Subrata Jana - Publications

Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems.

Journal: Journal of chemical theory and computation

Published: June 12, 2026

Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells.

Journal: The journal of physical chemistry. A

Published: May 29, 2026

Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning.

Journal: The journal of physical chemistry letters

Published: August 04, 2025

Strain trailing band engineering and phonon transport of high ZT ZrCoBi half-Heusler alloy: a mechanistic understanding from first principles.

Journal: Physical chemistry chemical physics : PCCP

Published: May 12, 2025

An Analysis of Regularized Second-Order Energy Expressions in the Context of Post-HF and KS-DFT Calculations: What Do We Gain and What Do We Lose?

Journal: Journal of chemical theory and computation

Published: March 25, 2025

Next-Generation Teleophthalmology: AI-enabled Quality Assessment Aiding Remote Smartphone-based Consultation.

Journal: Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference

Published: March 05, 2025

Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors.

Journal: The Journal of chemical physics

Published: September 24, 2024

Sulfated xylogalactofucans from Spatoglossum asperum: Production, structural features and antiviral activity.

Journal: Carbohydrate research

Published: July 23, 2024

First step toward a parameter-free, nonlocal kinetic energy density functional for semiconductors and simple metals.

Journal: The Journal of chemical physics

Published: February 23, 2024

Anti-respiratory syncytial virus and anti-herpes simplex virus activity of chemically engineered sulfated fucans from Cystoseira indica.

Journal: Carbohydrate polymers

Published: January 25, 2024

Semilocal Meta-GGA Exchange-Correlation Approximation from Adiabatic Connection Formalism: Extent and Limitations.

Journal: The journal of physical chemistry. A

Published: October 09, 2023

Correction to "Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory".

Journal: Journal of chemical theory and computation

Published: October 02, 2023