Theoretical and Computational Chemistry articles for Max Planck Society, Germany

Time frame: 1 June 2025 - 30 May 2026

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Count: 24

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
1 0.33
Carbon Residual Chemical Shift Anisotropy as an Analytical Tool for Anomeric Differentiation and Enantiodiscrimination 0.33
1 1.00
On the Ability of Bismuth to Couple Weakly Coordinating Anions 1.00
1 0.19
The flexible behaviour of a trigonal arylimido iron complex 0.19
1 0.07
Metal–ligand covalency of C–H activating iridium complexes from L-edge valence-to-core resonant inelastic X-ray scattering 0.07
1 0.03
Macrocyclic and Hydroxamate Ligands for 225Ac Radiopharmaceuticals: Evaluating SSTR2-Targeting Potential 0.03
5 1.93
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
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 0.02
Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior 1.00
1 0.67
Can Dynamic Helical Polymers be Reduced to Linear Chains of Spins? Non-Local Effects from Polymer Self-Avoidance 0.67
1 0.08
Nanorod Pair Complexes Manipulated via Magnetic Casimir Forces 0.08
1 0.08
Experimental determination of partial charges with electron diffraction 0.08
3 0.25
Generative modeling enables molecular structure retrieval from Coulomb explosion imaging 0.10
Peering inside the black box by learning the relevance of many-body functions in neural network potentials 0.04
Giant activity-induced elasticity in entangled polymer solutions 0.11
2 1.08
Macro-Dipole-Constrained Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces 1.00
Time-Dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans’ Theorem 0.08
1 0.33
Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory 0.33
3 0.25
The moving Born–Oppenheimer approximation 0.13
Cytoplasmic crowding acts as a porous medium reducing macromolecule diffusion 0.02
Delay-facilitated self-assembly in compartmentalized systems 0.11
2 0.56
Periodic Hirshfeld Atom Refinement 0.06
Beyond Electrostatic Screening: Effect of Ion Pairing on Acid–Base Equilibria in Complex Electrolyte Solutions 0.50

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