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

Efficient bifacial monolithic perovskite/silicon tandem solar cells via bandgap engineering

(2021) Michele De Bastiani et al.   Nature Energy

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

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

Design and structural modification of narrow-bandgap small molecules based on asymmetric porphyrin-diketopyrrolopyrrole backbone for solution-processed organic solar cells

(2020) Feiyue Cheng et al.   DYES AND PIGMENTS

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

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

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

Developing low boiling point solvent additives directly based on non-fullerene based active layer: Higher efficiency and better thickness tolerance

(2020) Zelong Hu et al.   ORGANIC ELECTRONICS

Designing of benzothiazole based non-fullerene acceptor (NFA) molecules for highly efficient organic solar cells

(2020) Rao Aqil Shehzad et al.   Computational and Theoretical Chemistry

Asymmetrically noncovalently fused-ring acceptor for high-efficiency organic solar cells with reduced voltage loss and excellent thermal stability

(2020) Qing Guo et al.   Nano Energy

Passivating contacts and tandem concepts: Approaches for the highest silicon-based solar cell efficiencies

(2020) Martin Hermle et al.   Applied Physics Reviews

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

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

Diketopyrrolopyrrole (DPP)-Based Materials and Its Applications: A Review

(2020) Wei Wei Bao et al.   Frontiers in 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

Impact of Donor–Acceptor Interaction and Solvent Additive on the Vertical Composition Distribution of Bulk Heterojunction Polymer Solar Cells

(2019) Qingduan Li et al.   ACS Applied Materials & Interfaces

Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study

(2019) Tabish Jadoon et al.   JOURNAL OF MOLECULAR LIQUIDS

Origin of Different Photovoltaic Activities in Regioisomeric Small Organic Molecule Solar Cells: The Intrinsic Role of Charge Transfer Processes

(2018) Santu Biswas et al.   Journal of Physical Chemistry C

A Wide Band Gap Polymer with a Deep Highest Occupied Molecular Orbital Level Enables 14.2% Efficiency in Polymer Solar Cells

(2018) Sunsun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Theoretical Perspective on the Photovoltaic Performance of S,N-Heteroacenes: An Even–Odd Effect on the Charge Separation Dynamics

(2017) Santu Biswas et al.   Journal of Physical Chemistry C

Molecular Optimization Enables over 13% Efficiency in Organic Solar Cells

(2017) Wenchao Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular electrostatic potentials and noncovalent interactions

(2017) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A New Nonfullerene Electron Acceptor with a Ladder Type Backbone for High-Performance Organic Solar Cells

(2016) Nailiang Qiu et al.   ADVANCED MATERIALS

An Electron Acceptor Challenging Fullerenes for Efficient Polymer Solar Cells

(2015) Yuze Lin et al.   ADVANCED MATERIALS

A solution-processable bipolar diketopyrrolopyrrole molecule used as both electron donor and acceptor for efficient organic solar cells

(2015) Hangqi Shi et al.   Journal of Materials Chemistry A

Simulation of electronic density of states and optical properties of PbB4O7by first-principles DFT method

(2008) Hui Wang et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

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