Theoretical and Computational Chemistry articles for India

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 0.08
Insights from molecular dynamics into bactericidal mechanisms of copper and carbon substrates using reactive force-field 0.08
1 0.67
Carbon Residual Chemical Shift Anisotropy as an Analytical Tool for Anomeric Differentiation and Enantiodiscrimination 0.67
2 1.20
Excitons and solar-harvesting potential of γ-graphyne 0.20
Atomistic picture of the self-assembly dynamics of phenylalanine tripeptide into nanofibres: hierarchical mechanism and the role of on-pathway water dynamics 1.00
2 1.11
Metal–ligand covalency of C–H activating iridium complexes from L-edge valence-to-core resonant inelastic X-ray scattering 0.11
The critical helping hand of water: theory shows the way to obtain elusive, granular information about kinetic asymmetry driven systems 1.00
1 1.00
Theoretical Prediction of Strong Be–B and Be–Al Bonds in [FBeER3]− (E = B, Al; R = H, CH3, Ph) Adducts: Dative or Covalent Bonding? 1.00
1 0.50
Using CEST NMR to Discover Previously Unobserved States on the Free Energy Surface of Proteins: Application to the L99A Cavity Mutant of T4 Lysozyme 0.50
2 2.00
Force-Induced Elastic Softening and Conformational Transitions in a Polyampholyte Chain 1.00
Polymer Conformations with Attractive Bridging Crowder Interactions: Role of Crowder Size 1.00
1 0.63
Evaluating large language model agents for automation of atomic force microscopy 0.63
1 1.00
Density-corrected many-body methods and Kohn-Sham functionals improve molecule-surface interactions for ionic materials 1.00
12 8.68
Opposite Charges, Different Stability: Telomeric G-Quadruplexes in Nanoconfinement 1.00
Investigating Effect of Decoherence on Fano Interference through Raman Spectroscopy 1.00
Tuning Solvation Dynamics by Modulating the Shape of Water-Soluble Cationic Nanocages 0.67
Evaluating MS-ANI vs SS-ANI for Surface Hopping Simulations: A Cyclohexadiene Photochemical Ring-Opening Case Study 1.00
Decoupling of Structural and Dynamical Heterogeneity in Hydrogen-Bonded N-Methylformamide–Water Mixtures: A Kerr Effect Study 0.14
A Hybrid Green–Kubo (hGK) Framework for Calculating Viscosity from Short MD Simulations 1.00
Slow 5F-Trp Dynamics in a Kinetically Trapped Thermodynamically Unstable Protein Probed by Quantitative 19F CEST and Real Time Unfolding NMR Measurements 1.00
Attenuating Multispin Contributions during Selective Proton–Proton Distance Measurements in Magic Angle Spinning NMR 0.60
Interplay between Intrinsic Propensities of Amino Acids, Backbone Hydrogen Bonding, and Solvent Effects Governs the Secondary Structures of Peptides 1.00
When Light Tastes Sweet: Exclusive Sway of Glucose-Mediated Modulation of Excited-State Proton Transfer in Reverse Micelles 1.00
Acid–Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger’s Cat in Glutamine-Derived Crystals 0.10
Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning 0.17

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