Information

Designation: Assistant Professor (HEC Approved Ph.D. Supervisor)
Specialization: Theoretical/Computational Chemistry 
Field of Interest: ab initio electronic structure methods, computational design and discovery of new low-dimensional (2D and quasi-1D) materials, electronic, optical, and transport properties of low-dimensional materials, non-orthogonal-orbital-based VBSCF methods.
Email:  This email address is being protected from spambots. You need JavaScript enabled to view it. | This email address is being protected from spambots. You need JavaScript enabled to view it.
Phone:  +92 (0) 51-9064 2147
Links: ORCID | ResearchGate | LinkedIn

Webpage (local network only) :

Post-doc.: University of Tennessee, USA | Shenzhen University, China  
Ph.D.:  Theoretical Chemistry, Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands

Biography

Dr. Zahid Rashid is an Assistant Professor (Physical Chemistry) at the Department of Chemistry, Quaid-i-Azam University, Islamabad. He obtained his doctoral degree from Utrecht University, the Netherlands. His research interests include development of new numerical methods/algorithms in ab initio electronic structure theory, non-orthogonal-orbital-based quantum mechanical approaches for accurate description of small molecules, computational design and discovery of new low-dimensional (quasi -2D, -1D) materials, electronic, optical, and transport properties of low-dimensional materials.

  1. Awards
  2. Courses Taught
  3. Publications
  4. Research Students
  5. Research Projects

 

§    2, 696-708

BS/M.Sc.
  • General Chemistry
  • Organic Chemistry-I
  • Physical Chemistry-II
  • Quantum Chemistry
M.Phil.
  • Theoretical and Computational Chemistry


Journals 

  1. "Synthesis, characterization, and exploration of supramolecular assembly in a 4-aminophenazone derivative: A comprehensive study including hirshfeld surface analysis, computational investigation, and molecular docking", Muhammad Nawaz Tahir, Zahid Rashid, Khurram Shahzad Munawar, Muhammad Ashfaq, Akbar Sultan, Mohammad Shahidul Islam, Chin Hung Lai, J. Mol. Struct., 2024, 1308, 137953
  2. "Synthesis, single crystal XRD, in-vitro, and in-silico studies of polysubstituted tetrahydropyridine as α-amylase inhibitor", Obaid ur Rehman Khan, Saba Latif, Bilal Ahmad Khan, Sammer Yousaf, Muhammad Ashfaq, Khurram Shahzad Munawar, Zahid Rashid, Shaban R.M. Sayed, Peter A. Sidhom, Mohamed-Elamir F. Hegazy, Mahmoud A.A. Ibrahim, J. Mol. Struct., 2024, 1305, 137770
  3. “Memorial Viewpoint for Joop van Lenthe”, Gabriel G. Balint-Kurti, Ria Broer, Peter H. M. Budzelaar, Hubertus J. J. van Dam, Fokke Dijkstra, Henk Eshuis, Gerrit C. Groenenboom, Martyn F. Guest, Remco W. A. Havenith, Anthony J. H. M. Meijer, Tanja van Mourik, Zahid Rashid, J. Phys. Chem. A, 2022 126(41), 7415-7417
  4. “Lattice Thermal Transport in Monolayer Group 13 Monochalcogenides MX (M = Ga, In; X = S, Se, Te): Interplay of Atomic Mass, Harmonicity, and Lone-Pair-Induced Anharmonicity “ Arun S. Nissimagoudar, Zahid Rashid, Jinlong Ma and Wu Li, Inorg. Chem., 2020, 59, 20, 14899-14909
  5. “Adhesive Polymers as Efficient Binders for High-Capacity Silicon Electrodes”, Yiyang Pan, Sirui Ge, Zahid Rashid, Shilun Gao, Andrew Erwin, Vladimir Tsukruk, Konstantinos D. Vogiatzis, Alexei P. Sokolov, Huabin Yang, Peng-Fei Cao, ACS Appl. Energy Mater., 2020, 3(4), 3387-3396
  6. “Phonon transport and thermoelectric properties of semiconducting Bi2Te2X (X = S, Se, Te) monolayers”, Z. Rashid*, Arun S. Nissimagoudar and Wu Li*, Phys. Chem. Chem. Phys., 2019, 21, 5679-5688
  7. “Effect of confinement on anharmonic phonon scattering and thermal conductivity in pristine silicon nanowires”, Zahid Rashid, Liyan Zhu and Wu Li, Phys. Rev. B, 2018, 97, 075441
  8. “Bonding in B2 and B2+: Insights from full configuration interaction and valence bond studies”, Zahid Rashid, Joop H. van Lenthe and Remco W.A. Havenith, Comput. Theor. Chem., 2017, 1116, 92-95
  9. Synthesis, characterization, DNA binding and in vitro antimicrobial studies of a novel tetra-substituted N-isopropyl-N-(4-ferrocenylphenyl)-N'-(2,6-diethylphenyl)-N''-benzoylguanidine: Crystallographic structure and quantum chemical computations, Muhammad Khawar Rauf, Rukhsana Gul, Zahid Rashid, Amin Badshah, Muhammad Nawaz Tahir, Muhammad Shahid and Azim Khan Spectrochim. Acta A Mol. Biomol., 2015, 136 Part B, 1099-1106
  10. “A Quadratically Convergent VBSCF Method”, Zahid Rashid* and Joop H. van Lenthe, J. Chem. Phys., 2013, 138, 054105
  11. “Zinc Coordination to the Bapbpy Ligand and to Bapbpy-functionalized Lipid Vesicles: Free Zinc Detection via Fluorescence Enhancement”, Elwin Molenbroek, Natan Straathof, Zahid Rashid, Joop H. van Lenthe, Martin Lutz, Aurore Gandubert, Robertus J. M. Klein Gebbink, Sebastian Dück, Luisa De Cola and Sylvestre Bonne, Dalton Trans., 2013, 42, 2973-2984
  12. “On the Efficiency of VBSCF Algorithms”, Joop H. van Lenthe, Ria Broer and  Zahid Rashid, J. Comput. Chem., 2012, 33, 911-913
  13. “Resonance And Aromaticity: An Ab Initio Valence Bond Approach”, Zahid Rashid*, Joop H. van Lenthe and Remco W. A. Havenith, J. Phys. Chem. A, 2012, 116, 4778-4788
  14. Generation of Kekulé Valence Structures and the Corresponding Valence Bond Wave Functions”, Zahid Rashid* and Joop H. van Lenthe, J. Comput. Chem., 2011, 32, 696-708

Books (Chapter)

  • “Valence Bond Theory in Heterocyclic Chemistry”, Zahid Rashid, Ria Broer, Joop H. van Lenthe and Remco W. A. Havenith, published in “Topics in Heterocyclic Chemistry: Structure, Bonding and Reactivity of Heterocyclic Compounds”, Vol. 38, Frank De Proft and Paul Geerlings (Eds.), ISBN 978-3-642-45148-5, Springer-Verlag: Berlin and Heidelberg GmbH & Co. (November, 2014, pp-103-128)

Conferences

  1. 1st International Conference on Energy Storage Materials, Poster “Phonon dispersions corrections for 1D materials”, Shenzhen, China (Nov. 2017)
  2. 16th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC), Presentation “A Quadratically Convergent VBSCF Method'', Houffalize, Belgium (Sep. 2014)
  3. Workshop on ab initio Valence Bond Theory, Presentation “A Quadratically Convergent VBSCF Method'', Paris, France (Jul. 2012)
  4. Symposium on Joop's 60th Birthday: “From He2 to Proteins: Accurate Theoretical Methods in Chemistry'', Presentation  “Generation of Kekule Valence Structures and the Corresponding Valence Bond Wavefunctions'', Oudega, The Netherlands (Sep. 2011)
  5. Workshop on Strongly Correlated Systems, Cooperativity and VB Theory, Poster “Resoncance And Aromaticity. An ab initio Valence Bond Approach''. A Cronia, Spain (Jul. 2011)
  6. Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Poster “Resoncance And Aromaticity. An ab initio Valence Bond Approach'', Santiago de Compostela, Spain (Jul. 2011)
  7. NWO Scientific meeting on Chemistry related to Physics & Material Sciences, Presentation “Generation of Kekule Valence Structures and the Corresponding VB Wavefunctions'', Veldhoven, The Netherlands (Mar. 2011)
  8. Graduate Course on Theoretical Chemistry and Spectroscopy, Presentation “Resoncance And Aromaticity. An Ab initio VBSCF Study In Terms Of Kekule Structures'', Han-sur-Lesse, Belgium (Dec. 2010)
  9. 8th International And 20th National Chemistry Conference 2010, Presentation “Resoncance And Aromaticity Of PAHs. An ab initio VBSCF Study In Terms Of Kekule Structures'', Islamabad, Pakistan (Feb. 2010)
  10. Graduate Course on Theoretical Chemistry and Spectroscopy, Presentation “On The Enumeration And Storage Of Kekule Structures To Generate VB Wavefunctions'', Han-sur-Lesse, Belgium (Dec. 2009)
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