E-LIB Suche - Ergebnisse für: Salahub, D.R.

1

Perovskenes: two-dimensional perovskite-type monolayer mate..:

Naseri, Mosayeb ; Amirian, Shirin ; Faraji, Mehrdad...
Physical Chemistry Chemical Physics. 26 (2024) 2 - p. 946-957 , 2024

Link: https://doi.org/10.1039/..

2

Quantum Machine Learning in Materials Prediction: A Case St..:

Naseri, Mosayeb ; Gusarov, Sergey ; Salahub, D. R.
The Journal of Physical Chemistry Letters. 14 (2023) 31 - p. 6940-6947 , 2023

Link: https://doi.org/10.1021/..

3

Ni on the CeO2(110) and (100) surfaces: adsorption vs. subs..:

Li, W. Q. ; Goverapet Srinivasan, S. ; Salahub, D. R..
Physical Chemistry Chemical Physics. 18 (2016) 16 - p. 11139-11149 , 2016

Link: https://doi.org/10.1039/..

4

Direct Hydrogenation of Carbon Dioxide by an Artificial Red..:

Piazzetta, P. ; Marino, T. ; Russo, N..
ACS Catalysis. 5 (2015) 9 - p. 5397-5409 , 2015

Link: https://doi.org/10.1021/..

5

Contribution of high-energy conformations to NMR chemical s..:

Goursot, A. ; Mineva, T. ; Vásquez-Pérez, J. M....
Phys. Chem. Chem. Phys.. 15 (2013) 3 - p. 860-867 , 2013

Link: https://doi.org/10.1039/..

6

Structure, Dynamics, and Energetics of Lysobisphosphatidic ..:

Goursot, A. ; Mineva, T. ; Bissig, C...
The Journal of Physical Chemistry B. 114 (2010) 47 - p. 15712-15720 , 2010

Link: https://doi.org/10.1021/..

7

Recent applications of the SCF-Xα-SW method to some inorgan..:

Messmer, R. P. ; Salahub, D. R.
International Journal of Quantum Chemistry. 10 (2009) S10 - p. 183-191 , 2009

Link: https://doi.org/10.1002/..

8

Density Functional Theory-Based Conformational Analysis of ..:

Krishnamurty, S. ; Stefanov, M. ; Mineva, T....
The Journal of Physical Chemistry B. 112 (2008) 42 - p. 13433-13442 , 2008

Link: https://doi.org/10.1021/..

9

Dissociation, solvation, and dynamics of HBr in small water..:

Goursot, A. ; Fischer, G. ; Lovallo, C. C..
Theoretical Chemistry Accounts. 114 (2005) 1-3 - p. 115-123 , 2005

Link: https://doi.org/10.1007/..

10

Applied density functional theory and the deMon codes 1964–..:

, In: Theory and Applications of Computational Chemistry,

Salahub, D.R. ; Goursot, A. ; Weber, J... - p. 1079-1097 , 2005

Link: https://doi.org/10.1016/..

11

A density functional study of the hydrogen‐bond network wit..:

Sirois, S. ; Proynov, E. I. ; Truchon, J.‐F...
Journal of Computational Chemistry. 24 (2003) 9 - p. 1110-1119 , 2003

Link: https://doi.org/10.1002/..

12

Changes of local electronic structure of perfect (VO)2P2O7(..:

Haras, A. ; Duarte, H.A. ; Salahub, D.R..
Surface Science. 513 (2002) 2 - p. 367-380 , 2002

Link: https://doi.org/10.1016/..

13

Electronic properties of the VO2(011) surface: density func..:

Haras, A ; Witko, M ; Salahub, D.R..
Surface Science. 491 (2001) 1-2 - p. 77-87 , 2001

Link: https://doi.org/10.1016/..

14

Excitation processes in alkali-cationized esters: a molecul..:

Vedernikova, I. ; Claeysa, M. ; Salahub, D.R..
International Journal of Mass Spectrometry. 210-211 (2001) - p. 21-30 , 2001

Link: https://doi.org/10.1016/..

15

Time-dependent density-functional theory investigation of e..:

Guan, J. ; Casida, M.E. ; Salahub, D.R.
Journal of Molecular Structure: THEOCHEM. 527 (2000) 1-3 - p. 229-244 , 2000

Link: https://doi.org/10.1016/..