Theoretical and Computational Chemistry articles for China

Time frame: 1 June 2025 - 30 May 2026

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Count: 143

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
4 3.90
Solvent Effects on the Mechanical Enhancement of Wet-Drawn Carbon Nanotube Assemblies 1.00
Dynamics of Reconfigurable Plasmonic Metamolecules Characterized by High-Throughput Time-Resolved Circular Differential Scattering 0.90
Engineered Microalgal Extracellular Vesicles for Enhancing Mitochondrial Homeostasis in Radiodermatitis Prevention 1.00
Metal Armor-Decorated Neutrophil Micromotors with Self-Propelled and Targeting Function for Brain Injury Precise Therapy 1.00
1 1.00
Hidden Electrides in Alkali Auride Bimetallenes With Programmable Anionic Electron Lattices 1.00
1 1.00
K‐Edge‐Inspired Selenomelanin Hydrogel: An X‐Ray Filtering Biomaterial for Skin Protection in Radiotherapy 1.00
3 2.45
Trityl-Nitroxide Triradicals for Efficient High-Field Dynamic Nuclear Polarization 0.45
Research on the Mechanism of Enhancing the Adsorption Capacity of Molecularly Imprinted Polymers Based on the Molecular Crowding Effect 1.00
Hydrogen-Bond Duality Underlying the Enthalpy Anomaly in D2O-Ethanol Mixtures 1.00
5 3.55
Homoleptic and Heteroleptic Borylones L1-B(Ph)-L2 0.87
Homoleptic and Heteroleptic Carbones L1-C-L2 0.87
Quantifying Effective Dehydrated Ion Sizes Based on Pore-Ion Steric Properties to Predict Separation Selectivity 0.67
Quantifying Å-Scale Non-Additive Solvation at Nanoparticle Interfaces 0.65
Spatio‐Temporal Processes of Diffusion‐Controlled Communication in Hierarchical Multi‐Compartments 0.50
5 3.87
Dinitrogen complexes N2L2 (L = N2, CO, CS, NO+, CN−) 0.87
Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients 0.17
Few-shot molecular property optimization via a domain-specialized large language model 1.00
AM-C33: an altermagnetic carbon 1.00
AIQM2: organic reaction simulations beyond DFT 0.83
4 3.33
Insights into CO2-hexane phase behavior under inorganic nanopore confinement: a Wang-Landau transition-matrix Monte Carlo study 0.33
Unraveling tar formation mechanisms in pyrolysis of tar-rich and tar-containing coals: A combined ReaxFF MD and experimental study 1.00
Effect of clay minerals on methane hydrate formation: Thermodynamic and kinetic 1.00
Effect of pyrolysis products phase behavior on the fluid production in the in-situ conversion of medium-low maturity shale 1.00
1 1.00
Spatiotemporal patterns of gross alpha and beta radioactivity in surface water and tap water and implications for radiological exposure: A 12-year study in Beijing, China 1.00
2 2.00
The NH4+–N Adsorption Performance Regulated by the External Surface of Water Storage Clay: Particle Size Effect and Path Analysis 1.00
Environmental Radiological Monitoring and Risk Assessment in Shale Gas Areas 1.00
1 0.40
Association of the Ionizable Organic Compound Lamotrigine with Dissolved Humic Acid: Mechanistic Insights and Modeling Optimization 0.40
1 0.75
Solving two and three-body systems with deep neural networks 0.75
1 0.86
Zinc isotopes equilibrium fractionation induced by α-Al2O3 surface adsorption and its implications: A density functional theory study 0.86
8 7.49
Elucidating the Oxygen-Activation Mechanism in Nonheme MnII-, FeII-, or CoII-Containing MOFs Mimicking FeII/2-Oxoglutarate-Dependent Complexes 0.83
Toward Quantitative Computations of Exchange Coupling Constants in Transition-Metal Complexes via Multireference Driven Similarity Renormalization Group 1.00
Tuning the Magnetic Anisotropy and Energy Barrier of Sulfido-Bridged Dy2 Field-Induced Single-Molecule Magnets through Solvent Ligation 1.00
An Ab Initio Calculation and Feature Attribution Analysis Study on Bipyramidal Mononuclear Dysprosium Complexes: Magnetic Anisotropy, Single-Molecule Magnet Property, and the Effect of Covalency 1.00
A Force Field Model for Actinyl Cations AnO22+ and AnO2+ (An = U, Np, Pu) Comparable with the AMOEBA Polarizable Force Field 0.80
Bonding Analysis of Diazoalkenes and Alkylidene Ketenes: Carbone Analogues or Not? 1.00
Distinct Difference in the Geometries of NCCL– Anions (L = N2, CO, CS): A Balance Between π Conjugation and Steric Repulsion 0.86
Counterintuitive Impact of Polar Solubilizing Group Functionalization on Ligand Solubility and f-Block Element Affinity 1.00
1 1.00
FAT-5/SCD5-mediated lipid localization in lysosomes alleviates gamma radiation injury in Caenorhabditis elegans 1.00
1 1.00
Synergistic stabilization of lead and arsenic by biochar-derived dissolved organic matter and iron-doped mediated montmorillonite: Molecular mechanism and environmental implications 1.00
14 11.62
Characterizing Gateway Modes for Solid–Solid Phase Transitions in Organic Crystals: The Thermosalient 4‑DBpFO 0.10
Probing Weak Halogen Bonding in Aqueous Solution 0.25
Supramolecular Interactions Modulate Raman Relaxation in D5h Symmetric Dy(III) Single-Molecule Magnets Opening the Magnetic Hysteresis up to 50 K 0.75
Hydrogen-Bonding Chains Twist the Peptide Bond as Revealed by Rotational Spectroscopy in N-Ethylformamide–Water Complexes 1.00
Quantitative Membrane Paramagnetic Relaxation Enhancement (mPRE) Measurements on Lipid-Anchored Proteins: Insight into Orientational Dynamics 1.00
Proton-Transfer Isomerization Driven by Strong Electric Fields in Aqueous Microdroplets 1.00
Light-Driven Paramagnetic Tags for Efficient Pseudocontact Shifts Measurements in Protein NMR Spectroscopy 1.00
CH–π Interactions Elucidated at the Single-Molecule Level 1.00
In Situ 3D Structural Determination of Soft Biomaterials by Computationally Assisted Polarized Raman Spectroscopy 1.00
iDe Novo/i Structure Determination of Covalent Organic Frameworks by NMR Crystallography 0.92
Photon-by-Photon Fluorescence Lifetime Analysis of Within-Burst State Transitions of Single Proteins in Lipid Membranes 1.00
Quantum Hydrogen Tunneling in an Iridium Dihydride Complex 0.60
Small Molecules Influence the Physical Microenvironment of Biomolecular Condensates 1.00
Turing-Patterned Catalyst-Ionomer Architectures for Enhanced Mass Transport in Anion Exchange Membrane Fuel Cells 1.00
11 9.52
Collapse and Phase Separation of Miscible Diblock Copolymers in Single Good Solvents 1.00
Predicting Polymer Toughness: A Quantitative Framework Based on Interfacial Coverage Density 0.86
Tunable Cooperative Motion, Rigidity, and Glassy Dynamics in Knotted Ring Polymer Melts 0.67
End Curvature-Mediated Entropy Effects on Transport of Nanorods in Polymer Networks 1.00
Varying States and Dynamics of Water within Hydrogels across Rubbery-to-Glassy Transition 0.40
Regulation Mechanism of Entropy–Enthalpy Compensation Effect on Charge Trap Energy Levels in Hydrogen-Bonded PP-g-MA/PVDF Composites 1.00
Identifying Memory Effects in Short-Time Dynamics of Polymer Systems by Machine Learning 1.00
Behavior of Active Polymer Knots 1.00
Chain Conformation and Packing Structure of Interlocked Ring Polymers in Semidilute Solutions: The Role of Topological Catenation 1.00
DNA Topoisomerase-Mediated Formation of DNA Olympic Gel: Kinetics of Catenation, Topological and Mechanical Properties 1.00
Interfacial Dynamics and Mechanical Properties of Substrate-Supported [c2]Daisy Chain Networks 0.60
15 12.74
Bridging quantum mechanics to liquid properties via a universal organic force field 0.69
OMNI-P2x universal neural network potential for excited-state simulations 0.38
Optical imaging of the intrinsic adsorption kinetics in single zeolite nanoparticles 1.00
Single-engineered-residue solvation perturbations regulate global protein architecture and function 1.00
A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention 1.00
Competing hydrogen-bond orders drive water’s anomalous surface tension 0.63
Theoretical prediction for monitoring Jahn-Teller vibrational evolution using real-space tip-enhanced Raman imaging 1.00
Chlorella-derived extracellular vesicle-based nanogels suppress cGAS-STING for treatment of radiation-induced lung injury 1.00
Evidential deep learning for interatomic potentials 1.00
Anomalous rotational-symmetry breaking in proton arrangement of surface-confined cyclic hydrogen bonds revealed by atomic force spectroscopy 0.85
A foundation machine learning potential with polarizable long-range interactions for materials modelling 1.00
Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential 0.20
On-chip Cherenkov radiation tuning in 3.2-14 THz 1.00
Binding memory of liquid molecules 1.00
Single-cell transcriptomics reveals BMP4-BMPR2 signaling promotes radiation resistance in hematopoietic stem cells following injury 1.00
3 3.00
First-principles framework for exchange interactions and red-shifted luminescence of Cr3+ ion pairs in strong crystal field environments 1.00
Capturing long-range interactions with a reciprocal-space neural network 1.00
Extending nonlocal kinetic energy density functionals to isolated systems via a density-functional-dependent kernel 1.00
1 1.00
Deciphering the nature of 𝑋⁡(2300) with the PACIAE model 1.00
16 10.62
On-the-Fly Nonadiabatic Molecular Dynamics Reveals Dissociation Mechanisms of Multiply Charged Molecules 1.00
Nonlocal Orbital-Free Density Functional Theory Incorporating Nuclear Shell Effects 0.50
Field-Emission-Induced Terahertz Plasma Waves and Instabilities in Microdischarges 0.50
Superchanneling and Radiation of Ultrarelativistic Electron Beams in Disordered Porous Material 1.00
Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces 0.19
Wave-Function-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals 0.06
Atomistic Structure of Transient Switching States in Ferroelectric AlScN 1.00
Time-Dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans’ Theorem 0.42
Control of Dipolar Dynamics by Geometrical Programming 0.07
Variational Machine Learning Model for Electronic Structure Optimization via the Density Matrix 1.00
Importance of Nonadiabatic Effects in Kohn Anomalies in 1D Metals 0.06
Machine-Learning Interatomic Potentials for Long-Range Systems 0.83
Memory Kernel Coupling Theory: Obtaining Time Correlation Function from Higher-Order Moments 1.00
Single-Chain Nanoparticles Break the Strength-Toughness-Processability Trilemma in Polymer Glasses 1.00
Predicting and Understanding Diffusion Lengths and Lifetimes in Solids via a Many-Body Ab Initio Method: The Role of Coupled Dynamics 1.00
Machine Learning Potential for Electrochemical Interfaces with Hybrid Representation of Dielectric Response 1.00
1 1.00
Efficiently Laser Driven Terahertz Surface Plasmon Polaritons on Long Metal Wire 1.00
5 4.04
Electron localization in noncompact covalent bonds captured by the r2SCAN+V approach 0.29
An accurate and efficient framework for modeling multimetal competitive adsorption on clay minerals 0.75
Phase-transition-like behaviors of sequence-selective dynamic bonds 1.00
Capturing the native structure of membrane proteins using vesicles 1.00
Global universal scaling and ultrasmall parameterization in machine-learning interatomic potentials with superlinearity 1.00
2 0.63
Understanding the density maximum of water with machine-learned potentials 0.19
Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments 0.44
35 30.26
Cavity-Enhanced Raman Spectroscopy Revealed Competitive Hydrogen-Bond Restructuring in Ethanol–Water Solutions 1.00
Interaction in Confined Environment (ICE): A Composite Descriptor for Quantifying Guest–Host Interactions in MOFs 1.00
Hydrogen-Bond Exchange Governs Opposite Vitrification Behaviors in Cryoprotectant Solutions 1.00
Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation Generation 1.00
Composite Structural Descriptors Reveal Microscopic Structural Heterogeneity in Liquid Water 1.00
Microheterogeneity and Decoupled Dynamics in N-Methyl-2-pyrrolidone (NMP)–Water Solutions Probed with Ultrafast Infrared Spectroscopy and Molecular Dynamics Simulations 1.00
Bond Dissociation Energy of NO with Subwavenumber Precision via State-to-State Resolved Threshold Fragment Yield Spectroscopy 1.00
Molecular Origin of Correlated Bath Effects in Photoinduced Charge Transfer Dynamics in Polar Solvents 0.55
Reassessing DFT Rankings for Ambimodal Cycloadditions: The Impact of Accurate CCSD(T) Benchmarks and New Doubly-Hybrid Functionals 1.00
Active Learning of Anharmonic Phonon Transport Across Carbon Allotropes 1.00
Equation-of-Motion Block-Correlated Coupled Cluster Theory with up to Four-Block Correlation for Excited Electronic States of Strongly Correlated Systems 1.00
Multiscale Mechanisms of Adsorbed Water in Desensitizing Energetic Material NTO: A Combined Computational and Experimental Unraveling 1.00
UTDA-xDH: Accurate Doublet–Doublet Excitation Energies via XYG3-Type Doubly Hybrid Density Functionals within the Unrestricted Tamm–Dancoff Approximation 1.00
Clay Edges Are Dynamic Proton-Conducting Networks Modulated by Structure and pH 0.50
Efficient Prediction of Singlet–Triplet Gaps in Delayed Fluorescence Emitters Using Kohn–Sham Orbital Energies 1.00
Nonadiabatic Dynamics of the Molecular Tully Models with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory 1.00
Hydrophobic Shielding Preserves Transmembrane Secondary Structure in the Gas Phase 1.00
Tuning Emission Energy by Atomic Substitution in Cr3+-Doped K2ABF6 (A = Li, Na; B = Al, Ga, In) Fluorides 0.03
Light-Driven Trap Engineering in Direct Z-Scheme Channels for Ultrafast N2 Fixation 1.00
“Gold-Standard” Δ-Machine Learned Transferable Potential for Linear Alkanes 0.17
Absorption Spectra with Kernel Polynomial Neural Quantum States 1.00
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors 0.38
The Regulatory Mechanism of Water Permeation by the Selectivity Filter Arginine in Aquaporin Revealed by Solid-State NMR and Computational Analyses 0.71
–NH2 Driven Dynamic Reconstruction of Hydrogen-Bond Networks in 3-Aminopropanol–Water System Revealed by Two-Dimensional Correlation Raman Spectroscopy 1.00
Structure of Organoboron Dyes and Multiphoton Absorption: Insights from Theory 0.25
Robust Ferroelectricity in Silicon Dioxide upon Intercalation of Ammonia 1.00
Critical Size Transitions in Silicon Nanowires: Amorphization, Phonon Hydrodynamics, and Thermal Conductivity 1.00
Near-DFT: Accurate Prediction of Isotropic Hyperfine Couplings in Nitrogen Radicals 1.00
Benchmarking HF Exchange in Simulated Spectra with TD-DFT of Ligand-Protected Noble Metal Clusters 1.00
Insights on Surface and Subsurface Differences in C 1s Core-Level Shifts of Metal Carbides 1.00
Deciphering the Role of Hydrogen Bonding and Water Dynamics in Hole Transfer on Anatase TiO2(101): An ab Initio Quantum Dynamics Study 1.00
Watching Vibrations Steer Electrons: Ultrafast Vibration-Induced Absorption Switching through Real-Time Orbital Modulation in a Confined Quantum System 1.00
Revealing the Electronic Structure of Water Imprinted in the Chiral Molecular Environment 0.67
State Function-Based Correction: A Simple and Efficient Free-Energy Correction Algorithm for Large-Scale Relative Binding Free-Energy Calculations 1.00
Generalized Valence Bond-Based Block-Correlated Coupled Cluster Theory with up to Five-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems 1.00
1 1.00
Multi-scale mechanisms of Zn2+ coordination by humic substances from different bio-stabilized sludge: insights from structure-based modeling and molecular dynamics simulations 1.00

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