Journal Papers:

Sr #	Description
1	Machine learning-assisted chemical space generation of small molecule organic semiconductors for efficient photodetectors, Khadijah Mohammedsaleh Katubi, Alvi Muhammad Rouf,* Bilal Siddique, Muhammad Faizan Nazar,* Ghulam Jillani Ansari, Z.A. Alrowaili, M.S. Al-Buriahi, Computational Materials Science 2024, 241, 113037. IF = 3.3. HJRS (W). https://doi.org/10.1016/j.inoche.2023.110610
2	Facile fabrication of a graphene-based chemical sensor with ultrasensitivity for nitrobenzene, Ali Raza, Zaka Ullah,* Adnan Khalil, Rashida Batool, Sajjad Haider, Kamran Alam, Nazmina Imrose Sonil, Alvi Muhammad Rouf, Muhammad Faizan Nazar,* RSC Advances 2024, 14, 9799-9804. IF = 3.9. HJRS (W). https://doi.org/10.1039/D3RA08794H
3	Computational design of new polymers having low exciton binding energy for organic solar cells fabrication: Chemical generation and visualization, Fatimah Mohammed A. Alzahrani, Alvi Muhammad Rouf,* Jawayria Najeeb, Sumaira Naeem, Bilal Siddique, Muhammad Faizan Nazar, Z.A. Alrowaili, Imed Boukhris, M.S. Al-Buriahi, Journal of Photochemistry & Photobiology, A: Chemistry 2024, 450, 115457(1-13). IF = 4.3. HJRS (W). https://doi.org/10.1016/j.jphotochem.2024.115457
4	An unprecedented route to achieve persistent 1H-azirine, Alvi Muhammad Rouf,* Jun Zhu,* Physical Chemistry Chemical Physics 2023, 25, 18, 12602–12606. IF = 3.945. HJRS (W). https://doi.org/10.1039/D2CP05915K
5	Theoretical Study on Reaction Mechanisms of Dinitrogen Activation and Coupling by Carbene-Stabilized Borylenes in Comparison with Intramolecular C-H Bond Activation, Feiying You, Jie Zeng, Alvi Muhammad Rouf, Shisheng Dong, Jun Zhu,* Chemistry – An Asian Journal 2022, 17, 22, e202200232. DOI: 10.1002/asia.202200232. IF = 4.839. HJRS (W). https://doi.org/10.1002/asia.202200232
6	Systematic Design of Frustrated Lewis Pair Containing Methyleneborane and Carbene for Dinitrogen Activation, Alvi Muhammad Rouf, Yuanyuan Huang, Shicheng Dong, Jun Zhu,* Inorganic Chemistry 2021, 60, 8, 5598-5606. IF = 5.436. HJRS (W). https://doi.org/10.1021/acs.inorgchem.0c03520
7	Screening Borane Species for Dinitrogen Activation, Alvi Muhammad Rouf, Chenshu Dai, Shicheng Dong, Jun Zhu,* Inorganic Chemistry 2020, 59, 16, 11770-11781. IF = 5.436. HJRS (W). https://doi.org/10.1021/acs.inorgchem.0c01754
8	Theoretical Study on the Stability and Aromaticity in Silapentafulvenes towards Triplet Ground State Species, Jiashun Wu, Alvi Muhammad Rouf, Yuanyuan Huang, Danling Zhuang, Jun Zhu,* Physical Chemistry Chemical Physics 2020, 22, 8, 4668-4676. IF = 3.945. HJRS (W). https://doi.org/10.1039/C9CP06506G
9	Dinitrogen Activation by Tricoordinated Boron Species: A Systematic Design, Alvi Muhammad Rouf, Chenshu Dai, Fangzhou Xu, Jun Zhu,* Advanced Theory and Simulations 2020, 3, 3, 1900205(1-7). IF = 4.105. HJRS (W). https://doi.org/10.1002/adts.201900205
10	Chalcogenborines and Derivatives: Probing the Origin of Relative Thermodynamic Stabilities, Alvi Muhammad Rouf,* Sajid Iqbal, Anam Ejaz ChemistrySelect 2020, 5, 1, 83–90. IF = 2.307. HJRS (X). https://doi.org/10.1002/slct.201903867
11	Probing the Aromaticity and Stability of Metallatricycles by DFT Calculations: Towards Clar Structure in Organometallic Chemistry, Lu Lin, Qin Zhu, Alvi Muhammad Rouf, Jun Zhu,* Organometallics 2020, 39, 1, 80–86. IF = 3.837. HJRS (W). https://doi.org/10.1002/asia.201901415
12	Aromaticity-promoted CO2 Capture by P/N-Based Frustrated Lewis Pairs: A Theoretical Study, Danling Zhuang, Alvi Muhammad Rouf, Yuanyuan Li, Chenshu Dai, Jun Zhu,* Chemistry – An Asian Journal 2020, 15, 2, 266–272. IF = 4.839. HJRS (W). https://doi.org/10.1002/asia.201901415
13	Reaction Mechanisms on Unusual 1,2-Migrations of N-Heterocyclic Carbene-Ligated Transition Metal Complexes, Qin Zhu, Lu Lin, Alvi Muhammad Rouf, Jun Zhu,* Chemistry – An Asian Journal 2019, 14, 19, 3313–3319. IF = 4.839. HJRS (W). https://doi.org/10.1002/asia.201900895
14	Probing a General Rule Towards Thermodynamic Stabilities of Mono BN-doped Lower Polyenes, Alvi Muhammad Rouf, Jingjing Wu, Jun Zhu,* Chemistry – An Asian Journal 2017, 12, 5, 605–614. IF = 4.839. HJRS (W). https://doi.org/10.1002/asia.201601753
15	Structure, stability and aromaticity of 2,4,6,1,3,5-trisilatriphosphabenzene versus 2,4,6-trisilatriazine: A quantum chemical approach, Alvi Muhammad Rouf,* Muhammad Imran Abdullah, Munawar Ali Munawar, Sajid Iqbal, Azeem Intisar, Computational and Theoretical Chemistry 2015, 1065, 00, 18–26. IF = 2.292. HJRS (X). https://doi.org/10.1016/j.comptc.2015.04.008
16	A New Class of Molecular Conductance Switches Based on the [1,3]-Silyl Migration from Silanes to Silenes, Henrik Löfås, Andreas Orthaber, Burkhard O. Jahn, Alvi M. Rouf, Anton Grigoriev,* Sasha Ott, Rajeeve Ahuja, Henrik Ottosson,* Journal of Physical Chemistry C 2013, 117, 21, 10909–10918. IF = 4.177. HJRS (W). https://doi.org/10.1021/jp400062y
17	Computational Investigation of Brook-type Silabenzenes and Their Possible Formation through [1,3]-SiO Silyl Shifts, Alvi Muhammad Rouf, Burkhard O. Jahn, Henrik Ottosson,* Organometallics 2013, 32, 1, 16–28. IF = 3.837. HJRS (W). https://doi.org/10.1021/om300023s
18	Silaphenolates and Silaphenylthiolates: Two Unexplored Unsaturated Silicon Compound Classes Influenced by Aromaticity, Alvi Muhammad Rouf, Henrik Ottosson,* Molecules 2012, 17, 1, 369–389. IF = 4.927. HJRS (W). https://doi.org/10.3390/molecules17010369