검색결과 : 6건
| No. | Article |
|---|---|
| 1 |
Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering Horsch MT, Niethammer C, Boccardo G, Carbone P, Chiacchiera S, Chiricotto M, Elliott JD, Lobaskin V, Neumann P, Schiffels P, Seaton MA, Todorov IT, Vrabec J, Cavalcanti WL Journal of Chemical and Engineering Data, 65(3), 1313, 2020 |
| 2 |
Advanced Potential Energy Surfaces for Molecular Simulation Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao YZ, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao YH, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T Journal of Physical Chemistry B, 120(37), 9811, 2016 |
| 3 |
A possible molecular mechanism for the pressure reversal of general anaesthetics: Aggregation of halothane in POPC bilayers at high pressure Tu KM, Matubayasi N, Liang KK, Todorov IT, Chan SL, Chau PL Chemical Physics Letters, 543, 148, 2012 |
| 4 |
Molecular dynamics simulation of oxide thin film growth: Importance of the inter-atomic interaction potential Georgieva V, Todorov IT, Bogaerts A Chemical Physics Letters, 485(4-6), 315, 2010 |
| 5 |
Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations Baguer N, Georgieva V, Calderin L, Todorov IT, Van Gils S, Bogaerts A Journal of Crystal Growth, 311(16), 4034, 2009 |
| 6 |
Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores Todorov IT, Allan NL, Purton JA, Dove MT, Smith W Journal of Materials Science, 42(6), 1920, 2007 |