Fully Funded by Ministry of Education, Govt. of India

शिक्षा मंत्रालय, भारत सरकार द्वारा वित्त पोषित

Prof. Anurag Srivastava

Prof. Anurag Srivastava

Designation: Professor

Department: Engineering Sciences

Honour: Ph.D.(Barkatullah University, Bhopal) ; PDF (Uppsala University, Sweden)

Experience: Teaching, Research and Consultancy (Applied Science, IT and related) 25+ Years

Area of Interest: Nano Electronics, Energy and Environment, Entrepreneurship, Startups, IT Localization, E-Governance, IT Applications.

Office Phone : +91-751-2449826 (Office)

Residence Phone: +91-751-2449726 (Residence)

Address: Office-110, First Floor, E Block, ABV-IIITM, Morena Link Road, Gwalior-474015 (M.P.)

Email: anurags@iiitm.ac.in, profanurag@gmail.com

Website: https://profanurag.in


I joined IIITM as Assistant Professor in October 2006, became Associate Professor (Direct Selection) in June 2010, and currently working as a Professor since Feb 2019, having multidimensional experience in both the research and development activities, particularly in the area of Nano-Material based Devices for Energy and Environment and in IT product development for various services. Earlier to IIITM, I worked as a faculty of the Computer Science & Information Technology (CSIT) department of G. G. University (a central university), Bilaspur, Chhattisgarh. At CSIT, I have established various laboratories and also worked in various academic cum administrative capacities. During my stay at G. G. University, I have completed a mega project (Rs. 100 Lakh) of Ministry of Communication and Information Technology, Govt. of India, on Content creation and IT Localization Network as Chief Investigator of the project. In 2010, MeiTy has awarded a project of Rs. 155 Lakh for Entrepreneurship and Startups promotion at IIITM Gwalior. And in 2019, MeiTy has again awarded a project for Entrepreneurship and Startups promotion in IT and Electronics (TIDE-2.0) with a financial support of 1.7 Cr. So far, I have nurtured 22+ startups under Technology Innovation and Incubation Centre, Gwalior. Recently, a multi institutional project PAVITRAM has been sanctioned by Ministry of Environment, Forest and Climate Change with a financial outlay of Rs. 1.92 Cr. One International project grant of Rs. 79.32 Lakh has been received under SPARC scheme of Ministry of Education through IIT Kharagpur Nodal centre. I have postdoctoral experience in India and Abroad (Sweden, Italy, Japan, USA, UK, Singapore, Hungary) in various capacities with the research groups of renowned scientists, like Prof. Borje Johansson, Prof. Rajeev Ahuja, Prof. Ravindra Pandey, Prof. Yoshihiro Hayakawa etc.. This experience in different domains of Materials Science has produced a number of International and National Publications include the regular referred papers in journals, conference, and seminars. I have written a few e-books in Hindi (Unicode) on different subject of Information Technology and guided a number of software development projects. All these efforts have resulted in various recognitions and awards, like the E-excellence award in e-governance by M.P. Govt., the TGMC award as Best in-state category by IBM, and Finalist NASSCOM ICT Honors by NASSCOM Foundation, GOI, M.P. Young scientist award etc. I have good networking with scientists in India and abroad in the area of Nanotechnology and IT, and member of elite various Scientific Communities and Societies.

  • Current Administrative/Academic Responsibilities: (as of 22 June 2024)
    • Dean Alumni and External Relations
    • Professor In Charge, Career Development and Placement Cell
    • Officer In Charge, Secretariat, IIIT Council
    • Advisor, Technology Innovation and Incubation Centre of IIITM Gwalior
    • Member of Board of Governor (BOG) ABV-IIITM, Gwalior
    • Member of Finance Committee, ABV-IIITM, Gwalior
  • Memberships
    • Member, Board of studies, Comp. Sc.& IT SRM University, Lucknow
    • Member, Board of studies, Applied Physics, MIT School of Engineering, MIT ADT University, Pune
    • Member, Board of studies, Physics, UIT RGPV Bhopal
    • Materials Research Society of India (Life Member)
    • International Academy of Physical Science (Life Member)
    • IEEE (Senior Member)
    • IACSIT (Senior Member)
    • American Chemical Society (Member)
    • Institute of Physics, London (Member)
    • Computer Society of India (Life Member)
    • Vigyaan Bharti Madhya Pradesh (Life Member and Advisor)
    • Member of Editorial Board, ISST Journal of Applied Physics, India
    • Member of IT Audit Advisory Board of M.P. Government (2009-11)
    • Member, Board of studies, Comp. Sc.& IT G. G. University ( 2003-2006)
    • Associate Editor, Journal of Quantum Matter, American Scientific Publisher, USA, (2012-2017)
    • Member, Editorial Board, Journal of Computing, USA, since 2011
    • Associate Editor, ISST Journal of Electrical and Electronics Engg, India since 2012
  • Guest Editor of Scientific Journal Proceedings 
    • Guest Editor, Advanced Science Letters, American Scientific Publisher, USA, 2015
    • Guest Editor, Invertis Journal of Science & Technology, 2012
    • Guest Editor, Pramana (Elsevier), 2015 for IWCCMP-2015
    • Guest Editor, International Journal of Environmental Analytical Chemistry (Taylor n Francis) 2016 for IWCCMP-2015
    • Guest Editor, Materials Today Proceedings (Elsevier) 2016 for IWCCMP-2016
    • Guest Editor, Materials Today Proceedings (Elsevier) 2019 for ICAN-2019
  • Reviewers of number of reputed Scientific Journals
    • Scientific Reports (Nature Journal)
    • ACS-Nano
    • RSC-Advances
    • Advanced Materials
    • Elsevier Journals of Physics and Materials Science
    • Springer Journals
    • Taylor and Francis Journals
    • World Scientific Journals
    • IEEE-Transaction- Nanotechnology
    • IEEE-Sensors
    • IEEE- Access
    • IEEE Transaction on Electronic Devices

Courses Designed and Taught

I have developed various courses (in Physics, Electronics, and IT) for Masters/Bachelors Engineering degree in the last few years of teaching. In recent years, I have been associated with the teaching of the following courses for the BTech, Integrated Post Graduate, MTech and MBA programs of ABV-IIITM, Gwalior.

  1. Engineering Physics
  2. Environmental Science
  3. Special Topics in Nanoelectronics
  4. Device Modelling and Simulation
  5. Basic Electrical Engineering
  6. Basic Electronics
  7. System Analysis and Design
  8. IT for Business

URL: https://profanurag.in

Assignments/Visits Aboard:

  • Visit to Collaborators at Nanyang Technological University and Participation in IEEE-NEMS at National University of Singapore (22-26 April 2018)
  • Invited Speaker (ANM-2017) at University of Surrey, UK (11-13 Sep, 2017)
  • Visit to Collaborators at University of Southampton, UK (14-15 Sep, 2017)
  • Visiting Researcher (Jan., 9-19, 2013) at ICTP, Italy
  • Invited Speaker (Dec., 09-13, 2012) at CONIAPS-XV, RMUTT, Thanyaburi, Thailand
  • Invited Presentation (Aug, 28-3 Sep, 2011) at 49th EHPRG Budapest, Hungary 
  • Visiting Researcher (May 2006 to June 2006) at Michigan Technological University, USA 
  • Visiting Researcher (Dec. 2001 to June 2002) at Shizuoka University on SVBL Fellowship of Ministry Science & Technology, Japan
  • Visiting Researcher (May 2001) ICTP, Italy
  • Post Doctoral Fellowship (January 1999 to Nov. 1999) at Uppsala University, Sweden

Research Projects: (Ongoing/Completed)

  1. Physics
    1. Two Dimensional Graphitic Carbon Nitride Hybrids based Solid State Flexible Supercapacitors: Synthesis, Simulation, Characterization and Fabrication of High Energy and Power Density Devices, funded by SPARC Scheme of Ministry of Education, Govt of India for the financial support of 79.3 Lacs. Ongoing (2024-2026)
    2. Purification and Valorization through Indigenous Tailoring of Raw Polymeric Waste into Advanced Multidimensional Carbon Nano Materials (PAVITRAM) for Large Scale Energy Storage Applications Including Supercapacitors and Batteries, funded by Ministry of Environment, Forest, and Climate Change, NMHS for the financial support of 1.9 Cr. Ongoing (2023-2026)
    3. Benzene derivative-based single electron transistor for toxic gas sensing, Funded by SERB, DST, GoI for the financial support of 21.43 Lacs. Completed (2018-2021)
    4. Ab-initio investigations of structural and electronic properties of Zn(Cd) - VI nanowires, Funded by DST, under NANO Mission scheme, GoI for the financial support of 24.958 Lacs. Completed (2014-2017)
    5. Ab-initio study of Structural, Electronic, and Optical properties of B(In)-V Nanowires, Funded by BRNS, GoI for the financial support of 15.95 Lacs. Completed (2013-2016)
    6. Investigation of Pressure Induced Phase Transitions, Elastic and Thermo physical properties of refractory compounds sanctioned by DRDO in Nov. 2009 with a budget of Rs. 13.37 Lacs. Completed (2010-2012)
    7. Modelling and Simulation of Wide Band Gap (WBG) Quantum phenomena in Semiconductor Structures of Nano dimensions sanctioned by ABV-IIITM, Gwalior as faculty Initiation Grant in 2008 with a total budget of Rs. 16.72 Lacs. Completed (2008-2012)
    8. High Pressure Behaviour of Earth’s lower Mantle Oxides, sanctioned by Chh. Council Sc. & Technology, 1.77 Lakhs in 2006 (Returned due to joining at IIITM in the same year)
  2. Information Technology
    1. Impact Analysis of Women Police Station (WPS) to reduce crime against women in the state of Madhya Pradesh: Possible IT Interventions funded by National Commission for Women (NCW), New Delhi in 2023 with a grant of Rs. 18 Lacs. Ongoing (2023-2024)
    2. Technology Incubation and Development of Entrepreneurs (TIDE-2.0) sanctioned by Ministry of Electronics and Info. Technology (MeiTy), Govt. of India in 2019 with a grant of Rs. 1.7 Cr. Ongoing (2019-2024)
    3. Technology Incubation and Development of Entrepreneurs (TIDE-1.0) in Areas of Electronics and ICT sanctioned by Ministry of Comm. & Info. Tech., Govt. of India in 2010 with a grant of Rs. 1.5 Cr. Completed (2010-2019)
    4. "IT enabled Guide for Revolutionizing the Village Entrepreneurs (GURVE) " sanctioned by Madhya Pradesh Planning Board for a grant of Rs. 10.40 Lacs. Completed (2003-2006)
    5. E-Suvidha: A solution for Public Services a joint project with Dr. J. Dhar, sanctioned by ABV-IIITM as Faculty Initiation Grant of Rs. 6.15 Lacks. This is a joint venture with an NGO, NCHSE Bhopal. Completed (2009-2011)
    6. IT for Socio-Economic Development of Chhattisgarh State, Sanctioned by of Ministry of Communication & Information Technology, Govt. of India in 2003 with a sanctioned Budget of Rs. 1.0 Cr. Completed (2003-2006)
  3. Others
    1. A project on Capacity Building and Design Entrepreneurship by Ministry of Education through IIIT Kanchipuram as Nodal Centre (2024-2029)
    2. Entrepreneurship and Skill Development Programmes (E.S.D.P.) scheme' under the Plan Head "Promotional Services Institutions & Programmes" for organizing Advanced E-SDP and Advanced M.D.P. programs during the year 2023-24. Funding Agency: Ministry of M.S.M.E. Nirman Bhawan, New Delhi Jointly with Dr. Manoj Kumar Dash. With a financial outlay of Rs 60 Lacs
  4. Software Technology

Stand Alone:

  1. "File Tracking System", a bilingual office automation software, deployed in Narcotics Department, Gwalior, Anurag Srivastava, Vinit Ranjan, Rohit Shukla and Sanjay Kumar, Jan 2009.
  2. "Nasti Prabandhan ver 1.0" ,a bilingual software for university offices, Anurag Srivastava and Ajay Singh 2006.
  3. "Pareeksha Pranali ver 1.0", a bilingual software for Confidential section of university, Anurag Srivastava and Rinki Verma 2006.
  4. "Pareekshak Chayan ver 1.0",a bilingual software for Confidential section of university, Anurag Srivastava and Ajay Singh 2006.
  5. "Swa-Pareekshak ver 1.0", a bilingual self-evaluation software for the students of university/colleges for C programming, Anurag Srivastava and G. P. Dubey 2005.
  6. "Leave Management ver 1.0", a bilingual software for university employees, Anurag Srivastava, Mohd. Aarif, Rohit Chandra and Rajesh Sharma 2005.
  7. "Jal Bill Pranali ver 1.0", a bilingual software for Bilaspur Nagar Nigam Water Bill Management, Anurag Srivastava and Arvind Namdeo 2006.
  8. "Chhattisgarh ki Vibhutiyan ver 1.0", a Unicode based CD of eminent personalities (Writers/ Poets) of Chhattisgarh state, Anurag Srivastava and Medha Singh Thakur 2005. 

Web Enabled:

  1. "E-virtual Medical Home", a complete Health Automation Management System, Anurag Srivastava, Aniruddh Srivastava, Pulkit Gupta, siddharth Ahluwalia, Arpit Tripathi.
  2. "File Tracking System(FTS)" ,a bilingual office automation software, deployed in Narcotics Department, Gwalior, Anurag Srivastava, Vinit Ranjan, Rohit Shukla and Sanjay Kumar, Jan 2009.
  3. "Visitor Management System (VMS)", a product developed for high-security offices, to keep track of the visitors entry in campus, developed by Anurag Srivastava Shashank Dixit, Anurag, and Kapil, 2010.
  4. "Police Online Information System (POIS)",a GIS based system developed for Police Department, Gwalior by Anurag Srivastava, Udit Narayan, Suraj Savita and Vivek Rastogi.
  5. "Ankeshan", a bilingual online software for District Panchayat Audit system of Chhattisgarh State, Anurag Srivastava, M. K. Mishra, Arvind Yadav, Mohd. Aarif and Ajay Bargahi 2004.
  6. "Sanjeevani", a bilingual e-health test bed for Medicinal plant database, Ayurvedic First Aids, Health Directory of Chhattisgarh State, Anurag Srivastava, Ajay Bargahi and Mohd. Aarif 2006.
  7. "36garhBhraman",a bilingual e-tourism test bed of tourism in Chhattisgarh State, Anurag Srivastava, and Rinki Verma 2005.

Conference Proceedings and Lecture notes edited: 5

Master’s Thesis/Dissertations Supervised: 60+

(M.Tech (VLSI, DC, Nanotechnology, Materials Science), B.Tech (IT, Electronics, Bio), MCA, M.Sc. (Physics), M.Phil students of different institutions)

PhD Thesis Supervision: 14 Awarded/Submitted and 4 Ongoing

Research Statistics (as of 22 June 2024)

       Total Publications: 270+ (since 1996)Google Scholar Citations: 2847, h-index: 29, i-10 index: 76| Research Gate Research Interest Score: 1952


  1. Highly efficient Graphene-Soap Based Spray paints for the efficient killing of corona Viruses and Preparation process thereof (2020) 202011018342
  2. IOT based Public Distribution System: An Automated Ration Vending Machine (2018) 201821033871
  3. Smart BioToilet Chair: A mobile biochair for Disabled/Old age People (2018) 201821033873
  4. Smart portable soil testing device: An electronics product design for farmers and scientists (2018) 201821033872

       Book Chapters:

  1. "Memristor and Spintronics as Key Technologies for Upcoming Computing Resources (Nanoscale Memristor Device and Circuits Design)," Piyush Dua, Anurag Srivastava, Parmal Singh Solanki, and Mohammed Saif ALSaidi, Elsevier, 2022
  2. "Dielectrics in Electronic and Energy Storage Devices," S. Agarwal, K. Gaurav, S. Dandeliya, B. SanthiBhushan, P. Saini, and A. Srivastava,  NOVA Science Publishers, US, 2022 DOI: https://doi.org/10.52305/NVBF3091
  3. "Single Electron Devices: Concept to realization," ShantiBhushan, Anurag Srivastava, Anu, and Mohd. Shahid Khan, IET Publisher (UK) Book, e-ISBN: 9781785616655 2020 edited by Ashok Srivastava and Saraju Mohanti DOI: 10.1049/PBCS049E, Chapter DOI:10.1049/PBCS049E_ch3
  4. "Realization of Switching Mechanism of CO2 by Alkaline Adatoms on g-B4N3 Surface," Shivam Kansara, Sanjeev K. Gupta, Yogesh Sonvane, and Anurag Srivastava, Springer, Singapore Print ISBN.  978-981-15-0201-9 (2019) DOI: https://doi.org/10.1007/978-981-15-0202-6_34
  5. "Defect Engineered 2D Materials for Energy Applications," Sai Sunil Kumar Mallineni, Sriparna Bhattacharya, Fengjiao Liu, Pooja Puneet, Apparao Rao, Anurag Srivastava, and Ramakrishna Podila, ISBN 978-953-51-2555-6, Print ISBN 978-953-51-2554-9, InTech (2016). DOI: 10.5772/64605
  6. "Semiconductor Nanocrystals," Anurag Srivastava and Neha Tyagi, Book: Synthesis, Characterization and Applications, Sudheer Neralla (Ed.), ISBN: 978-953-51-0714-9, InTech (2012). DOI: 10.5772/50440

List of Publications in Last Five Years: (Updated on 22 June, 2024)


  1. Mahima Sheoran , Rohit Sharma , Anit Dawar, Sunil Ojha , Anurag Srivastav , R K Sharma,Om Prakash Sinha, "Nickel sulfide and potato-peel-derived carbon spheres (NiS/PPCS) composite for high-performance asymmetric supercapacitor electrodes," Energy Storage (Accepted).
  2. Pooja Sharma, Anurag Srivastava, Rachana Kathal, and Reena Srivastava, "Theoretical Analysis of NiO Interaction with Conjugated Carbazole-thiophene: Structural and Electronic Insights," Approach, Journal of Environmental Nanotechnology (Accepted).
  3. Pooja Sharma, Reena Srivastava, Anurag Srivastava, and Rachana Kathal, "Sensing 6-Mercaptopurine with a Thiophene-carbazole Copolymer Matrix: A First Principles Approach," Journal of Environmental Nanotechnology (Accepted).
  4. Ritu Jangra, Poonam Mahendia, Manoj Karakoti, Nanda Gopal Sahoo, Anurag Srivastava, Om Prakash Sinha, Tristan D. Clemons , Uday Deshpande, Suman Mahendia, "ZnCl2-assisted conversion of nitrogen-containing biomass carbon from marigold flower: Toward highly porous activated nitrogen-doped carbon for low ESR and enhanced energy density supercapacitors," Journal of Energy Storage, vol. 75, p. 109728, 2024. DOI: https://doi.org/10.1016/j.est.2023.109728
  5. Sunil Dhali, Manoj Karakoti, Gaurav Tatrari, Sandeep Pandey, Kundan Singh Rawat, Chetna Tewari, Boddepalli SanthiBhushan, Yong Chae Jung, Anurag Srivastava, and Nanda Gopal Sahoo, "Waste plastic derived nitrogen-doped reduced graphene oxide decorated core–shell nano-structured metal catalyst (WpNrGO-Pd–Ru) for a proton exchange membrane fuel cell," Materials Advances, vol. 5, no. 9, pp. 3771-3782, 2024. DOI: 1039/D3MA01006F
  6. Sonal Agrawal, Anurag Srivastava, and Gaurav Kaushal, "Performance metrics of doped graphene nanoribbons-based nanoscale interconnects: DFT and NEGF analysis," Solid State Communications, vol. 380, p. 115389, 2024. DOI: 1016/j.ssc.2023.115389


  1. Mahima Sheoran, Rohit Sharma, Swati Chaudhary, Anit Dawar, Sunil Ojha, Anurag Srivastava, and Om Prakash Sinha, "Cost-effective preparation of ZnO-CNT nanocomposite-based electrode for supercapacitor application", Materials Today: Proceedings, Vol. 89, PP. 65-70, 2023. DOI: https://doi.org/10.1016/j.matpr.2023.05.703
  2. Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, and Anurag Srivastava, "Quantum Molecular Descriptors of 6-Thioguanine Adsorbed PPy-PNVK Conducting Polymer: A DFT Analysis", Asian Journal of Chemistry, Vol. 35, no. 2, pp: 555-562, 2023. DOI: https://doi.org/10.14233/ajchem.2023.26920
  3. Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, and Anurag Srivastava, "Suitability of ZnO Nanocomposite of Copolymer (PPy-PNVK-ZnO) (PPy = Polypyrrole; PNVK = Poly 9-vinyl carbazole) for the Detection of 6-Thioguanine: A DFT Analysis", Asian Journal of Chemistry, Vol. 35, no. 2, pp: 422-430, 2023. DOI: https://doi.org/10.14233/ajchem.2023.26881
  4. Sandeep Pandey, Mayank Pathak, Manoj Karakoti, Gaurav Tatrari, Boddepalli SanthiBhushan, Pawan Singh Dhapola, Sunil Dhali, Anurag Srivastava, Sravendra Rana, and Nanda Gopal Sahoo. "Binder-Free Supercapacitors Based on Thin Films of MWCNT/GO Nanohybrids: Computational and Experimental Analysis." Catalysts, vol. 13, no. 2, pp: 235, 2023. DOI: https://doi.org/10.3390/catal1302023
  5. Pooja Sharma, Kirtesh Pratap Khare, Reena Srivastava, Anurag Srivastava, Rachana Kathal, Structural and electronic properties of n-vinylcarbazole-3-methoxythiophene copolymer: DFT analysis. InJournal of Physics: Conference Series 2023 Dec 1 (Vol. 2663, No. 1, p. 012030). IOP Publishing. DOI: 1088/1742-6596/2663/1/012030
  6. Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, and Anurag Srivastava “Synthesis of Pyrrole-N-vinylcarbazole Neat Copolymer (Py-NVK) and ZnO Nanocomposite (Py-NVK_ZnO),” Asian Journal of Chemistry, Vol. 35, No. 12, pp: 2955-2962, 2023. DOI: 14233/ajchem.2023.30275


  1. Kumar Gaurav and Anurag Srivastava, "Silicene Nanoribbon based Spin-Field Effect Transistor with Spin Filtering and Spin Seebeck Effects," IEEE Transactions on Nanotechnology, vol. 21, pp. 720-727, 2022. DOI: https://doi.org/10.1109/TNANO.2022.3220031
  2. Gaurav Tatrari, Chetna Tewari, Mayank Pathak, Manoj Karakoti, Bhashkar Singh Bohra, Sandeep Pandey, Boddepalli SanthiBhushan, Anurag Srivastava, Sravendra Rana , and Nanda Gopal Sahoo, “Bulk production of zinc doped reduced graphene oxide from tire waste for supercapacitor application: Computation and experimental analysis,” Journal of Energy Storage, Vol. 53, pp. 105098. 2022, DOI: https://doi.org/10.1016/j.est.2022.105098
  3. Lovleen Kaur, Sangeeta Saini and Anurag Srivastava, “Predicting selective sensing capability of armchair graphene nanoribbon towards hydrogen halide gases: A density of states analysis,” Journal of Computational Biophysics and Chemistry, Vol. 21, No. 07, pp. 845-856, 2022, DOI:https://doi.org/10.1142/S2737416522500375
  4. Ravi Mehla, Kumar Gaurav, Anurag Srivastava, and Sukhbir Singh, “Suitability of Chlorobenzene Based Single Electron Transistor as HCN, AsH3, and CoCl2 Sensor,” Journal of Molecular Modeling, vol. 28, pp. 206, 2022, DOI: https://doi.org/10.1007/s00894-022-05195-8
  5. Hamza Majeed Ansari, Weijia Wang, Lin Lei, Kuo Bao, Xinye Chang, Ali Raza, Yongfeng Chen, Asad Mehboob, Qi Zhong, Anurag Srivastava, Olga Kaimieva, Huiqing Fan,“ Gas bubbling exfoliation strategy towards 3D g-C3N4 hierarchical architecture for superior photocatalytic H2 evolution,”  Journal of Alloys and Compounds, Vol. 919, pp. 165794, 2022, DOI:https://doi.org/10.1016/j.jallcom.2022.165794
  6. Gaurav, B. SanthiBhushan, G. Gutierrez, R. Ahuja, and A. Srivastava, “Trans-polyacetylene Based Organic Spin Valve for a Multifunctional Spin-Based Device: A First-Principle Analysis,” Journal of Science: Advanced Materials and Devices, vol. 7, pp. 100459, 2022, DOI: https://doi.org/10.1016/j.jsamd.2022.100459
  7. Sonal Agrawal, Anurag Srivastava, and Gaurav Kaushal, “Electron Transport in N-functionalised Armchair Graphene Nanoribbons: Computational Insight,” IOP Conference Series: Materials Science and Engineering, Vol. 1221, No. 1, p. 012053, 2022, DOI: doi:10.1088/1757-899X/1221/1/012053
  8. Sai Shirov Katta, Shailendra Yadav, Abhay Pratap Singh, BoddepalliSanthiBhushan, and Anurag     Srivastava, “Investigation of Pristine and B/N/Pt/Au/Pd Doped Single-Walled Carbon Nanotube as Phosgene Gas Sensor: A First-Principles Analysis,“ Applied Surface Science 588, p.152989, 2022, DOI: https://doi.org/10.1016/j.apsusc.2022.152989


  1. Sonal Agrawal, Anurag Srivastava, Gaurav Kaushal, and Ashok Srivastava, “Edge engineered     Graphene Nanoribbons as Nanoscale Interconnect: DFT Analysis,” IEEE Transactions on   Nanotechnology, Vol. 21, pp. 43-51, 2021, DOI: https://doi.org/10.1109/TNANO.2021.3140041
  2. Anu, Anurag Srivastava, and Mohd Shahid Khan, “Principle component analysis for nonlinear optical properties of thiophene-based metal complexes,” Journal of Molecular Modeling, Vol. 27, 340, 2021, DOI: https://doi.org/10.1007/s00894-021-04967-y
  3. Sonal Agrawal, Anurag Srivastava, and Gaurav Kaushal, “Understanding electron transport in halogenated graphene nanoribbons and possible application as interconnects,” Semiconductor Science and Technology, Vol. 37, No. 2, 2021, DOI: https://doi.org/10.1088/1361-6641/ac30d4
  4. Sonal Agrawal, Anurag Srivastava, Gaurav Kaushal, “Modeling of interface trap charges induced degradation in underlap DG and GAA MOSFETs Microelectronics Reliability”, Vol. 125, 114344, 2021, DOI: https://doi.org/10.1016/j.microrel.2021.114344
  5. Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, and Anurag Srivastava, “Sensing behavior of poly-9 vinyl carbazole for 6-Thioguanine anti-cancer drug: A DFT study,” AIP Conference Proceedings, Vol. 2369, 020124, 202. DOI: 1063/5.0060836
  6. Kumar Gaurav and Anurag Srivastava, “Electron Transport in Trans-polyacetylene with Heterogeneous Electrodes: A DFT Study,” 21st IEEE International Conference on Nanotechnology (NANO-2021), Vol. 21, PP.185-188, 2021 DOI: https://doi.org/10.1109/NANO51122.2021.9514309
  7. Sonal Agrawal, Gaurav Kaushal, and Anurag Srivastava, “Enhanced metallicity in defected Zigzag graphene nanoribbons: Role of oxygen doping,” MRS Advances, Vol.6, PP.723–728, 2021, DOI: https://doi.org/10.1557/s43580-021-00121-1
  8. Kirtesh Pratap Khare,  Rachana Kathal, Neelima Shukla, Reena Srivastava and Anurag Srivastava, “6 thioguanine sensing using poly pyrrole: DFT study” AIP Conference Proceedings, Vol. 2352, 020072, 2021, DOI: https://doi.org/10.1063/5.0052388
  9. Shahzad Khan, Qing Guo, William Slough, Anurag Srivastava, and Ravindra Pandey, “Enhanced Quantum Capacitance in 3d-Transition Metal Porphyrin Functionalized Graphene,” Materials Science & Engineering B, Vol. 272, 115384, 2021, DOI: https://doi.org/10.1016/j.mseb.2021.115384
  10. Sonal Agrawal, Anurag Srivastava and Gaurav Kaushal, “Understanding Electron Transport in oxygen decorated Zigzag Graphene nanoribbons for nanoscale interconnects”, IEEE 21st International Conference on Nanotechnology (NANO), Vol. 21, PP. 21-24, 2021, DOI: https://doi.org/10.1109/NANO51122.2021.9514303
  11. Ravi Mehla, Kumar Gaurav, and Anurag Srivastava, “Ammonia Gas Sensing via Chlorobenzene QD Based Single Electron Transistor: A DFT Study,” Materials Today: Proceedings, Vol.48, PP.676-678, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.07.317
  12. Monika Srivastava and Anurag Srivastava, “First principle investigation of boron functionalized graphene to detect the presence of “arsenic” in water,” Materials Today: Proceedings, Vol.48, PP.661-665, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.07.147
  13. Kirtesh Pratap Khare , Rachana Kathal, Neelima Shukla , Reena Srivastava , and Anurag Srivastava, “Copolymerization of aniline and 9 vinyl carbazole: A DFT study,” Materials Today: Proceedings, Vol.48, PP.602-604, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.05.546
  14. Sonal Agrawal, Anurag Srivastava and Gaurav Kaushal, “Bandgap engineering in Ga and P doped armchair graphene nanoribbons: DFT analysis,” Materials Today: Proceedings, Vol.48, PP.647-649, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.05.706
  15. Reena Srivastava, Sadhna Shrivastava and Anurag Srivastava, “Graphene nanoribbon as HBr sensor: An ab-initio analysis”, Materials Today: Proceedings, Vol.48, PP.626-628, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.05.660
  16. Chetna Tewari, BoddepalliSanthiBhushan , Anurag Srivastava, and Nanda Gopal Sahoo, “Metal doped graphene oxide derived from Quercus ilex fruits for selective and visual detection of iron(III) in water: Experiment and theory,” Sustainable Chemistry and Pharmacy, Vol. 21, 100436, 2021, DOI: https://doi.org/10.1016/j.scp.2021.100436
  17. Kumar, Anurag Srivastava, Kaman Singh, Ashok Kumar , and Rayees A. Bhat, “Experimental and Quantum chemical analyses of S-benzyl-b-N-(1-(4 fluorophenyl)ethylidene)dithiocarbazate as biologically active agent,” Materials Today: Proceedings, 2021, https://inis.iaea.org/search/search.aspx?orig_q=RN:52097300
  18. Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava , and Anurag Srivastava, “Orientation dependent DFT analysis of aniline and pyrrole based copolymer,”  Materials Today: Proceedings, Vol.47, PP.6934-6937, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.05.193
  19. Sandeep Semwal, Sonal Agrawal, Anurag Srivastava and  Gaurav Kaushal, “Analytical model for quasi‑ballistic transport in MOSFET including carrier backscattering,” Journal of Computational Electronics, Vol. 20, pages 838–847, 2021, DOI:https://doi.org/10.1007/s10825-021-01667-x
  20. Monika Srivastava and Anurag Srivastava, “DFT Analysis of Nitrogen and Boron Doped Graphene Sheet as Lead Detector,” Materials Science & Engineering B, Vol. 269, 115165, 2021, DOI: https://doi.org/10.1016/j.mseb.2021.115165
  21. Monika Srivastava and  Anurag Srivastava, “Cu decorated functionalized Graphene for Arsenic sensing in Water: A First Principles Analysis,” Applied Surface Science, Vol.560, 149700, 2021, DOI:https://doi.org/10.1016/j.apsusc.2021.149700
  22. IshaCharak, M. Manhasa, A.K. Bedyala, Sukhbir Singh, Anurag Srivastava, H.C. Swart, and  Vinay Kumar, “Structural and spectral studies of highly pure red-emitting Ca3B2O6:Eu3+ phosphors for white light emitting diodes,” Journal of Alloys and Compounds, Vol. 869, 159363, 2021, DOI:  https://doi.org/10.1016/j.jallcom.2021.159363
  23. Kumar Gaurav, BoddepalliSanthibhushan, Ravi Mehla, and Anurag Srivastava, “Investigating Fluorobenzene based Single Electron Transistor as Toxic Gas Sensor” Journal of electronic materials, Vol. 50, PP.1022-1031, 2021, DOI: https://doi.org/10.1007/s11664-020-08663-0
  24. Sandeep Pandey, Manoj Karakoti , Karan Surana, Pawan Singh Dhapola, BoddepalliSanthiBhushan , Swaroop Ganguly , Pramod K. Singh , Ali Abbas, Anurag Srivastava & Nanda Gopal Sahoo, “Graphene Nanosheets Derived from Plastic Waste for the Application of DSSCs and Supercapacitors,” Scientific reports, 3916, 2021, DOI:https://doi.org/10.1038/s41598-021-83483-8
  25. Ankit Sirohi,  BoddepalliSanthiBhushan and  Anurag Srivastava, “Charge Transport in Polythiophene Molecular Device: DFT Analysis,” Journal of Molecular Modeling, Vol. 77, 2021, DOI: https://doi.org/10.1007/s00894-021-04680-w
  26. Sonal Agrawal , Anurag Srivastava, and Gaurav Kaushal, “Electron Transport in Boron Functionalised Armchair Graphene Nanoribbons: Potential interconnects,” Solid State Communications, Vol. 327, 114209, 2021, DOI: https://doi.org/10.1016/j.ssc.2021.114209
  27. Lovleen Kaur , Suman Mahendia , Sangeeta Saini  , and  Anurag Srivastava, “Arsenic Sensing using Al/Fe doped Armchair Graphene Nanoribbons: Theoretical Investigations,” Journal of Physics and Chemistry of Solids, Vol. 152, 109975, 2021, DOI: https://doi.org/10.1016/j.jpcs.2021.109975
  28. Kumar Gaurav, Boddepall iSanthiBhushan , German Mino-Galaz , Gonzalo Gutierrez ,and  Anurag Srivastava, “Hybridization and Torsion Defects influenced Electron Transport in Trans-Polyacetylene,” Physica E: Low-dimensional Systems and Nanostructures, Vol. 129, p.114628, 2021, DOI: https://doi.org/10.1016/j.physe.2021.114628
  29. Rayees Ahmad Bhata, D. Kumar, Aftab alam, Anurag Srivastava, Md.Shahzad Khan, “Synthesis, Spectral and Quantum-Chemical Studies on S-benzyl-β-N-(1-(4-fluorophenyl) ethylidene) dithiocarbazate,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6398-6412, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.174
  30. Puspa Raj Adhikari, Om prakashupadhyay, Gopi Chandra Kaphle, Piyush Dua and Anurag Srivastava, “Diameter Dependent Structural and Electronic Properties of TiC Nanotubes,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6536-6544, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.194
  31. Nagarajan, Anurag Srivastava, and R.Chandiramoulia, “Adsorption of nitrogen dioxide on rutile titanium dioxide nanostructures: DFT investigation,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6429-6440, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.178
  32. Sushmita Dandeliya and Anurag Srivastava, “Defected graphene-based alcohol molecule sensor,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6475-6480, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.185
  33. Chandiramouli, Anurag Srivastava, and S. Sriram and V.Nagarajana, “Structural and electronic properties of InGaAs, InGaP and InGaSb nanostructures – A density functional theory approach,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6489-6498, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.187
  34. Anurag Srivastava and R. Chandiramouli, “Electronic and band structure studies on In and N doped β-Ga2O3nanostructures from first-principles calculations,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6418-6428, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.177
  35. Anu, Archana Sharma, Md. Shahzad Khan, Anurag Srivastava, MushahidHusaina, and Mohd. Shahid Khan, “Single Electron Transistor Based on Chromium Complex of Thiophene: First Principle Study,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6338-6342, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.163
  36. Om Prakash Upadhyay, Puspa Raj Adhikari, Tarani Prasad Yadav, Gopi Chandra Kaphle, and         Anurag Srivastava, “Half-Metallic and Magnetic Properties for Cu2O Nanowire: Ab-initio     Study,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6526-6535, 2021, DOI:  https://doi.org/10.1016/j.matpr.2021.08.193


  1. Agrawal, A. Srivastava and G. Kaushal, “N-Doped Zigzag Graphene Nanoribbons For Nanoscale Interconnects,” 2020 IEEE 10th International Conference Nanomaterials: Applications & Properties (NAP), pp. 01TPNS03-1-01TPNS03-5, 2020, DOI: https://doi.org/10.1109/NAP51477.2020.9309690
  2. Bansal, Suneev Anil, Sukhbir Singh, Anurag Srivastava, Amrinder Pal Singh, and Suresh Kumar, “Covalent attachment of 2D graphene oxide (GO) sheets with poly allylamine (PAA) for enhanced mechanical performance: Theoretical and experimental study, “Polymer, Vol. 213,pp. 123195, 2020, DOI: https://doi.org/10.1016/j.polymer.2020.123195
  3. Sonal Agrawal, Gaurav Kaushal, and Anurag Srivastava, “Electron transport in C3N monolayer: DFT analysis of volatile organic compound sensing,” Chemical Physics Letters, Vol. 762,pp. 138121, 2020, DOI: https://doi.org/10.1016/j.cplett.2020.138121
  4. Yadav, G. C. Kaphle, and A. Srivastava, “Computational Study of the Structural, Electronic and Magnetic Properties of Nanoclusters of Cu2O and CuO: Ab-Initio Approach,” Journal of Nepal Physical Society, Vol. 6, pp. 68-72, 2020, DOI: https://doi.org/10.3126/jnphyssoc.v6i1.30523
  5. Monika Srivastava, and Anurag Srivastava, “Electron transport in nitrogen functionalized graphene: A case of arsenic detection,” Materials Today: Proceedings, Vol.44, PP.5044-5047, 2020, DOI:https://doi.org/10.1016/j.matpr.2020.05.006
  6. Yadav, A. Srivastava, and G. C. Kaphle, “DFT Analysis of Ferromagnetism in Zigzag and Armchair CuO Nanosheets,” Physics of the Solid State, Vol. 62, pp. 1361–1369, 2020, DOI: https://doi.org/10.1134/S1063783420080314
  7. Monika Srivastava, and Anurag Srivastava, “Morphology dependent structural stability and electronic properties of ZnO nanowire,” AIP Conference Proceedings, vol. 2220, pp. 020006, 2020, DOI: https://doi.org/10.1063/5.0001830
  8. Anu, Anurag Srivastava, and Mohd Shahid Khan, “DFT Analysis of Vanadium Tris (Dithiolene)-Based Double-Gated Single-Electron Transistor,” Journal of Electronic Materials, Vol. 49, Issue. 7, pp. 4203-4211, 2020, DOI: https://doi.org/10.1007/s11664-020-08132-8
  9. Monika Srivastava, Anurag Srivastava, and S. K. Pandey, “Suitability of graphene monolayer as sensor for carcinogenic heavy metals in water: A DFT investigation,” Applied Surface Science, Vol. 517, pp. 146021, 2020, DOI: https://doi.org/10.1016/j.apsusc.2020.146021
  10. Harshika Suman, Reena Srivastava, Sadhana Shrivastava, Anurag Srivastava, A. P. Jacob, and C. S. Malvi, “DFT analysis of H2S adsorbed zigzag and armchair graphene nanoribbons,” Chemical Physics Letters, Vol. 745, pp. 137280, 2020, DOI: https://doi.org/10.1016/j.cplett.2020.137280
  11. Anu, Anurag Srivastava, and Mohd Shahid Khan, “Density functional theory calculations for  electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes,”          Materials Research Express, Vol. 7, no. 1, 2020, DOI: https://doi.org/10.1088/2053-1591/ab6922


  1. Shahzad Khan and Anurag Srivastava, “Diameter Dependent Electronic, Optical and Transport Properties of CdSe Nanowire: Ab-Initio Study,” Semiconductors, Vol. 53, Issue 13, pp. 1759–1768, 2019, DOI: https://doi.org/10.1134/S1063782619130104
  2. Saravanan, V. Nagarajan, Anurag Srivastava, and R. Chandiramouli, “Blue phosphorene nanoribbon for detection of chloroform vapours – a first-principles study,” International Journal of Environmental Analytical Chemistry, Vol. 17, pp. 1-3, 2019, DOI: https://doi.org/10.1080/03067319.2019.1686492
  3. Kumar Gaurav, BoddepalliSanthiBhushan, S. J. Ray and Anurag Srivastava, “Acridinium Based Organic Molecular Single Electron Transistor for High Performance Switching Applications,” IEEE Transactions on nanotechnology, vol. 18, pp. 1148-1155, 2019, DOI: https://doi.org/10.1109/TNANO.2019.2945995
  4. Sunil Dhali, Manoj Karakoti, Sandeep Pandey, BoddepalliSanthiBhushan, Ravindra Kumar Verma, Anurag Srivastava, Rajaram Bal, S.P.S. Mehta and Nanda Gopal Sahoo, “Graphene oxide supported Pd-Fe nanohybrid as an efficient electrocatalyst for proton exchange membrane fuel cells,” International Journal of Hydrogen Energy, Vol. 45, pp. 18704-18715, 2019, DOI: https://doi.org/10.1016/j.ijhydene.2019.09.131
  5. Rayees A. Bhat, D. Kumar, Kaman Singh, Anurag Srivastava, M. d Shahzad Khan, Manzoor A. Malla, Javeed A. Ganie, and Muzzaffar A. Mir, “Synthesis and spectral characterization of Zn (II) complex of S-benzyl-β-N-[3-(4-hydroxy-3-methoxy-phenylallylidene)] dithiocarbazate: An approach to antibacterial, thermal studies and DFT calculations,” Journal of Molecular Structure, Vol. 1199, pp. 126877, 2019, DOI: https://ui.adsabs.harvard.edu/link_gateway/2020JMoSt119926877B/doi:10.1016/j.molstruc.2019.126877
  6. Archana Sharma, Md Shahzad Khan, Anurag Srivastava, Mohd Shahid Khan, and Mushahid Husain, “Si-doped MoS2 sheet as phosgene gas sensor: A first principles study,” AIP Conference Proceedings, vol. 2115, pp. 030438, 2019, DOI:https://doi.org/10.1063/1.5113277
  7. Chetna Tewari, Gaurav Tatrari, Manoj Karakoti, Sandeep Pandey, Mintu Pal, Sravendra Rana, BoddepalliSanthiBhushan, Anand Ballabh Melkani, Anurag Srivastava, and Nanda Gopal Sahoo, “A simple, eco-friendly and green approach to synthesis of blue photoluminescent potassium-doped graphene oxide from agriculture waste for bio-imaging applications,” Materials Science and Engineering: C, Vol. 104, pp. 109970, 2019, DOI: https://doi.org/10.1016/j.msec.2019.109970
  8. Reena Srivastava, Harshika Suman, Sadhana Shrivastava, and Anurag Srivastava, “DFT analysis of pristine and functionalized zigzag CNT: A case of H2S sensing,” Chemical Physics Letters, Vol. 731, pp. 136575, 2019, DOI:  https://doi.org/10.1016/j.cplett.2019.07.003
  9. Monika Srivastava, Anurag Srivastava, “Electron transport in CO2 adsorbed ZnO nanowire: DFT study,” Chemical Physics Letters, Vol. 729, pp. 17-23, 2019, DOI: https://doi.org/10.1016/j.cplett.2019.05.014
  10. RV Siva Prasanna Sanka, K. Balaji, Yves Leterrier, Shyam Pandey, Monika Srivastava, Anurag Srivastava, Wolfgang H. Binder, Sravendra Rana, and Véronique Michaud, “Nitrogen-doped graphene stabilized copper nanoparticles for Huisgen [3+2] cycloaddition “click” chemistry,” Chemical Communication, Vol. 55, pp. 6249-6252, 2019, DOI:  https://doi.org/10.1039/C9CC02057H
  11. Sandeep Pandey, Manoj Karakoti, Sunil Dhali, Neha Karki, BoddepalliSanthiBhushan, Chetna Tewari, Sravendra Rana, Anurag Srivastava, Anand B. Melkani, and Nanda Gopal Sahoo, “Bulk synthesis of graphene nanosheets from plastic waste: An invincible method of solid waste management for better tomorrow,” Waste Management Vol.  88, pp. 48-55, 2019, DOI: https://doi.org/10.1016/j.wasman.2019.03.023


  1. Barsha Jain, K. Vinod Kumar, B. SanthiBhushan, Kumar Gaurav, Manisha Pattanaik, and Anurag Srivastava, “A tetracene-based single-electron transistor as a chlorine sensor,” Journal of Computational Electronics, Vol. 17, pp. 1515–1520, 2018, DOI: https://doi.org/10.1007/s10825-018-1214-9
  2. Achyut J. Raghavendra, Jingyi Zhu, Wren Gregory, Fengjiao Case, Pradyumna Mulpur, Shahzad Khan, Anurag Srivastava, and Ramakrishna Podila, “Chemiplasmonics for high-throughput biosensors,” International Journal of Nanomedicine, vol. 13, pp. 8051-8062, 2018, DOI: https://doi.org/10.2147/ijn.s186644
  3. Sushmita Dandeliya, and Anurag Srivastava, “Defected Graphene as Ammonia Sensor: Theoretical Insight,” IEEE Sensors Journal, Vol. 19, pp. 2031 – 2038, 2018, DOI: https://doi.org/10.1109/JSEN.2018.2884971
  4. Sandeep Pandey, SRV Siva Prasanna, Manoj Karakoti, Chetna Tewari, BoddepalliSanthiBhushan, Jitendra K. Pandey, Anurag Srivastava, Sravendra Rana, and Nanda Gopal Sahoo, “Dispersion and stability study of carbon nanotubes in pH and temperature responsive polymeric matrix: Experiment and dispersion corrected DFT study,” Materials Today-Communications, Vol. 17, pp. 187-193, 2018, DOI: https://doi.org/10.1016/j.mtcomm.2018.09.005
  5. Rayees A. Bhat, D. Kumar, Anurag Srivastava, Bilal A. Mir, Manzoor A. Malla, Muzzaffar A. Bhat, and Muzzaffar A. Mir, “Experimental, DFT Studies and Biological Evaluation of S‐methyl‐β‐N‐(3‐(2‐nitrophenyl) allylidene) dithiocarbazate,” Chemistry Select, 3 (25), pp.7363-7369, 2018, DOI: https://doi.org/10.1002/slct.201801698
  6. Paudel, T. P. Yadav, A. Srivastava, and G. C. Kaphle, “Magnetic Moment of Zigzag CuO Nanotubes at Different Temperature and Size: Ab-Initio Study,” Journal of Materials Science and Nanotechnology, Vol. 6, 2018, DOI: http://dx.doi.org/10.15744/2348-9812.6.102
  7. Manjeet Bhatia, Uma Shankar Sharma, and Anurag Srivastava, “Chromium Influenced High Magnetic Moment and Half-Metallic Nature of GaN Nanotube,” Journal of nanoscience and nanotechnology, Vol. 19, pp. 4214-4219, 2018, DOI: https://doi.org/10.1166/jnn.2019.16286
  8. BoddepalliSanthiBhushan, Mohammad Shahzad Khan, Vijay Kumar Bohat, and Anurag Srivastava, “Quantum Capacitance Estimations of Pyrrolic-Rich Graphene for Supercapacitor Electrodes,” IEEE Transactions on Nanotechnology, 17(2), pp.205-211, 2018, DOI: https://doi.org/10.1109/TNANO.2017.2786715
  9. Rayees A. Bhat, D. Kumar, Aftab Alam, Bilal A. Mir, Anurag Srivastava, Manzoor A. Malla, and Muzzaffar A. Mir, “Synthesis, characterization, Thermal and DFT studies of S-methyl-β-N-(3-(2-nitrophenyl) allylidene) dithiocarbazate as anti-bacterial agent,” Journal of Molecular Structure, 1173, pp. 72-80, 2018, DOI: https://doi.org/10.1016/j.molstruc.2018.06.061
  10. Anu, Anurag Srivastava, and Mohd Shahid Khan, “Charge stability diagram and addition energy spectrum for single-electron transistor based on Ni-dithiolene derivatives,” Organic Electronics, 59, pp.125-130, 2018, DOI: https://doi.org/10.1016/j.orgel.2018.05.003
  11. Archana Sharma, Mushahid Husain, Anurag Srivastava, and Mohd Shahid Khan, “Anti-site defected MoS2 sheet-based single electron transistor as a gas sensor,” AIP Conference Proceedings, Vol. 1953, 2018, DOI: https://doi.org/10.1063/1.5033250
  12. Md Shahzad Khan, Manjeet Bhatia, and Anurag Srivastava, “Structural and electronic properties of rectangular CdTe nanowire: A DST study,” AIP Conference Proceedings, Vol. 1953, 2018, DOI: https://doi.org/10.1063/1.5033311
  13. Sushmita Dandeliya, and Anurag Srivastava, “Electron transport in ethanol & methanol absorbed defected graphene,” AIP Conference Proceedings, Vol. 1953, 2018, DOI: https://doi.org/10.1063/1.5033315
  14. BoddepalliSanthiBhushan, and Anurag Srivastava, “Integrated and differential quantum capacitance of graphene: A DFT study,” AIP Conference Proceedings, Vol. 1953, 2018, DOI: https://doi.org/10.1063/1.5033300
  15. Reena Srivastava, Sadhana Shrivastava, and Anurag Srivastava, “Metallic → Semiconducting transitions in HX (X=F, Br, Cl) adsorbed (5,5) and (7,7) carbon nanotubes: DFT study,” AIP Conference Proceedings, Vol. 1953, 2018, DOI: https://doi.org/10.1063/1.5032590
  16. Manjeet Bhatia, Md Shahzad Khan, and Anurag Srivastava, “Pressure induced phase transition in CdTe nanowire: A DFT study,” AIP Conference Proceedings, Vol. 1953, 2018, DOI: https://doi.org/10.1063/1.5032653
  17. Anurag Srivastava, Md Shahzad Khan, and Rajeev Ahuja, “Electron transport in NH3/NO2 sensed buckled antimonene,” Solid State Communications, 272, pp.1-7, 2018, DOI: https://doi.org/10.1016/j.ssc.2018.01.006
  18. Archana Sharma, Anurag Srivastava, Mushahid Husain, and Mohd Shahid Khan, “Computational investigations of Cu-embedded MoS 2 sheet for CO oxidation catalysis,” Journal of Materials Science, 53(13), pp.9578-9588, 2018, DOI: https://doi.org/10.1007/s10853-018-2269-5
  19. Sushmita Dandeliya, Md Khan, and Anurag Srivastava, “Electron Transport in Ammonia Adsorbed Functionalized Carbon Nanotube,” Journal of Nanoelectronics and Optoelectronics, 13(3), pp.306-313, 2018, DOI: https://doi.org/10.1166/jno.2018.2253
  20. Anurag Srivastava, and BoddepalliSanthiBhushan, “Trade-off between quantum capacitance and thermodynamic stability of defected graphene: an implication for supercapacitor electrodes,” Applied Nanoscience, 8 (4), pp. 637–644, 2018, DOI: https://doi.org/10.1007/s13204-018-0643-x
  21. Archana Sharma, Mohd Shahid Khan, Mushahid Husain, Md Shahzad Khan, and Anurag Srivastava, “Sensing of CO and NO on Cu-Doped MoS 2 Monolayer-Based Single Electron Transistor: A First Principles Study,” IEEE Sensors Journal, 18(7), pp.2853-2860, 2018, DOI: https://doi.org/10.1109/JSEN.2018.2801865
  22. Anurag Srivastava, Priya Gupta, Md Shahzad Khan, Mohammed BenaliKanoun, and SourayaGoumri-Said, “Electronic and optical properties of functionalized zigzag ZnO nanotubes,” Journal of molecular modeling, 24(2), p.48, 2018, DOI: https://doi.org/10.1007/s00894-017-3556-9
  23. Anu, Anurag Srivastava, and Mohd Shahid Khan, “First principal study of single electron transistor based on metal-organic complex of dibenzothiophene,” Organic Electronics, 53, pp.227-234, 2018, DOI: https://doi.org/10.1016/j.orgel.2017.11.042
  24. Rayees A. Bhat, D. Kumar, Manzoor A. Malla, Sami U. Bhat, Md Shahzad Khan, Ovais Manzoor, Anurag Srivastava, Rawoof A. Naikoo, Mohd Mohsin, and Muzzaffar A. Mir, “Synthesis, characterization, computational studies and biological evaluation of S-benzyl-β-N-[3-(4-hydroxy-3-methoxy-phenylallylidene)] dithiocarbazate,” Journal of Molecular Structure, 1156, pp.280-289, 2018, DOI: https://ui.adsabs.harvard.edu/link_gateway/2018JMoSt1156..280B/doi:10.1016/j.molstruc.2017.11.051


  1. Anu, Archana Sharma, Md Shahzad Khan, Anurag Srivastava, Mushahid Husain, and Mohd Shahid Khan, “High-Performance Single-Electron Transistor Based on Metal–Organic Complex of Thiophene: First Principal Study, “IEEE Transactions on Electron Devices 64(11), pp.4628-4635, 2017, DOI:http://dx.doi.org/10.1109/TED.2017.2756106
  2. Md Shahzad Khan, Rahul Ratn, and Anurag Srivastava, “Electronic and structural investigation of buckled antimonene using density functional theory calculation,” Pramana, 89(1), pp.9, 2017, DOI: https://doi.org/10.1007/s12043-017-1403-2
  3. Santhibhushan, Mahesh Soni, and Anurag Srivastava, “Optical properties of boron-group (V) hexagonal nanowires: DFT investigation,” Pramana, 89(1), p.14, 2017, DOI: https://doi.org/10.1007/s12043-017-1406-z
  4. Manjeet Bhatia, and Anurag Srivastava, “Bandgap and magnetic moment of Ga1-xCrxN,” AIP Conference Proceedings, vol. 1832, no. 1, p. 090045, 2017, DOI: https://doi.org/10.1063/1.4980598
  5. Mushtaque, Fernando Avecilla, Md Shahzad Khan, Zubair Bin Hafeez, M. Moshahid A. Rezvi, and Anurag Srivastava, “Synthesis, characterization, cytotoxicity, cell cycle analysis of 3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl) thiourea and quantum chemical analyses,” Journal of Molecular Structure, 1141, pp.119-132, 2017, DOI: https://doi.org/10.1016/j.molstruc.2017.03.066
  6. Mushtaque, Fernando Avecilla, Zubair Bin Hafeez, Meriyam Jahan, Md Shahzad Khan, M. Moshahid A. Rizvi, Mohd Shahid Khan, Anurag Srivastava, Anwesha Mallik, and Saurabh Verma, “Synthesis, stereochemistry determination, pharmacological studies and quantum chemical analyses of bisthiazolidinone derivative,” Journal of Molecular Structure, 1127, pp.99-113, 2017, DOI: https://doi.org/10.1016/j.molstruc.2016.07.089
  7. Boddepalli SanthiBhushan, Anurag Srivastava, Jyoti Bhadouria, Rinkoo Bhatia, and Pankaj Mishra, “Aromaticity Influence on Electron Transport of Molecular Single ElectronTransistor: DFT Investigation,” 2016 IEEE International Symposium on Nanoelectronic and Information Systems (iNIS), pp. 113-117, 2017, DOI: https://doi.org/10.1109/iNIS.2016.036
  8. Sushmita Dandeliya, Md Shahzad Khan, and Anurag Srivastava, “Ni-CNT as Isopropanol Sensor: Ab-Initio Analysis,” 2016 IEEE International Symposium on Nanoelectronic and Information Systems (iNIS),” pp. 29-33, 2017, DOI:  https://doi.org/10.1109/iNIS.2016.018
  9. Reena Srivastava, Md Shahzad Khan, Sadhna Shrivastava, and Anurag Srivastava, “Electron transport in HBr adsorbed boron doped carbon nanotube,” Chemical Physics Letters, 667, pp.199-205, 2017, DOI: https://doi.org/10.1016/j.cplett.2016.11.057
  10. Md Shahzad Khan, and Anurag Srivastava, “Geometry dependent structural and electronic properties of CdS nanowires: An ab-inito study,” Superlattices and Microstructures, 101, pp.306-314, 2017, DOI: https://doi.org/10.1016/j.spmi.2016.09.045

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