| Ab initio modeling of structure and properties of single and mixed alkali silicate glasses K Baral, A Li, WY Ching The Journal of Physical Chemistry A 121 (40), 7697-7708, 2017 | 49 | 2017 |
| Electronic structures and physical properties of Na2O doped silicate glass K Baral, WY Ching Journal of Applied Physics 121 (24), 2017 | 35 | 2017 |
| Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si1−xGexO2 Glass (x = 0 to 1) K Baral, P Adhikari, WY Ching Journal of the American Ceramic Society 99 (11), 3677-3684, 2016 | 31 | 2016 |
| Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations S Hasan, K Baral, N Li, WY Ching Scientific reports 11 (1), 9921, 2021 | 26 | 2021 |
| First-principles calculations of thermoelectric transport properties of quaternary and ternary bulk chalcogenide crystals S Hasan, S San, K Baral, N Li, P Rulis, WY Ching Materials 15 (8), 2843, 2022 | 19 | 2022 |
| Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics K Baral, S San, R Sakidja, A Couet, K Sridharan, WY Ching ACS omega 6 (30), 19822-19835, 2021 | 19 | 2021 |
| Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction K Baral, A Li, WY Ching AIP Advances 9 (7), 2019 | 17 | 2019 |
| Main-chain polyoxometalate-containing donor–acceptor conjugated copolymers: synthesis, characterization, morphological studies and applications in single-component photovoltaic … Y Li, K Shetye, K Baral, L Jin, JD Oster, DM Zhu, Z Peng RSC advances 6 (36), 29909-29919, 2016 | 15 | 2016 |
| Ab initio study of hydrolysis effects in single and ion-exchanged alkali aluminosilicate glasses K Baral, A Li, WY Ching The Journal of Physical Chemistry B 124 (38), 8418-8433, 2020 | 14 | 2020 |
| Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties S Hasan, P Adhikari, K Baral, WY Ching AIP Advances 10 (7), 2020 | 14 | 2020 |
| Solvent effect on the structure and properties of RGD peptide (1FUV) at body temperature (310 K) using ab initio molecular dynamics K Baral, P Adhikari, B Jawad, R Podgornik, WY Ching Polymers 13 (19), 3434, 2021 | 12 | 2021 |
| Understanding the atomistic origin of hydration effects in single and mixed bulk alkali‐silicate glasses K Baral, A Li, WY Ching Journal of the American Ceramic Society 102 (1), 207-221, 2019 | 10 | 2019 |
| Interfacial interaction between suolunite crystal and silica binding peptide for novel bioinspired cement WY Ching, L Poudel, S San, K Baral ACS Combinatorial Science 21 (12), 794-804, 2019 | 9 | 2019 |
| Effects of Na/K–Cl Salts on Hydrolysis of Aluminosilicate Glass Using Ab Initio Molecular Dynamics K Baral, N Li, WY Ching The Journal of Physical Chemistry B 128 (10), 2569-2582, 2024 | | 2024 |
| Hydrolysis and Aqueous Corrosion of Silicate and Aluminosilicate Glasses via Ab Initio Molecular Dynamics Simulation K Baral University of Missouri-Kansas City, 2021 | | 2021 |
