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Intrinsic half-metallicity in modified graphene nanoribbons

Physical review letters, 2009-03, Vol.102 (9), p.096601-096601, Article 096601

2009

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MoS₂ and WS₂ Analogues of Graphene

Angewandte Chemie (International ed.), 2010-06, Vol.49 (24), p.4059-4062

2010

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Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.2919-2929

2018

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Visible-Near-Infrared and Fluorescent Copper Sensors Based on Julolidine Conjugates: Selective Detection and Fluorescence Imaging in Living Cells

Chemistry : a European journal, 2011-09, Vol.17 (40), p.11152-11161

2011

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Structural, Electronic, and Spectral Properties of Metal Dimethylglyoximato [M(DMG)2; M = Ni2+, Cu2+] Complexes: A Comparative Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (42), p.9166-9174

2019

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Effect of Imide Functionalization on the Electronic, Optical, and Charge Transport Properties of Coronene: A Theoretical Study

Journal of physical chemistry. C, 2013-01, Vol.117 (2), p.825-836

2013

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Unraveling the Mechanism of Photoinduced Charge Transfer in Carotenoid–Porphyrin–C60 Molecular Triad

The journal of physical chemistry letters, 2015-04, Vol.6 (7), p.1231-1237

2015

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Thiocarbonyl‐Bridged N‐Heterotriangulenes for Energy Efficient Triplet Photosensitization: A Theoretical Perspective

Chemphyschem, 2024-08, Vol.25 (15), p.e202400371-n/a

Manna, Arun K.

2024

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Origins of Molecular-Twist-Triggered Intersystem Crossing in Functional Perylenediimides: Singlet–Triplet Gap versus Spin–Orbit Coupling

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (38), p.6594-6603

2022

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Origins of Large Stokes Shifts in a Pyrene–Styrene-Based Push–Pull Organic Molecular Dyad in Polar Solvents and Large Electron Mobility in the Crystalline State: A Theoretical Perspective

Journal of physical chemistry. C, 2022-01, Vol.126 (1), p.423-433

2022

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Tailoring intersystem crossing of perylenediimide through chalcogen-substitution at bay-position: A theoretical perspective

The Journal of chemical physics, 2022-12, Vol.157 (21), p.214301-214301

2022

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Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspective

The Journal of chemical physics, 2024-03, Vol.160 (11)

2024

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Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties

Chemphyschem, 2014-04, Vol.15 (5), p.885-893

2014

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Molecular-Scale Design of Azulene-Based Triplet Photosensitizers: Insights from Time-Dependent Optimally Tuned Range-Separated Hybrid

The journal of physical chemistry. B, 2023-11, Vol.127 (46), p.10016-10024

2023

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Understanding remarkably high triplet quantum yield in thione analogs of perylenediimide: A detailed theoretical study

The Journal of chemical physics, 2023-06, Vol.158 (21)

2023

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Theoretical understanding of single-stranded DNA assisted dispersion of graphene

Journal of materials chemistry. B, Materials for biology and medicine, 2013-01, Vol.1 (1), p.91-100

2013

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Does the Intersystem Crossing Rate of β-Iodinated Phosphorus Corrole Depend on Iodine Numbers and/or Positions?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-12, Vol.127 (48), p.10118-10127

2023

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Tailoring Light‐Harvesting in Zn‐Porphyrin and Carbon Fullerene based Donor‐Acceptor Complex through Ethynyl‐Extended Donor π‐Conjugation

Chemphyschem, 2024-07, p.e202400434

2024

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Theoretical insights on tunable optoelectronics and charge mobilities in cyano-perylenediimides: interplays between -CN numbers and positions

Physical chemistry chemical physics : PCCP, 2021-07, Vol.23 (27), p.14687-14698

2021

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Electronic Structures and Charge Mobilities of Several Regioisomeric B2N2‑Substituted Perylenediimides

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-03, Vol.127 (12), p.2742-2750

2023

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Understanding High Fluorescence Quantum Yield and Simultaneous Large Stokes Shift in Phenyl Bridged Donor−π–Acceptor Dyads with Varied Bridge Lengths in Polar Solvents

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-07, Vol.126 (26), p.4221-4229

2022

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A Water‐Stable Cationic SIFSIX MOF for Luminescent Probing of Cr2O72− via Single‐Crystal to Single‐Crystal Transformation

Small (Weinheim an der Bergstrasse, Germany), 2023-11, Vol.19 (47)

2023

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Molecular-scale engineering of the charge-transfer excited states in non-covalently bound Zn-porphyrin and carbon fullerene based donor-acceptor complex

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (26), p.14822-14831

2020

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Photoinduced Homolytic Bond Cleavage of the Central Si–C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (39), p.7634-7640

2016

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Assessing Intersystem Crossing Rates in Donor- and/Acceptor-Functionalized Corroles: A Computational Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-04, Vol.127 (15), p.3347-3355

2023

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Intrinsic half-metallicity in modified graphene nanoribbons

MoS₂ and WS₂ Analogues of Graphene

Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional

Visible-Near-Infrared and Fluorescent Copper Sensors Based on Julolidine Conjugates: Selective Detection and Fluorescence Imaging in Living Cells

Structural, Electronic, and Spectral Properties of Metal Dimethylglyoximato [M(DMG)2; M = Ni2+, Cu2+] Complexes: A Comparative Theoretical Study

Effect of Imide Functionalization on the Electronic, Optical, and Charge Transport Properties of Coronene: A Theoretical Study

Unraveling the Mechanism of Photoinduced Charge Transfer in Carotenoid–Porphyrin–C60 Molecular Triad

Thiocarbonyl‐Bridged N‐Heterotriangulenes for Energy Efficient Triplet Photosensitization: A Theoretical Perspective

Origins of Molecular-Twist-Triggered Intersystem Crossing in Functional Perylenediimides: Singlet–Triplet Gap versus Spin–Orbit Coupling

Origins of Large Stokes Shifts in a Pyrene–Styrene-Based Push–Pull Organic Molecular Dyad in Polar Solvents and Large Electron Mobility in the Crystalline State: A Theoretical Perspective

Tailoring intersystem crossing of perylenediimide through chalcogen-substitution at bay-position: A theoretical perspective

Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspective

Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties

Molecular-Scale Design of Azulene-Based Triplet Photosensitizers: Insights from Time-Dependent Optimally Tuned Range-Separated Hybrid

Understanding remarkably high triplet quantum yield in thione analogs of perylenediimide: A detailed theoretical study

Theoretical understanding of single-stranded DNA assisted dispersion of graphene

Does the Intersystem Crossing Rate of β-Iodinated Phosphorus Corrole Depend on Iodine Numbers and/or Positions?

Tailoring Light‐Harvesting in Zn‐Porphyrin and Carbon Fullerene based Donor‐Acceptor Complex through Ethynyl‐Extended Donor π‐Conjugation

Theoretical insights on tunable optoelectronics and charge mobilities in cyano-perylenediimides: interplays between -CN numbers and positions

Electronic Structures and Charge Mobilities of Several Regioisomeric B2N2‑Substituted Perylenediimides

Understanding High Fluorescence Quantum Yield and Simultaneous Large Stokes Shift in Phenyl Bridged Donor−π–Acceptor Dyads with Varied Bridge Lengths in Polar Solvents

A Water‐Stable Cationic SIFSIX MOF for Luminescent Probing of Cr2O72− via Single‐Crystal to Single‐Crystal Transformation

Molecular-scale engineering of the charge-transfer excited states in non-covalently bound Zn-porphyrin and carbon fullerene based donor-acceptor complex

Photoinduced Homolytic Bond Cleavage of the Central Si–C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process

Assessing Intersystem Crossing Rates in Donor- and/Acceptor-Functionalized Corroles: A Computational Study

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