Yeoh, K. H. and Chang, Robin Yee Hui and Chew, K.-H. and Jiang, J. and Yoon, Tiem Leong and Ong, Duu Sheng and Goh, B. T. (2024) Computational Screening of a Single-Atom Catalyst Supported by Monolayer Nb2S2C for Oxygen Reduction Reaction. Langmuir. ISSN 0743-7463

Low, Lay Chen and Chang, Robin Yee Hui and Yong, Yik Seng and Lim, Thong Leng and Yoon, Tiem Leong and Lim, Kian Ming (2023) New Phase Of Lead Chalcogenide Alloy: Ternary Alloy PbSrSe2 For Future Thermoelectric Application. In: 1st FET PG Engineering Colloquium Proceedings 2023, 16 June - 15 July 2023, Multimedia University, Malaysia. (Submitted)

Yong, Yik Seng and Chang, Yee Hui Robin and Low, Lay Chen and Lim, Thong Leng and Yoon, Tiem Leong (2022) Pressure-Induced Enhancement of Mechanical Performance in Zr-B System. In: 2nd FET PG Engineering Colloquium Proceedings 2022, 1-15 December 2022, Multimedia University, Malaysia. (Unpublished)

Zuntu Abdullahi, Yusuf and Yoon, Tiem Leong and Lim, Thong Leng (2022) Adsorption and decomposition of H2S on C2N sheet with embedded manganese atom: First-principles calculations. Chemical Physics, 555. p. 111443. ISSN 0301-0104

Low, Lay Chen and Chang, Yee Hui Robin and Yong, Yik Seng and Lim, Thong Leng and Yoon, Tiem Leong and Lim, Kian Ming (2022) New phase of lead chalcogenide alloy: Ternary alloy PbSrSe2 for future thermoelectric application. Materialia, 23. p. 101443. ISSN 2589-1529

Yong, Yik Seng and Chang, Yee Hui Robin and Low, Lay Chen and Lim, Thong Leng and Yoon, Tiem Leong (2022) Pressure‐induced enhancement of mechanical performance in ZrC system. International Journal of Quantum Chemistry. ISSN 0020-7608

Yeoh, Keat Hoe and Chew, K. -H. and Chang, Robin Yee Hui and Yoon, Tiem Leong and Ong, Duu Sheng (2022) The effect of vacancy defects on the electromechanical properties of monolayer NiTe2 from first principles calculations. Physical Chemistry Chemical Physics, 24 (48). pp. 29952-29960. ISSN 1463-9076

Chang, Robin Yee Hui and Yoon, Tiem Leong and Yeoh, Keat Hoe and Lim, Thong Leng (2021) Integrated SnSSe bulk and monolayer as industrial waste heat thermoelectric materials. International Journal of Energy Research, 13 (21). p. 1. ISSN 0363-907X

Yeoh, Keat Hoe and Chew, Khian Hooi and Yoon, Tiem Leong and Ong, Duu Sheng and Rusi, Rusi (2021) Electronics and magnetic properties of p-block elements doped 2D buckled gallium nitride MgAN (M = Al, Si, P and S): A first-principles study. AIP Conference Proceedings, 2332 (1). ISSN 1551-7616

Low, Lay Chen and Lim, Thong Leng and Yoon, Tiem Leong (2021) Computational Simulation of Lead Chalcogenide Alloys. In: 2nd FET PG Engineering Colloquium Proceedings 2021, 1-15 Dec. 2021, Online Conference. (Unpublished)

Yong, Yik Seng and Chang, Robin Yee Hui and Low, Lay Chen and Lim, Thong Leng and Yoon, Tiem Leong (2021) Improved Mechanical Behaviour of ZrC via Compression. In: 2nd FET PG Engineering Colloquium Proceedings 2021, 1-15 Dec. 2021, Online Conference. (Unpublished)

Chang, Yee Hui Robin and Yoon, Tiem Leong and Yeoh, Keat Hoe and Lim, Thong Leng and Yong, Yik Seng (2021) Mechanical and optical properties of polymeric nitrogen achieved by compression: DFT study. Materialia, 20. p. 101206. ISSN 2589-1529

Yeoh, Keat Hoe and Chew, Khian Hooi and Yoon, Tiem Leong and Chang, Robin Yee Hui and Ong, Duu Sheng (2021) A first-principles study of two-dimensional NbSe2H/g-ZnO van der Waals heterostructures as a water splitting photocatalyst. Physical Chemistry Chemical Physics, 23 (42). pp. 24222-24232. ISSN 1463-9076

Ong, Duu Sheng and Yeoh, Keat Hoe and Chew, Kok Heng and Yoon, Tiem Leong and Taleyarkhan, Rusi and Chang, Y. H. R. (2020) Metal to semiconductor transition of two-dimensional NbSe2 through hydrogen adsorption: A first-principles study. Journal of Applied Physics, 128 (10). ISSN 1089-7550

Chang, Yee Hui Robin and Yoon, Tiem Leong and Lim, Thong Leng and Koh, Pin Wai and Goh, Eong Sheng (2020) Effects of oxygen variation on the improved structural stability, electronic and optical properties of ZnTeO compounds. Journal of Physics: Condensed Matter, 32 (22). ISSN 0953-8984, 1361-648X

Koh, Pin Wai and Yoon, Tiem Leong and Lim, Thong Leng and Goh, Eong Sheng and Chang, Yee Hui Robin (2020) Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach. International Journal of Quantum Chemistry, 120 (2). pp. 1-12. ISSN 0020-7608

Koh, Pin Wai and Yoon, Tiem Leong and Lim, Thong Leng and Chang, Robin Yee Hui and Goh, Eong Sheng (2020) Generation of ground‐state structures and electronic properties of ternary Al x Ti y Ni z clusters ( x + y + z = 6) with a two‐stage density functional theory global search approach. International Journal of Quantum Chemistry, 120 (2). pp. 1-34. ISSN 0020-7608

Lim, Thong Leng and Tuh, Moi Hua and Chang, Yee Hui Robin and Yoon, Tiem Leong (2020) Magnetic resonance imaging (MRI) compatible ZrX (X = Hf, Mo and Ru) alloys with enhanced mechanical properties as alternative biomedical applications. Scripta Materialia, 178. pp. 82-85. ISSN 1359-6462

Yeoh, K. H. and Chew, Khian Hooi and Yoon, Tiem Leong and Ong, Duu Sheng and Rusi, Rusi (2020) Strain-tunable electronic and magnetic properties of two-dimensional gallium nitride with vacancy defects. Journal of Applied Physics, 127 (1). ISSN 0021-8979

Lim, Thong Leng and Yoon, Tiem Leong and Abdullahi, Yusuf Zuntu (2019) Biogas detection on carbon nitride sheet with embedded Mn atom: dispersion-corrected density functional theory. Materials Research Express, 6 (6). ISSN 2053-1591

Ong, Duu Sheng and Lim, Thong Leng and Rusi, Rusi and Yoon, Tiem Leong and Yeoh, Keat Hoe (2019) Monolayer GaN functionalized with alkali metal and alkaline earth metal atoms: A first-principles study. Superlattices and Microstructures, 130. pp. 428-436. ISSN 0749-6036

Lim, Thong Leng and Chang, Robin Yee Hui and Yoon, Tiem Leong and Koh, Pin Wai (2019) The generation of ground‐state structures and electronic properties of ternary Alk Til Nim clusters (k  + l  + m  = 4) from a two‐stage density functional theory global searching approach. International Journal of Quantum Chemistry, 119 (10). e25884. ISSN 0020-7608

Lim, Thong Leng and Koh, Pin Wai and Yoon, Tiem Leong and Chang, Yee Hui Robin (2019) The generation of ground-state structures and electronic properties of ternary AlkTilNim clusters (k + l + m = 4) from a two-stage density functional theory global searching approach. International Journal of Quantum Chemistry, 119 (10). ISSN 0020-7608

Lim, Thong Leng and Chang, Yee Hui Robin and Yoon, Tiem Leong and Koh, Pin Wai and Tuh, Moi Hua (2019) Frequency dependent linear and nonlinear optical properties of compositionally tuned inorganic CsSnX (X = Br, I) composites. Journal of Alloys and Compounds, 779. pp. 497-504. ISSN 0925-8388

Lim, Thong Leng and Yoon, Tiem Leong and Lian, M. H. (2019) DFTB parameterization and its application for the global minimum search of the small boron-carbon clusters. Chemical Physics Letters, 716. pp. 207-210. ISSN 0009-2614

Yeoh, Keat Hoe and Yoon, Tiem Leong and Rusi, Rusi and Ong, Duu Sheng and Lim, Thong Leng (2019) Corrigendum to “First-principles studies on the superconductivity of aluminene” [Appl. Surf. Sci. 445 (2018) 161–166]. Applied Surface Science, 463. pp. 1168-1169. ISSN 0169-4332

Yeoh, K. H. and Chew, Khian Hooi and Chu, Y. Z. and Yoon, Tiem Leong and Rusi, Rusi and Ong, Duu Sheng (2019) First-principles study of monolayer Be2C as an anode material for lithium-ion batteries. Journal of Applied Physics, 126 (12). p. 125302. ISSN 0021-8979

Yeoh, Keat Hoe and Yoon, Tiem Leong and Rusi, Rusi and Ong, Duu Sheng and Lim, Thong Leng (2019) Halogenated monolayer SnS: a first-principles studies. In: 2019 the 3rd International Conference on Materials Engineering and Nano Sciences (ICMENS 2019), 26–28 March 2019, Hiroshima, Japan.

Abdullahi, Yusuf Zuntu and Yoon, Tiem Leong and Halim, Mohd Mahadi and Hashim, Md. Roslan and Lim, Thong Leng (2018) Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations. Philosophical Magazine, 98 (12). pp. 1114-1129. ISSN 1478-6435

Abdullahi, Yusuf Zuntu and Yoon, Tiem Leong and Halim, Mohd Mahadi and Hashim, Md. Roslan and Lim, Thong Leng (2018) First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom. Surface Science, 667. pp. 112-120. ISSN 0039-6028

Yeoh, Keat Hoe and Yoon, Tiem Leong and Rusi, Rusi and Ong, Duu Sheng and Lim, Thong Leng (2018) First-principles studies on the superconductivity of aluminene. Applied Surface Science, 445. pp. 161-166. ISSN 0169-4332

Yeoh, Keat Hoe and Yoon, Tiem Leong and Kumaresan, Hamsalekha A. and Chew, Khian Hooi and Ong, Duu Sheng and Lim, Thong Leng and Rusi, Rusi (2018) Functionalization of single-layer Pmma-CO by adatoms: A first-principles study of electronic, magnetic and structural properties. Journal of Physics and Chemistry of Solids, 123. pp. 294-299. ISSN 0022-3697

Min, Tjun Kit and Yoon, Tiem Leong and Lim, Thong Leng (2018) Molecular dynamics simulation of melting of silicene. Materials Research Express, 5 (6). 065054. ISSN 2053-1591

Chang, Yee Hui Robin and Yoon, Tiem Leong and Lim, Thong Leng and Tuh, Moi Hua (2017) High-pressure phases of AlxIn1-xN compounds: First principles calculations. Journal of Alloys and Compounds, 704. pp. 160-169. ISSN 0925-8388

Abdullahi, Yusuf Zuntu and Yoon, Tiem Leong and Mahadi, Mohd Halim and Hashim, Md. Roslan and Lim, Thong Leng (2017) Theoretical studies on mechanical and electronic properties of s-triazine sheet. Journal Philosophical Magazine, 97 (24). pp. 2077-2088. ISSN 1478-6435, eISSN: 1478-6443

Yeoh, Keat Hoe and Yoon, Tiem Leong and Ong, Duu Sheng and Lim, Thong Leng and Zuntu Abdullahi, Yusuf (2017) First-principles studies on the effects of halogen adsorption on monolayer antimony. Physical Chemistry Chemical Physics, 19 (37). pp. 25786-25795. ISSN 1463-9076

Ng, Wei Chun and Lim, Thong Leng and Yoon, Tiem Leong (2017) Investigation of Melting Dynamics of Hafnium Clusters. Journal of Chemical Information and Modeling, 57 (3). pp. 517-528. ISSN 1549-9596

Min, Tjun Kit and Yoon, Tiem Leong and Ling, Chuo Ann and Mahmud, Shahrom and Lim, Thong Leng and Saw, Kim Guan (2017) Molecular dynamics simulations and photoluminescence measurements of annealed ZnO surfaces. Physica E: Low-dimensional Systems and Nanostructures, 90. pp. 28-36. ISSN 1386-9477

Yen, Tsung Wen and Lim, Thong Leng and Yoon, Tiem Leong and Lai, S. K. (2017) Studying the varied shapes of gold clusters by an elegant optimization algorithm that hybridizes the density functional tight-binding theory and the density functional theory. Computer Physics Communications, 220. pp. 143-149. ISSN 0010-4655

Chang, Robin Yee Hui and Yoon, Tiem Leong and Lim, Thong Leng and Tuh, Moi Hua and Goh, Eong Sheng (2017) Thermoelectric and piezoelectric properties of the predicted AlxIn1−xN composites based on ab initio calculations. Physical Chemistry Chemical Physics, 19 (36). pp. 24613-24625. ISSN 1463-9076

Chang, Robin Yee Hui and Yoon, Tiem Leong and Lim, Thong Leng (2016) Ab initio computations of the linear and nonlinear optical properties of stable compounds in AlInN system. Current Applied Physics, 16 (10). pp. 1277-1283. ISSN 1567-1739

Chang, Robin Yee Hui and Yoon, Tiem Leong and Lim, Thong Leng and Rakitin, Maksim (2016) Thorough investigations of the structural and electronic properties of AlxIn1-xN ternary compound via ab initio computations. Journal of Alloys and Compounds, 682. pp. 338-344. ISSN 0925-8388

Abdullahi, Yusuf Zuntu and Yoon, Tiem Leong and Halim, Mohd Mahadi and Hashim, Md. Roslan and Lim, Thong Leng (2016) Mechanical and electronic properties of graphitic carbon nitride sheet: First-principles calculations. Solid State Communications, 248. pp. 144-150. ISSN 00381098

Lim, Thong Leng and Low, Lay Chen and Nazarov, Mihail and Yoon, Tiem Leong and Ahmad Fauzi, M. N. (2014) First-principles LDA+U calculations and luminescence study of YNbO4. Physica Scripta, 89 (9). ISSN 1402-4896

Lim, Thong Leng and Low, Lay Chen and Nazarov, Mihail and Yoon, Tiem Leong and Ahmad Fauzi, M. N. (2013) X-ray diffraction experiments, luminescence measurements and first-principles GGA + U calculations on YTaO4. Computational Materials Science, 77. pp. 13-18. ISSN 0927-0256

Lim, Thong Leng and Nazarov, Mihail and Yoon, Tiem Leong and Low, Lay Chen and Ahmad Fauzi, M.N. (2013) X-ray diffraction experiments, luminescence measurements and first-principles GGA+U calculations on YTaO4. Computational Materials Science, 77. pp. 13-18. ISSN 09270256