A5047780684- Organic Electronics and Photovoltaics
- Conducting polymers and applications
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Organic Light-Emitting Diodes Research
- Perovskite Materials and Applications
- Molecular Junctions and Nanostructures
- Crystallography and molecular interactions
- Fullerene Chemistry and Applications
- Advanced Photocatalysis Techniques
- Carbon Nanotubes in Composites
- Synthesis and Properties of Aromatic Compounds
- Photochemistry and Electron Transfer Studies
- Luminescence and Fluorescent Materials
- Catalytic C–H Functionalization Methods
- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Synthesis and Catalytic Reactions
- Electrocatalysts for Energy Conversion
- Metal-Organic Frameworks: Synthesis and Applications
- Graphene research and applications
- Nanocluster Synthesis and Applications
- Quinazolinone synthesis and applications
- Nanomaterials for catalytic reactions
- Pesticide and Herbicide Environmental Studies
SRM University
2018-2025
Sri Siddhartha Medical College
2023-2025
SRM University, Andhra Pradesh
2020-2024
Sri Siddhartha Academy of Higher Education
2024
Creative Commons
2023
Christie's
2023
Central Leather Research Institute
2010-2022
Indian Institute of Technology Madras
2022
SRM Institute of Science and Technology
2022
King Abdullah University of Science and Technology
2014-2020
Conventional semiconducting polymer synthesis typically involves transition metal-mediated coupling reactions that link aromatic units with single bonds along the backbone. Rotation around these contributes to conformational and energetic disorder therefore potentially limits charge delocalisation, whereas use of metals presents difficulties for sustainability application in biological environments. Here we show a simple aldol condensation reaction can prepare polymers where double lock-in...
We propose a new methodology for the first-principles description of electronic properties relevant charge transport in organic molecular crystals. This methodology, which is based on combination nonempirical, optimally tuned range-separated hybrid functional with polarizable continuum model, applied to series eight representative semiconductor show that it provides ionization energies, electron affinities, and gaps very good agreement experimental values, as well results many-body...
In organic solar cells, a major source of energy loss is attributed to nonradiative recombination from the interfacial charge transfer states ground state. By taking pentacene–C60 complexes as model donor–acceptor systems, comprehensive theoretical understanding how molecular packing and delocalization impact these rates at interfaces provided. As service our authors readers, this journal provides supporting information supplied by authors. Such materials are peer reviewed may be...
We investigate the dissociation mechanism of C–N bond between carbazole and dibenzothiophene in carbazole-dibenzothiophene (Cz-DBT) positional isomers, selected as representative systems for blue host materials organic light-emitting diodes (OLEDs). The energies, calculated at density functional theory level, are found to depend strongly on charge states parental molecules. In particular, anionic dissociations resulting a anion can have low energies (∼1.6 eV) with respect emission energy....
An n-type conjugated polymer based on diazaisoindigo (AIID) and fluorinated thiophene units is introduced. Combining the strong electron-accepting properties of AIID with backbone fluorination produced gAIID-2FT, leading to organic electrochemical transistors (OECTs) normalized values 4.09 F cm–1 V–1 s–1 a transconductance (gm,norm) 0.94 S cm–1. The resulting OECTs exhibit exceptional operational stability long shelf-life in ambient conditions, preserving 100% original maximum drain current...
We present a versatile approach for tuning the surface functionality of an atomically precise 25 atom gold cluster using specific host-guest interactions between β-cyclodextrin (CD) and ligand anchored on cluster. The supramolecular interaction Au25 protected by 4-(t-butyl)benzyl mercaptan, labeled Au25SBB18, CD yielding Au25SBB18∩CDn (n = 1, 2, 3, 4) has been probed experimentally various spectroscopic techniques was further analyzed density functional theory calculations molecular...
Ab initio and density functional methods have been employed to study the structure, stability, spectral properties of various ethylene glycol (EG(m)) glycol-water (EG(m)W(n)) (m = 1-3, n 1-4) clusters. The effective fragment potential (EFP) approach was used explore possible EG(m)W(n) Calculated interaction energies clusters confirm that hydrogen-bonding between EG molecules is perturbed by presence water vice versa. Further, energy decomposition analysis shows both electrostatic...
The gas-phase geometries, binding energies (BEs), vibrational spectra, and electron density topological features of methanol (M), water (W), methanol−water mixed clusters (MmWn, where m = 0−4 n 0−4; + ≤ 4) have been calculated using Hartree−Fock, second-order Møller−Plesset perturbation, functional theory with Becke three-parameter hybrid combined Lee−Yang−Parr correlation methods. Bader's "atoms in molecules" has used to analyze the hydrogen bonding network. To understand effect...
Donor–acceptor organic solar cells often show high quantum yields for charge collection, but relatively low open-circuit voltages (VOC) limit power conversion efficiencies to around 12%. We report here the behavior of a system, PIPCP:PC61BM, that exhibits very electronic disorder (Urbach energy less than 27 meV), carrier mobilities in blend (field-effect mobility holes >10–2 cm2 V–1 s–1), and driving initial separation (50 meV). These characteristics should give excellent performance,...
Taking the π-conjugated polymers PBDT[2X]T (X = H, F) as model systems, effects of fluorine substitution on main-chain conformations, packing, and electronic couplings are examined. This combination molecular dynamics simulations solid-state NMR shows that a higher propensity for backbone planarity in PBDT[2F]T leads to more pronounced, yet staggered, chain stacking, which generally binding energy between neighboring chains.
Organic solar cells hold promise of providing low‐cost, renewable power generation, with current devices up to 13% conversion efficiency. The rational design more performant systems requires an in‐depth understanding the interactions between electron donating and accepting materials within active layers these devices. Here, we explore works that give insight into intermolecular donors acceptors, impact molecular orientations environment on interactions. We highlight, from a theoretical...
Polymer‐fullerene packing in mixed regions of a bulk heterojunction solar cell is expected to play major role exciton‐dissociation, charge‐separation, and charge‐recombination processes. Here, molecular dynamics simulations are combined with density functional theory calculations examine the impact nature location polymer side‐chains on polymer‐fullerene regions. The focus poly‐benzo[1,2‐b:4,5‐b′]dithiophene‐thieno[3,4‐c]pyrrole‐4,6‐dione (PBDTTPD) as electron‐donating material...
The first manganese-catalyzed cyclopropanation of indoles is reported in moderate to excellent yield with methyl-2-diazo-2-arylacetates. This new strategy involved acetyl (COCH3) as the directing group and exhibited exceptional functional tolerance. In absence stereodirecting groups desired products were obtained a mixture diastereomers (7:3 → 8:2). Control experiments DFT studies elucidated probable pathway for formation cyclopropane-fused indole product. Deacetylation final afforded both...
The production of hydrogen (H2) through photoelectrochemical water splitting (PEC-WS) using renewable energy sources, particularly solar light, has been considered a promising solution for global and environmental challenges. In the field hydrogen-scarce regions, metal oxide semiconductors have extensively researched as photocathodes. For UV-visible light-driven PEC-WS, cupric (CuO) emerged suitable photocathode. However, stability photocathode against photo-corrosion is crucial in...
Diarylethene photoswitches featuring azole-based diaryl units combined with benzoheteroarene π-linkers have gained significant research interest in recent years due to their potential achieve higher photocyclization efficiencies compared conventional dithienylethene switches. In this work, we investigate the suitability of these for molecular solar thermal energy storage (MOST) applications through computational modeling electrocyclization and cycloreversion reactions. Our calculations...
Abstract Introduction: Lower third molar surgeries are most commonly associated with morbidities such as swelling, trismus, post-operative infection, dry socket and pain. Various modalities have been tried to reduce these unwanted adverse effects. In this study, we evaluated the efficacy of low-level laser therapy (LLLT) in minimising morbidity removal impacted mandibular molar. Materials Methods: This in-vivo study was conducted on 60 subjects similar surgical protocol for both control...
Indazoles are high value chemical building blocks used in medicinal chemistry and materials science for their distinct structural functional features. This study details a [3+2]‐cycloaddition reaction between various aryl‐ketodiazoesters ortho‐(trimethylsilyl)aryl triflates under mild conditions, leading predominantly to 1‐acyl‐1H‐indazoles. N‐aryl‐1H‐indazoles aryl benzoates were also observed as other products. The exhibits broad group tolerance scalability, making it valuable synthetic...
The noble gas binding ability of CN3Be3(+) clusters was assessed both by ab intio and density functional studies. global minimum structure the cluster binds with four noble-gas (NG) atoms, in which Be atoms are acting as active centers. electron transfer from to atom plays a key role binding. dissociation energy Be-NG bond gradually increases He Rn, maintaining periodic trend. HOMO-LUMO gap, an indicator for stability, gives additional insight into these NG-bound clusters. temperature at...
Blends of π-conjugated polymers and fullerene derivatives are ubiquitous as the active layers organic solar cells. However, a detailed understanding weak noncovalent interactions at molecular level between polymer chains fullerenes is still lacking could help in design more efficient photoactive layers. Here, using combination long-range corrected density functional theory calculations dynamic simulations, we report thorough characterization nature binding (C60 PC61BM)...
We characterize the dynamic nature of lowest excited state in a pentacene/C60 complex on femtosecond time scale, via combination ab initio molecular dynamics and time-dependent density functional theory. analyze correlations between vibrations oscillations electron-transfer character its state, which point to vibration-induced coherences (pentacene-based) local-excitation (LE) charge-transfer (CT) state. discuss implications our results this model system for exciton-dissociation process...