검색결과 : 8건
| No. | Article |
|---|---|
| 1 |
COMPUTATIONAL MATERIALS SCIENCE Text mining facilitates materials discovery Isayev O Nature, 571(7763), 42, 2019 |
| 2 |
Machine learning for molecular and materials science Butler KT, Davies DW, Cartwright H, Isayev O, Walsh A Nature, 559(7715), 547, 2018 |
| 3 |
Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk Ghosh D, Isayev O, Slipchenko LV, Krylov AI Journal of Physical Chemistry A, 115(23), 6028, 2011 |
| 4 |
Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes Isayev O, Furmanchuk A, Gorb L, Leszczynski J Chemical Physics Letters, 451(1-3), 147, 2008 |
| 5 |
Ab initio molecular dynamics study on the initial chemical events in nitramines: Thermal decomposition of CL-20 Isayev O, Gorb L, Qasim M, Leszczynski J Journal of Physical Chemistry B, 112(35), 11005, 2008 |
| 6 |
Electronic structure and bonding of {Fe(PhNO2)}(6) complexes: A density functional theory study Isayev O, Gorb L, Zilberberg I, Leszczynski J Journal of Physical Chemistry A, 111(18), 3571, 2007 |
| 7 |
Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study Isayev O, Furmanchuk A, Shishkin OV, Gorb L, Leszczynski J Journal of Physical Chemistry B, 111(13), 3476, 2007 |
| 8 |
Modeling the gas-phase reduction of nitrobenzene to nitrosobenzene by iron monoxide: A density functional theory study Zilberberg I, Ilchenko M, Isayev O, Gorb L, Leszczynski J Journal of Physical Chemistry A, 108(22), 4878, 2004 |