem 0.50
Elastic Turbulence Hides in the Small Scales of Inertial Polymeric Turbulence 1.00
Extracting Nonlinear Dynamical Response Functions from Time Evolution 1.00
1 1.00
Physics-Based Factorized Machine Learning for Predicting Ionic Dielectric Tensors 1.00
7 4.98
Development of a Fluctuation-Assisted Molecular Dynamics Method for the Efficient Exploration of Chemical Reactions 1.00
An Extended Mixed Quantum/Classical Approach for Quantitative Calculation of Complex Refractive Index 1.00
Attenuating Multispin Contributions during Selective Proton–Proton Distance Measurements in Magic Angle Spinning NMR 0.20
Photochemistry and Thermal Chemistry in Polymeric Ceramic Precursors 0.33
Hyper-Raman Spectra in Solution Based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation Theory 1.00
Allegro-FM: Toward an Equivariant Foundation Model for Exascale Molecular Dynamics Simulations 0.44
Machine Learning-Enhanced Structure-Based Gaussian Expansion for Efficient Wavepacket Calculations 1.00

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