In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%

End-capped engineering of truxene core based acceptor materials for high performance organic solar cells: theoretical understanding and prediction

(2021) Fatiqa Zafar et al.   OPTICAL AND QUANTUM ELECTRONICS

Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

(2021) Muhammad Yasir Mehboob et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Designing of U‐shaped acceptor molecules for indoor and outdoor organic solar cell applications

(2021) Muhammad Yasir Mehboob et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells

(2021) Muhammad Yasir Mehboob et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

End‐Capped Molecular Engineering of S‐Shaped Hepta‐Ring‐Containing Fullerene‐Free Acceptor Molecules with Remarkable Photovoltaic Characteristics for Highly Efficient Organic Solar Cells

(2021) Muhammad Yasir Mehboob et al.   Energy Technology

Banana-Shaped Nonfullerene Acceptor Molecules for Highly Stable and Efficient Organic Solar Cells

(2021) Muhammad Adnan et al.   ENERGY & FUELS

Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells

(2021) Muhammad Usman Khan et al.   ENERGY & FUELS

Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells

(2021) Muhammad Yasir Mehboob et al.   JOURNAL OF MOLECULAR MODELING

Butterfly-shaped hole transport materials with outstanding photovoltaic properties for organic solar cells

(2021) Muhammad Yasir Mehboob et al.   OPTICAL AND QUANTUM ELECTRONICS

In silico designing of efficient C-shape non-fullerene acceptor molecules having quinoid structure with remarkable photovoltaic properties for high-performance organic solar cells

(2021) Muhammad Adnan et al.   OPTIK

Quantum chemical designing of banana-shaped acceptor materials with outstanding photovoltaic properties for high-performance non-fullerene organic solar cells

(2021) Muhammad Yasir Mehboob et al.   SYNTHETIC METALS

Deciphering the Role of End-capped Acceptor Units for Amplifying the Photovoltaic Properties of Donor Materials for High-Performance Organic Solar Cell Applications

(2021) Sabir Ali Siddique et al.   Computational and Theoretical Chemistry

End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells

(2021) Maria Akram et al.   Computational and Theoretical Chemistry

Synergistic effects of fluorine, chlorine and bromine-substituted end-capped acceptor materials for highly efficient organic solar cells

(2021) Malik Muhammad Asif Iqbal et al.   Computational and Theoretical Chemistry

In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials

(2021) Shahid Hussain et al.   ACS Omega

A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials

(2021) Shahid Hussain et al.   ACS Omega

First principle theoretical designing of W-shaped Dithienosilole-based acceptor materials having efficient photovoltaic properties for high-performance organic solar cells

(2021) Muhammad Yasir Mehboob et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Impact of π-linker modifications on the photovoltaic performance of rainbow-shaped acceptor molecules for high performance organic solar cell applications

(2021) Muhammad Yasir Mehboob et al.   PHYSICA B-CONDENSED MATTER

Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells

(2020) Zainab Afzal et al.   JOURNAL OF MOLECULAR MODELING

Computational analysis to understand the performance difference between two small-molecule acceptors differing in their terminal electron-deficient group

(2020) Asif Mahmood et al.   Journal of Computational Electronics

New Phase for Organic Solar Cell Research: Emergence of Y-Series Electron Acceptors and Their Perspectives

(2020) Shuixing Li et al.   ACS Energy Letters

Enhancement in Photovoltaic Properties of N , N ‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells

(2020) Riaz Hussain et al.   ChemistrySelect

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study

(2020) Shahid Hussain et al.   ACS Omega

Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells

(2020) Muhammad Usman Khan et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

(2020) Muhammad Usman Khan et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages

(2020) Riaz Hussain et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Molecular engineering of A–D–C–D–A configured small molecular acceptors (SMAs) with promising photovoltaic properties for high-efficiency fullerene-free organic solar cells

(2020) Riaz Hussain et al.   OPTICAL AND QUANTUM ELECTRONICS

Effect of fluorination on exciton binding energy and electronic coupling in small molecule acceptors for organic solar cells

(2020) Asif Mahmood et al.   Computational and Theoretical Chemistry

Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

(2020) Muhammad Bilal Ahmed Siddique et al.   ChemistrySelect

Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials

(2020) Shahid Hussain et al.   ACS Omega

A Non-fullerene Acceptor with Enhanced Intermolecular π-Core Interaction for High-Performance Organic Solar Cells

(2020) Francis Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells

(2020) Muhammad Yasir Mehboob et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells

(2020) Muhammad Yasir Mehboob et al.   Computational and Theoretical Chemistry

In Silico Modeling of New “Y-Series”-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells

(2020) Muhammad Usman Khan et al.   ACS Omega

Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells

(2020) Riaz Hussain et al.   Journal of Materials Science

First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells

(2020) Muhammad Usman Khan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells

(2020) Muhammad Yasir Mehboob et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells

(2020) Sabir Ali Siddique et al.   Computational and Theoretical Chemistry

Enabling low voltage losses and high photocurrent in fullerene-free organic photovoltaics

(2019) Jun Yuan et al.   Nature Communications

Photovoltaic and Charge Transport Behavior of Diketopyrrolopyrrole Based Compounds with A–D–A–D–A Skeleton

(2019) Asif Mahmood   JOURNAL OF CLUSTER SCIENCE

Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells

(2019) Muhammad Ans et al.   Computational and Theoretical Chemistry

Theoretical Insight into Multiple Charge-Transfer Mechanisms at the P3HT/Nonfullerenes Interface in Organic Solar Cells

(2019) Zhi-Wen Zhao et al.   ACS Sustainable Chemistry & Engineering

Dithienosilole-based non-fullerene acceptors for efficient organic photovoltaics

(2018) Zhongbo Zhang et al.   Journal of Materials Chemistry A

Organic and solution-processed tandem solar cells with 17.3% efficiency

(2018) Lingxian Meng et al.   SCIENCE

Introducing Four 1,1-Dicyanomethylene-3-indanone End-Capped Groups as an Alternative Strategy for the Design of Small-Molecular Nonfullerene Acceptors

(2018) Asif Mahmood et al.   Journal of Physical Chemistry C

First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones

(2017) Shabbir Muhammad et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Side-Chain Isomerization on an n-type Organic Semiconductor ITIC Acceptor Makes 11.77% High Efficiency Polymer Solar Cells

(2016) Yankang Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhancement of nonlinear optical (NLO) properties of indigo through modification of auxiliary donor, donor and acceptor

(2015) Asif Mahmood et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

How to design low bandgap polymers for highly efficient organic solar cells

(2014) Tao Xu et al.   Materials Today

Red shifting of absorption maxima of phenothiazine based dyes by incorporating electron-deficient thiadiazole derivatives as π-spacer

(2014) Asif Mahmood et al.   Arabian Journal of Chemistry

Theoretical designing of novel heterocyclic azo dyes for dye sensitized solar cells

(2014) Asif Mahmood et al.   Journal of Computational Electronics

Reducing Exciton Binding Energy by Increasing Thin Film Permittivity: An Effective Approach To Enhance Exciton Separation Efficiency in Organic Solar Cells

(2013) Sibel Y. Leblebici et al.   ACS Applied Materials & Interfaces

Evaluation of Acceptor Strength in Thiophene Coupled Donor–Acceptor Chromophores for Optimal Design of Organic Photovoltaic Materials

(2012) Muhammet E. Köse   JOURNAL OF PHYSICAL CHEMISTRY A

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Excitons in organic semiconductors

(2011) Ahmed Dkhissi   SYNTHETIC METALS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM