Rajat Walia

Theoretical Chemist | Organic Photoelectric Materials
@CityUHongKong | PhD from @HKUniversity

[Rajat Walia @waliabhu]

Excited to share our work in Advanced Materials, where theory-experiment synergy uncovers design principles for zigzag BN-aligned MR-TADF frameworks. L-DABNA-TriB achieves near-degenerate singlet-triplet excited states, delivering an OLED EQEmax of 38.0%.
https://t.co/1Gx8SHy9fd

[Szczepanik Research Group @szczepanikgroup]

Toy Models Reveal Intrinsic Biases in NICS: Insights to Verify NICS Interpretations - Vanden Berghe - 2026 - Journal of Computational Chemistry - Wiley Online Library https://t.co/jGCoPwAhql

[Rajat Walia @waliabhu]

This is gonna be super useful 👏

[ArturoSauza @arturo_sauza]

I wrote a short manual for OpenMolcas because I think the original webpage is not too friendly for new users.

You can look at it here:
https://t.co/YJKbATqqL0

[Rajat Walia @waliabhu]

@softpolaron @NatureComms @ANRFIndia Congratulations Prof. Tiwari and team! 🎊

[TADF Papers @TADF_papers]

Novel Nitrogen‐Free Meta‐Triboron‐Doped PAH via Stepwise Borylations Enables Intrinsic Ultraviolet Thermally Activated Delayed Fluorescence at 378 nm with Narrow FWHM of 8.4 nm/0.073 eV https://t.co/wPMgrbyOC1

[Science News @SciencNews]

The importance of stupidity in scientific research

[TADF Papers @TADF_papers]

Modulating excited state via diversified electron-donating units in MR-TADF emitters: a theoretical exploration of structure–property relationships https://t.co/XrAvNaJNWh

[Rajat Walia @waliabhu]

@szczepanikgroup Looks interesting, can't wait to read the paper on ChemRxiv!

[TADF Papers @TADF_papers]

Modulating excited state via diversified electron-donating units in MR-TADF emitters: a theoretical exploration of structure-property relationships https://t.co/fe43Hbczrh

[Rajat Walia @waliabhu]

@Shashank120794 @ANRFIndia Congratulations Bhai 👏

[Aisworika Mohanty @MAisworika]

Happy to share my first first-author paper from my PhD where we demonstrate that the SF rate is dictated by the TT stabilization in the dimer backbone by changing the electronic coupling...Although the monomer doesn't follow the energy criteria .. @jd1278 https://t.co/vF7L64SXJ6

[Yuanyue Liu @YuanyueL]

Charged defects are important scatters to electron transport and dynamics. Their scatterings now can be accurately calculated using our method:
https://t.co/CeLzoG4ExQ
@PhysRevLett @UTAustin @CockrellSchool @utmechengr

[Rajat Walia @waliabhu]

@C_unelma @ChemRxiv @khartab This looks so useful for mapping steric interactions, great work!

[Rajat Walia @waliabhu]

@kalishankar4 Thank you Dr. Bhattacharyya

[Rajat Walia @waliabhu]

We’re used to singlet-triplet gaps (ΔEₛₜ) being large when orbitals strongly overlap. So how do multiresonant emitters achieve both narrowband emission and efficient TADF? In @NatureMaterials, we uncover the physical origin of small ΔEₛₜ and offer a predictive design model.

[Rajat Walia @waliabhu]

@HarshitJoshi_08 Thanks Harshit, congratulations on your appointment in NIT!

[Rajat Walia @waliabhu]

@fullCIalchemist @ChemColumbia @FlatironInst Congratulations Dr. Hait

[Rajat Walia @waliabhu]

Excited to share our fused MR-TADF emitter for deep-blue OLEDs (12 nm FWHM, 30% EQE) in @advancematerial!

Theory:
↓ HOMO–LUMO exchange
≈ Zero S₁–T₁ gap
↑ SOC via phase-inverted configs
↓ Relaxation via O···H locks
Wavefunction-driven rigidity.

🔗 https://t.co/PCq3VqwvId

[Rajat Walia @waliabhu]

Glad to have made a little contribution to our latest work on MR-TADF-based organic lasers! Thanks to Dr. Tang and Prof. Adachi. We highlight how peripheral engineering modulates molecular interactions to optimize lasing performance @angew_chem

https://t.co/XQbuBW4pTa

#TADF