Theoretical and Computational Chemistry articles for Germany

Time frame: 1 May 2025 - 30 April 2026

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Count: 77

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
3 2.40
Gating Upconversion Electroluminescence in a Single Molecule via Adsorption-Induced Interaction of Unpaired Spin 1.00
Landing-Energy-Controlled Surface Conformation of Electrosprayed Foldamer Molecules on Au(111) 0.73
Sidestepping Intermolecular Hydrogen Bonds: How Single Water Molecules Adsorb and Assemble on the Calcite(104)–(2 × 1) Surface 0.67
1 1.00
Predicting Atomic Charges in MOFs by Topological Charge Equilibration 1.00
8 3.12
Homoleptic and Heteroleptic Borylones L1-B(Ph)-L2 0.07
Homoleptic and Heteroleptic Carbones L1-C-L2 0.07
AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry 0.50
Quantifying Å-Scale Non-Additive Solvation at Nanoparticle Interfaces 0.10
Microhydration Dynamics in Molecular Photoswitches: Equilibrium State Reconfiguration in Imine‐Based Architectures 0.39
Spatio‐Temporal Processes of Diffusion‐Controlled Communication in Hierarchical Multi‐Compartments 0.50
π‐Electron Donation at the Sulfoximidoyl Nitrogen Atom 1.00
Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity 0.50
2 2.00
The flexible behaviour of a trigonal arylimido iron complex 1.00
Advances in the understanding of molecular beryllium element bonding 1.00
8 4.85
Metal–ligand covalency of C–H activating iridium complexes from L-edge valence-to-core resonant inelastic X-ray scattering 0.22
Dinitrogen complexes N2L2 (L = N2, CO, CS, NO+, CN−) 0.07
A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles 1.00
Data-driven approach to elucidate the correlation between photocatalytic activity and rate constants from excited states 0.15
Differences and similarities in the chemical bonding of intermetallic phases in the Ca–Al–Pt system 1.00
What distinguishes the strength and the effect of a Lewis base: insights with a strong chromogenic silicon Lewis acid 1.00
Structure-based design of an aromatic helical foldamer–protein interface 0.41
Accurate vibrational hydrogen-bond shift predictions with multicomponent DFT 1.00
2 0.70
Direct Determination of Hydration Shell Thickness of Molecular Clusters 0.20
Macrocyclic and Hydroxamate Ligands for 225Ac Radiopharmaceuticals: Evaluating SSTR2-Targeting Potential 0.50
12 6.25
Probing Weak Halogen Bonding in Aqueous Solution 0.20
Solvent-Induced Stereomutation in Supramolecular Assemblies Explained by Hansen Solubility Parameters 0.04
Integrating NMR Restraints into Coarse-Grained Simulations: Toward Accurate Conformational Ensembles of Complex Protein Systems 0.17
Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms 0.80
Medium-Range Structural Order in Amorphous Arsenic 0.29
Depletion of the Protein Hydration Shell with Increasing Temperature Observed by Small-Angle X-ray Scattering and Molecular Simulations 0.40
A Conceptual Framework for the Crystallizability of Organic Compounds 0.50
Understanding and Controlling the Colloidal Stability of CdSe Nanoplatelets by Solvation Force Engineering 0.70
Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields 0.53
Stable and Accurate Orbital-Free Density Functional Theory Powered by Machine Learning 1.00
Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior 1.00
Hydrogen Bond Interaction Networks in the Mixed Pentamers of Hydrogen Sulfide and Water 0.63
5 3.40
Selective Fluorescence Correlation Spectroscopy to Reveal Solvent Effects on P(NDI2OD-T2) Copolymers in Solutions 1.00
Apparent Interactions, Cross-Linking Induced Ordering, and Cross-Link Repulsion in Model Conetworks as Revealed by Scattering Data 1.00
Capturing Structure and Morphology in Responsive Microgels: From Intrinsic Free Energy to Collective Behavior 0.20
Interfacial Dynamics and Mechanical Properties of Substrate-Supported [c2]Daisy Chain Networks 0.20
Can Dynamic Helical Polymers be Reduced to Linear Chains of Spins? Non-Local Effects from Polymer Self-Avoidance 1.00
1 0.08
Nanorod Pair Complexes Manipulated via Magnetic Casimir Forces 0.08
9 5.11
Learning data-efficient coarse-grained molecular dynamics from forces and noise 0.75
Generative modeling enables molecular structure retrieval from Coulomb explosion imaging 0.27
Extending the range of graph neural networks with global encodings 0.87
Anomalous rotational-symmetry breaking in proton arrangement of surface-confined cyclic hydrogen bonds revealed by atomic force spectroscopy 0.13
Coherent X-rays reveal anomalous molecular diffusion and cage effects in crowded protein solutions 0.79
Peering inside the black box by learning the relevance of many-body functions in neural network potentials 0.87
Evaluating large language model agents for automation of atomic force microscopy 0.25
Zero shot molecular generation via similarity kernels 0.29
Giant activity-induced elasticity in entangled polymer solutions 0.90
1 1.00
Factorization of static perturbation theory for weakly coupled systems using imaginary time 1.00
1 0.83
Giant spontaneous polarization in zinc-blende III-V semiconductors 0.83
5 3.68
Macro-Dipole-Constrained Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces 1.00
Nonlocal Correlation Effects in dc and Optical Conductivity of the Hubbard Model 0.60
Determining the Chemical Potential via Universal Density Functional Learning 1.00
Time-Dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans’ Theorem 0.08
Contribution of Water Molecules to the Electronic Dipole Moment across the Gold-Water Interface 1.00
1 0.33
Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory 0.33
6 3.46
Direct evidence of acid-driven protein desolvation 0.83
The moving Born–Oppenheimer approximation 0.13
Hierarchical friction memory leads to subdiffusive configurational dynamics of fast-folding proteins 1.00
Water-mediated hydrogen bonds and local side-chain interactions in the cooperative collapse and expansion of PNIPAM oligomers 0.40
Cytoplasmic crowding acts as a porous medium reducing macromolecule diffusion 0.11
Delay-facilitated self-assembly in compartmentalized systems 1.00
12 7.78
Lost in Projection? Gaussian Filtering Recovers Hidden Conformational States 1.00
Fine-Tuning Unifies Foundational Machine-Learned Interatomic Potential Architectures at ab initio Accuracy 1.00
Periodic Hirshfeld Atom Refinement 0.25
Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites 0.43
Beyond Electrostatic Screening: Effect of Ion Pairing on Acid–Base Equilibria in Complex Electrolyte Solutions 1.00
Predicting the Dynamic Viscosity of High-Concentration Antibody Solutions with a Chemically Specific Coarse-Grained Model 1.00
A Scalable Route to First-Order Response Properties with Correlated Sampling Phaseless Auxiliary-Field Quantum Monte Carlo 0.25
Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation 0.33
THz Pump Pulse-Driven Temporal Response of Liquid Water Probed by Machine-Learning-Accelerated Non-Equilibrium Molecular Dynamics 0.50
Acid–Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger’s Cat in Glutamine-Derived Crystals 0.30
Symmetric Ligand Binding Pathways and Dual-State Bottleneck in [NiFe] Hydrogenases from Unbiased Molecular Dynamics 1.00
Structural Fluctuations at Nanoscale and Cooperative Molecular Dynamics in Bulk Water 0.71

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