Computational Chemistry · Electronic Structure

Modeling excited states, charge transfer,
and the quantum behaviour of functional materials.

I am a computational chemist working at the interface of electronic-structure theory, excited-state phenomena, charge-transfer analysis, optoelectronic materials and machine-learning-assisted molecular/materials screening.

Explore the research View publications
37+ Peer-reviewed publications
900+ Citations
16 h-index
21 i10-index
Quantum chemistryDFT · TD-DFT · periodic DFT
Functional materialsphotovoltaics · sensing · NLO
Predictive workflowsPython · ML · automated screening
About

A computational lens
on chemical questions.

Position
Lecturer, Institute of ChemistryThe Islamia University of Bahawalpur, Pakistan
PhD
University of The Punjab, Lahore (2019 – 2024)Advisors: Prof. Dr. Ejaz Ahmed & Dr. Tariq Mahmood
Languages
English · Urdu · Punjabi
Located
Bahawalpur, Pakistan

My research is rooted in first-principles electronic-structure theory. I use Gaussian, VASP, Quantum ESPRESSO, AMS, and Python-based workflows to investigate molecular and materials systems — with a particular focus on excited states, charge transfer, optical properties, and structure–property relationships in chemically relevant systems.

Increasingly, I'm interested in coupling traditional computational chemistry with machine learning and automated screening. This shift, from one-off mechanistic studies to predictive, data-aware workflows, sits at the heart of my long-term research programme: making electron-transfer and excited-state phenomena tractable across larger and more complex chemical spaces.

Beyond research, I supervise 15+ BS and MPhil theses, teach quantum chemistry, molecular spectroscopy, and computational chemistry, and have served as a peer reviewer for ACS Omega, Chemosphere, RSC Advances, and Solar Energy — more than 50 manuscripts to date.

Principal Research Directions

i.

Excited-State Electronic Structure

TD-DFT studies of optical absorption, emission, intramolecular charge-transfer states, and Frontier orbital character in dyes, fluorescent probes, and photoactive chromophores.

ii.

Optoelectronic & Photovoltaic Materials

Quantum-chemical design of donor and non-fullerene acceptor architectures for organic solar cells, and tuning of phthalocyanine- and triphenylamine-based dyes for DSSCs.

iii.

Nonlinear Optical Materials

Hyperpolarizability engineering through alkali- and coinage-metal doping of macrocycles, circulenes, and phosphorus-rich frameworks for next-generation photonic systems.

iv.

Gas Sensing & Toxic-Species Detection

First-principles screening of nanocages, aza-macrocycles, and heterocyclic frameworks for selective electrochemical sensing of NOx, SOx, H2S, and N2O.

v.

Computational Drug & Bioactive Design

DFT, Hirshfeld surface analysis, and in silico screening of heterocyclic scaffolds — quinazolindiones, triazines, pyrazolidines — for anticancer and antiviral targets.

vi.

Machine Learning for Chemistry

scikit-learn, SchNetPack, and DeePMD-kit workflows for property prediction, automated screening, and ML-assisted electronic-structure modelling.

Research Portfolio

Selected scientific directions
with a computational core.

A focused portfolio connecting quantum-chemical insight, data-driven screening, and experimentally relevant chemical problems.

Flagship direction

Excited-state and charge-transfer design

TD-DFT and first-principles modelling of optoelectronic materials, photovoltaic sensitizers, donor–acceptor frameworks, and chemically tunable charge-transfer pathways.

  • Frontier orbital and transition-density analysis
  • Absorption spectra, ICT/CT character and excited-state descriptors
  • Structure–property rules for functional molecular design
Materials modelling

Organic solar cells and DSSCs

DFT/TD-DFT screening of donor, acceptor and sensitizer families for improved light harvesting, charge injection and photovoltaic performance.

Chemical sensing

Gas sensing and redox response

Quantum-chemical evaluation of toxic-gas adsorption, electronic perturbation and electrochemical response in nanocages, macrocycles and heteroatom-rich frameworks.

Molecular photonics

NLO and hyperpolarizability engineering

Rational tuning of nonlinear optical response using donor–acceptor engineering, metal/alkali-metal functionalization and polarizability-driven molecular design.

Data-driven chemistry

Machine-learning-assisted screening

Python-based workflows that combine descriptor generation, model training, interpretability and automated computational pipelines for predictive chemistry.

Selected Publications

Selected publications with
interactive search and filtering.

A peer-reviewed body of work spanning excited-state TD-DFT, organic photovoltaics, nonlinear optics, gas sensing, and computational drug discovery. Filter by year, by tag, or search by author, journal, or keyword.

2026

  1. 01

    Muhammad Sarfraz, Danish Ali, Muhammad Ayyaz, Sabir Ali Siddique

    Indirubin Derivatives: Synthesis, Physicochemical Profiling, Toxicity Assessment, and Molecular Docking Investigations Against EGFR and HIV Target Substrates

    ChemistrySelect, 2026.

  2. 02

    Shaaban K. Mohamed, Sabir Ali Siddique*, Muhammad Sarfraz, Etify A. Bakhite, Suzan Abuelhassan, Islam S. Marae, Abdelhamid A. E. Soliman, Esraa Khamies, Aseel Smerat, Basma A. A. Balboul, Joel T. Mague, Youness El Bakri

    Synthesis, Structural, Electronic, and Medicinal Characterization of a Thiophene-Bearing Polycyclic Compound: An Approach to Discover Potential Lead Compounds for Precision Cancer Therapy

    ChemistrySelect, 2026.

    Corresponding
  3. 03

    Sabir Ali Siddique#, Shanza Fatima, Ejaz Ahmed, Rahman Shah Zaib Saleem, Muhammad Bilal Ahmed Siddique*, Muhammad Arshad*

    Quantum chemical engineering of enhanced nonlinear optical responses in alkali metal-doped diazadioxacirculenes for molecular photonics

    Journal of Molecular Graphics and Modelling, 142, 109229 (2026).

    First / Equal

2025

  1. 04

    Sabir Ali Siddique#, Kashaf Afzal, Ali Rauf, Muhammad Bilal Ahmed Siddique*, Nida Ambreen, Muhammad Arshad*

    Coinage Metal-Functionalized P-Flowers with Remarkable Hyperpolarizability for Advanced Photonic Applications: A DFT Study

    Physical Chemistry Chemical Physics (PCCP) — in peer review (2026).

    First / Equal
  2. 05

    Asad Ullah, Muhammad Arif Ali, Sabir Ali Siddique, Muhammad Ibrahim, Hong Liang Xu, Abdul Rauf, Amal M. Al-Mohaimeed, Wedad A. Al-onazi, Muhammad Arshad

    Quantum Chemical Insights into Metal-Ion Enhanced NLO Response of a Fluorescent Probe for Advanced Sensing Application

    Journal of Fluorescence, 2025.

    doi.org/10.1007/s10895-025-04382-z
    TD-DFT
  3. 06

    Surayyo R. Razzaqova, Sabir Ali Siddique, Jamoliddin N. Todjiyev, Shakhnoza A. Kadirova, Dilnoza S. Rakhmonova, Aziz B. Ibragimov, Adkhamjon S. Normamatov, Abror Kh. Ruzmetov, Yuldosh Yu. Yakubov, Bakhtiyar T. Ibragimov, C. Balakrishnan, Hatem A. Abuelizz, Rashad Al-Salahi, Junkuo Gao, Youness El Bakri

    Synthesis, X-ray Structure Investigation, Hirshfeld Surface Analysis and Theoretical Calculations of Metal Complexes on the Base of 2-Aminobenzoxazole

    ChemistrySelect, 2025.

    doi.org/10.1002/slct.202500087
  4. 07

    Sabir Ali Siddique, Shaaban K. Mohamed, Muhammad Sarfraz, Etify A. Bakhite, Islam S. Marae, Abdelhamid A. E. Soliman, Esraa Khamies, Ahmed F. Selim, Maha Q. M. Qahtan, Hatem A. Abuelizz, Rashad Al-Salahi, Joel T. Mague, Youness El Bakri

    Synthesis, investigation of the crystal structure, DFT and in silico medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold

    Molecular Physics, 2025.

    doi.org/10.1080/00268976.2024.2448566
    First author
  5. 08

    Muhammad Adnan, Iqra Munir, Riaz Hussain, Zobia Irshad, Riaz Hussain, Sabir Ali Siddique, Hany W. Darwish

    Role of Near-IR Sensitive Asymmetric A-DA′D-π-A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight

    Journal of Computational Biophysics and Chemistry, 2025.

    doi.org/10.1142/S2737416524500546
    TD-DFT

2024

  1. 09

    Sabir Ali Siddique, Muhammad Bilal Ahmed Siddique, Ejaz Ahmed, Asad Ullah, Ali Rauf, Muhammad Arif Ali, Tariq Mahmood, Abdul Rauf, Muhammad Arshad

    Quantum Chemical Investigation for Enhanced Electrochemical Sensing of Toxic Gases by HexaazaphenH2

    New Journal of Chemistry, 48, 18128–18142 (2024).

    doi.org/10.1039/D4NJ02845G
    First authorTD-DFT
  2. 10

    Wajiha Akbar, Shahana Ehsan, Sabir Ali Siddique*, Muhammad Sarfraz, Faiqa Shaheen, Ayesha Shafqat, Shahnaz*, Muhammad Bilal Ahmed Siddique, Ayesha Saeed, Rashad Al-Salahi, Youness El Bakri

    Solid Phase Synthesis, DFT Calculations, Molecular Docking, and Biological Studies of Symmetrical N2,N4,N6-Trisubstituted-1,3,5-triazines

    ACS Omega, 2024.

    doi.org/10.1021/acsomega.4c01980
    Corresponding
  3. 11

    Youness El Bakri*, Sabir Ali Siddique*, Shaaban K. Mohamed, Muhammad Sarfraz, Hatem A. Abuelizz, Rashad Al-Salahi, Joel T. Mague, Eman A. Ahmed

    Synthesis, investigation of the crystal structure, DFT calculations, and in silico medicinal potential of hydrazono- and aminomethylene substituted pyrazolidine-3,5-diones as potential anticancer scaffolds

    New Journal of Chemistry, 2024.

    doi.org/10.1039/D4NJ01839G
    Corresponding
  4. 12

    Muhammad Sarfraz, Muhammad Ayyaz, Abdul Rauf, Asma Yaqoob, Tooba, Muhammad Arif Ali, Sabir Ali Siddique, Ashfaq Mahmood Qureshi, Muhammad Hassan Sarfraz, Reem M. Aljowaie, Saeedah Musaed Almutairi, Muhammad Arshad

    New Pyrimidinone Bearing Aminomethylenes and Schiff Bases as Potent Antioxidant, Antibacterial, SARS-CoV-2, and COVID-19 Main Protease MPro Inhibitors: Design, Synthesis, Bioactivities, and Computational Studies

    ACS Omega, 2024.

    doi.org/10.1021/acsomega.3c09393
  5. 13

    Muhammad Ayyaz, Muhammad Sarfraz, Muhammad Arshad, Asma Yaqoob, Sabir Ali Siddique, Safdar Hussain, Muhammad Arif Ali, Ashfaq Mahmood Qureshi, Abdul Rauf

    Design, synthesis, in-vitro biological screening, and in-silico studies of 2-thioxodihydropyrimidinone based new aminomethylene scaffolds

    Journal of Molecular Structure, 2024.

    doi.org/10.1016/j.molstruc.2023.137153
  6. 14

    Shaaban K. Mohamed*, Sabir Ali Siddique*, Subramani Karthikeyan, Eman A. Ahmed, Omran A. Omran, Joel T. Mague, Rashad Al-Salahi, Youness El Bakri

    Synthesis, X-ray crystallography, computational investigation on quinoxaline derivatives as potent against adenosine receptor A2AAR

    Journal of Biomolecular Structure and Dynamics, 2024.

    doi.org/10.1080/07391102.2024.2314268
    Corresponding
  7. 15

    Sabir Ali Siddique, Babar Ali, Muhammad Bilal Ahmed Siddique, Ali Rauf, Riaz Hussain, Muhammad Arif Ali, Tariq Mahmood, Sadia Altaf, Abdul Rauf, Seham J.F. Alanazi, Amal M. Al-Mohaimeed, Xin Liu, Muhammad Arshad

    Discovery of pyrrole-triphenylamine based novel organic sensitizers for dye-sensitized solar cells: A first-principles study

    Materials Science in Semiconductor Processing, 174, 108173 (2024).

    doi.org/10.1016/j.mssp.2024.108173
    First authorTD-DFT
  8. 16

    Galiya R. Tajieva, Sabir Ali Siddique*, Aziz B. Ibragimov, Shaaban K. Mohamed, Mavlyuda R. Ibragimova, Hatem A. Abuelizz, Rashad Al-Salahi, Jamshid M. Ashurov, Bakhtiyar T. Ibragimov, Junkuo Gao, Youness El Bakri

    Synthesis and characterization of novel quinaldic acid based Ni, Fe, and Cr Complexes: A computational and experimental study

    Inorganic Chemistry Communications, 2024.

    doi.org/10.1016/j.inoche.2024.112590
    Corresponding

2023

  1. 17

    Humera Baig, Rimsha Irfan, Alvina Rasool, Syed Zajif Hussain, Sabir Ali Siddique, Javed Iqbal, Meshari Alazmi, Nawaf Alshammari, Amira Alazmi, Amer AlGhadhban, Abdel Moneim E. Sulieman, Kamaleldin B. Said, Habib-ur-Rehman, Rahman Shah Zaib Saleem

    Synthesis, photophysical, voltammetric, and DFT studies of 4-aminochalcones

    Journal of Photochemistry and Photobiology A: Chemistry, 2023.

    doi.org/10.1016/j.jphotochem.2023.114790
    TD-DFT
  2. 18

    Youness El Bakri, Malahat Kurbanova, Sabir Ali Siddique, Subramani Karthikeyan, Abel Maharramov, Nacaf Ramazanzade

    Synthesis, virtual screening, and computational approach of 6-(4-methoxyphenyl)-4-phenyl-1,2-dihydropyrimidin-2-one as a potential target for thioredoxin glutathione reductase (TGR)

    Journal of Molecular Structure, 2023.

    doi.org/10.1016/j.molstruc.2023.135623
  3. 19

    Babar Ali#, Sabir Ali Siddique#, Muhammad Bilal Ahmed Siddique, Sami Ullah, Muhammad Arif Ali, Abdul Rauf, Muhammad Arshad Kamran, Muhammad Arshad

    Insight on the structural, electronic, and optical properties of Zn, Ga-doped/dual-doped graphitic carbon nitride for visible-light applications

    Journal of Molecular Graphics and Modelling, 2023.

    doi.org/10.1016/j.jmgm.2023.108603
    First / EqualTD-DFT
  4. 20

    Muhammad Adnan, Fatima Qandeel, Zobia Irshad, Riaz Hussain, Junaid Yaqoob, Muhammad Usman Khan, Nooruddin Ansari, Sabir Ali Siddique, Jongchul Lim

    Role of Aromatic Heterocyclic Core-Based Materials as Donors for Organic and as Hole-Transporting Materials for Perovskite Solar Cells

    Journal of Computational Biophysics and Chemistry, 2023.

    doi.org/10.1142/S2737416523420012
  5. 21

    Muhammad Adnan, Muhammad Faisal, Riaz Hussain, Muhammad Usman Khan, Junaid Yaqoob, Fakhar Hussain, Sabir Ali Siddique, Umar Farooq, Churl-Hee Cho, Jongchul Lim

    Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications

    Journal of Computational Biophysics and Chemistry, 2023.

    doi.org/10.1142/S2737416523500370

2022

  1. 22

    Sabir Ali Siddique, Sadia Altaf, Ejaz Ahmed, Muhammad Bilal Ahmed Siddique, Riaz Hussain, Xin Liu, Abdul Rauf, Muhammad Arshad

    Discovery of versatile bat-shaped acceptor materials for high-performance organic solar cells — a DFT approach

    International Journal of Energy Research, 46, 13393–13408 (2022).

    doi.org/10.1002/er.8049
    First authorTD-DFT
  2. 23

    Youness El Bakri, Malahat Musrat Kurbanova, Sabir Ali Siddique, Sajjad Ahmad, Souraya Goumri-Said

    One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach

    Arabian Journal of Chemistry, 2022.

    doi.org/10.1016/j.arabjc.2022.104230
  3. 24

    Sabir Ali Siddique, Muhammad Arshad, Muhammad Yasir Mehboob, Muhammad Adnan, Riaz Hussain, Babar Ali, Muhammad Bilal Ahmed Siddique, Xin Liu

    Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

    RSC Advances, 2022.

    doi.org/10.1039/D1RA04529F
    First authorTD-DFT
  4. 25

    Faheem Abbas, Usman Ali, Aqsa Tallat, Hafiz Muhammad Rizwan Ahmad, Sabir Ali Siddique, Zonish Zeb, Muhammad Bilal Ahmed Siddique

    An optoelectronic study to design better benzodithiophene (BDT) donor unit based non-fullerene organic solar cells (OSCs): the DFT approaches

    Chemical Papers, 2022.

    doi.org/10.1007/s11696-022-02224-x
  5. 26

    Hasnain Sajid#, Sabir Ali Siddique#, Ejaz Ahmed, Muhammad Arshad, Mazhar Amjad Gilani, Abdul Rauf, Muhammad Imran, Tariq Mahmood

    DFT outcome for comparative analysis of Be12O12, Mg12O12, and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2, and SO3 gases

    Computational and Theoretical Chemistry, 2022.

    doi.org/10.1016/j.comptc.2022.113694
    First / Equal
  6. 27

    Sabir Ali Siddique, Hasnain Sajid, Mazhar Amjad Gilani, Ejaz Ahmed, Muhammad Arshad, Tariq Mahmood

    Sensing of SO3, SO2, H2S, NO2, and N2O toxic gases through aza-macrocycle via DFT calculations

    Computational and Theoretical Chemistry, 2022.

    doi.org/10.1016/j.comptc.2022.113606
    First author

2021

  1. 28

    Maria Akram, Sabir Ali Siddique*, Javed Iqbal*, Riaz Hussain*, Muhammad Yasir Mehboob, Muhammad Bilal Ahmed Siddique, Babar Ali, Ayesha Hanif, Muhammad Sajid, Sana Shoukat

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

    Computational and Theoretical Chemistry, 2021.

    doi.org/10.1016/j.comptc.2021.113242
    Corresponding
  2. 29

    Sabir Ali Siddique, Muhammad Usman Alvi, Muhammad Yasir Mehboob, Babar Ali, Abdul Rauf, Muhammad Bilal Ahmed Siddique, Riaz Hussain, Muhammad Arshad, Xin Liu

    Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications

    Computational and Theoretical Chemistry, 2021.

    doi.org/10.1016/j.comptc.2021.113454
    First author
  3. 30

    Madiha Batool*, Shazia Khurshid, Zahid Qureshi, Ali Hassan, Muhammad Bilal Ahmed Siddique, Sabir Ali Siddique*

    Study of biogenically fabricated transition metal oxide nanoparticles on oral cavity infectious microbial strains

    Inorganic and Nano-Metal Chemistry, 2021.

    doi.org/10.1080/24701556.2020.1811729
    Corresponding
  4. 31

    Madiha Batool*, Shazia Khurshid, Walid M. Daoush*, Sabir Ali Siddique*, Tariq Nadeem

    Green Synthesis and Biomedical Applications of ZnO Nanoparticles: Role of PEGylated-ZnO Nanoparticles as Doxorubicin Drug Carrier against MDA-MB-231 (TNBC) Cell Line

    Crystals, 11(4), 344 (2021).

    doi.org/10.3390/cryst11040344
    Corresponding
  5. 32

    Sabir Ali Siddique, Muhammad Arshad, Sabiha Naveed, Muhammad Yasir Mehboob, Muhammad Adnan, Riaz Hussain, Babar Ali, Muhammad Bilal Ahmed Siddique, Xin Liu

    Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

    RSC Advances, 11, 27570–27582 (2021).

    doi.org/10.1039/D1RA04529F
    First authorTD-DFT

2020

  1. 33

    Sabir Ali Siddique, Muhammad Bilal Ahmed Siddique, Riaz Hussain, Xin Liu, Muhammad Yasir Mehboob, Zobia Irshad, Muhammad Adnan

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

    Computational and Theoretical Chemistry, 2020.

    doi.org/10.1016/j.comptc.2020.113045
    First author
  2. 34

    Muhammad Bilal Ahmed Siddique, Riaz Hussain, Sabir Ali Siddique, Muhammad Yasir Mehboob, Zobia Irshad, Javed Iqbal, Muhammad Adnan

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

    ChemistrySelect, 2020.

    doi.org/10.1002/slct.202001989
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Experience

A path through
computational chemistry.

From hydrogen storage in transition-metal-encapsulated nanocages to predictive ML-assisted screening — a decade of work in first-principles modeling.

Academic appointments

  1. Sep 2022 — Present

    Lecturer · Institute of Chemistry

    The Islamia University of Bahawalpur, Pakistan

    Leads computational research projects in DFT, TD-DFT, and molecular/materials modeling. Supervises projects on excited-state behaviour, charge transfer, and structure–property relationships in functional systems. Develops machine-learning-assisted workflows for predictive electronic-structure modelling.

  2. Sep 2019 — Dec 2024

    PhD Researcher · Computational Chemistry

    University of The Punjab, Lahore, Pakistan

    Carried out DFT and TD-DFT studies on gas sensing, optoelectronic materials, NLO systems, and photovoltaics. Analyzed excited states, charge-transfer behaviour, electronic spectra, and frontier orbital characteristics across diverse molecular families. Published numerous first-author and co-authored papers.

  3. Feb 2020 — May 2021

    Research Associate · Energy Materials

    Lahore University of Management Sciences (LUMS), Pakistan

    Modeled energy-related materials and photoactive systems within nationally funded computational projects. Performed first-principles calculations and post-processing for materials-property analysis.

Education

  1. 2019 — 2024

    PhD in Chemistry

    University of The Punjab, Lahore

    Dissertation: Sensing of Toxic Chemicals using DFT and Optimization of Organic Solar Cells. Advisors: Prof. Dr. Ejaz Ahmed & Dr. Tariq Mahmood. Award: Best Research Student (2021).

  2. 2016 — 2018

    MPhil in Chemistry

    University of The Punjab, Lahore

    Dissertation: Hydrogen Storage in Transition Metal-Encapsulated Nanocages. Advisors: Prof. Dr. Muhammad Arshad & Dr. Khurshid Ayub.

  3. 2011 — 2015

    BS in Chemistry (Hons.)

    University of Education, Lahore

Honours & Awards

Recognition along the way.

2023

Emerging Young Research Mentor

Institute of Chemistry, The Islamia University of Bahawalpur

2021

Research Excellence Award

University of The Punjab, Lahore — for outstanding doctoral research output

2021

Best Research Student

University of The Punjab — awarded during PhD studies

2014

Academic Excellence Scholarship

University of Education, Lahore

2012

PM Laptop Merit Award

University of Education, Lahore — for academic merit

50+

Peer Review Service

Reviewer for ACS Omega, Chemosphere, RSC Advances, and Solar Energy

Teaching & Skills

What I teach,
what I build with.

Quantum chemistry and spectroscopy in the lecture hall; a Python-and-Bash toolbox for everything else.

Courses Taught

  • Quantum Chemistry MSc · MPhil
  • Molecular Spectroscopy BS · MSc
  • Computational Chemistry MPhil
  • Physical Chemistry BS

Supervision

  • BS & MPhil thesis supervision 15+ students
  • Theses in DFT, TD-DFT, photovoltaics, catalysis & materials

Electronic Structure & Simulation

Gaussian VASP Quantum ESPRESSO Materials Studio AMS ASE

Methods

DFT TD-DFT periodic DFT excited-state analysis band-structure analysis charge-transfer analysis

Programming & ML

Python Bash C++ R scikit-learn SchNetPack DeePMD-kit

International Collaborations

Active research collaborations span seven institutions across four continents — covering crystallography, in silico drug design, materials theory, and energy-materials modelling.

Saudi ArabiaKing Saud University
MalaysiaUniversity of Malaya
ChinaShandong University
ItalyUniversity of Rome Tor Vergata
ChinaDalian University
ChinaXi'an Jiaotong University
RussiaSouth Ural State University
OutreachSTEM workshops, science fairs, public talks across Pakistan
Curriculum Vitae

The full record — in PDF.

Download the complete academic CV
— and the standalone publications dossier

Both files are kept current with each new publication and appointment. The CV bundles research profile, education, experience, awards, supervision, technical skills, and references in two pages; the publications dossier lists every paper with full author lists and DOIs.

CV (PDF) Publications (PDF)
Get in Touch

For collaborations, students,
and research enquiries.

Whether you're a student looking to join a DFT-focused project, a collaborator with an interesting computational question, or a journal editor — I'd be happy to hear from you.

Institutional
sabir.siddique@iub.edu.pk
Personal
sabir.siddique@hotmail.com
ORCID
0000-0002-2665-3080
Scholar
drsabirsiddique
Office
Institute of Chemistry
The Islamia University of Bahawalpur
Bahawalpur, Pakistan

Prospective students

I supervise BS and MPhil thesis projects in DFT, TD-DFT, photovoltaics, sensing, NLO, and machine-learning-assisted computational chemistry. If you have a strong background in physical chemistry, programming, or both — get in touch with a short note on your interests and a recent CV.

Write to me
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