Name: Dr. Zahid Rashid

Designation:  Assistant Professor

Contact Details: +92 (0) 51 9064 2106

Email:  ZRashid@qau.edu.pk   ;  Z.Rashid@gmx.com

https://www.linkedin.com/in/dr-zahid-rashid

Educational Qualification:

Postdoctoral Research Associate, University of Tennessee, USA (2019)

Postdoctoral Research Fellow, Shenzhen University, China (2016-2018)

PhD (Theoretical Chemistry) Utrecht University, The Netherlands (2009-2013)

MSc (Theoretical Chemistry) Utrecht University, The Netherlands (2008-2009)

MSc (Organic Chemistry) University of the Punjab, Pakistan (2004-2006)

Specialization:

Theoretical/Computational/Quantum Chemistry

Research Areas/Areas of Expertise:

-Development and applications of ab initio methods for calculating electronic structure and properties of molecules and materials

-Development and applications of non-orthogonal-orbital-based quantum mechanical approaches for accurate description of small molecules

-Application of relativistic methods for accurate description of the structure and properties of molecules containing heavy elements

-Computational design/discovery of new 2D and quasi-1D materials and study of their electronic structure, optical and transport properties

Highlighted Publications:

  • “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
  • “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
  • “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
  • “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
  • 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
  • “A Quadratically Convergent VBSCF Method”, Zahid Rashid* and Joop H. van Lenthe, J. Chem. Phys., 2013, 138, 054105
  • “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
  • “On the Efficiency of VBSCF Algorithms”, Joop H. van Lenthe, Ria Broer and  Zahid Rashid, J. Comput. Chem., 2012, 33, 911-913
  • “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
  • 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:

  • 1st International Conference on Energy Storage Materials, Poster “Phonon dispersions corrections for 1D materials”, Shenzhen, China (Nov. 2017)
  • 16th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC), Presentation “A Quadratically Convergent VBSCF Method”, Houffalize, Belgium (Sep. 2014)
  • Workshop on ab initio Valence Bond Theory, Presentation “A Quadratically Convergent VBSCF Method”, Paris, France (Jul. 2012)
  • 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)
  • Workshop on Strongly Correlated Systems, Cooperativity and VB Theory, Poster “Resonance And Aromaticity. An ab initio Valence Bond Approach”. A Cronia, Spain (Jul. 2011)
  • 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)
  • 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)
  • 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)
  • 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)
  • 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)

Courses Taught:

  • General Chemistry (BS)
  • Organic Chemistry-I (BS)
  • Physical Chemistry-II (MSc)
  • Quantum Chemistry (MSc)