Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 2

Results: 14

Scanning tunneling microscopy and density functional theory combined studies of rutile TiO2(1 1 0) surface chemistry: Watch surface processes at the atomic scale.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 89, doi. 10.1002/qua.24281

By:

Zhang, WENhua;
Li, ZhENyu;
Wang, Bing;
Yang, Jinlong

Publication type:

Article

Rung 3.5 density functionals: Another step on Jacob's ladder.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 83, doi. 10.1002/qua.24256

By:

Janesko, BENjamin G.

Publication type:

Article

Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 125, doi. 10.1002/qua.24296

By:

Hatakeyama, Makoto;
Mashiko, Takako;
Hazama, Hisanao;
Awazu, Kunio;
Tachikawa, Masanori

Publication type:

Article

Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 155, doi. 10.1002/qua.24321

By:

Delle Site, Luigi;
Ghiringhelli, Luca M.;
Ceperley, David M.

Publication type:

Article

Inside Cover, Volume 113, Issue 2.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. iii, doi. 10.1002/qua.24372
Publication type:: Article

Investigation on the dissolution of Mn ions from LiMn2O4 cathode in the application of lithium ion batteries: First principle molecular orbital method.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 148, doi. 10.1002/qua.24314

By:

Kim, Yongseon;
Lim, Jaehyuk;
Kang, Shinhoo

Publication type:

Article

Nonsingular constraints in time-dependent variational principle for parametrized wave functions.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 161, doi. 10.1002/qua.24325

By:

Ohta, Katsuhisa

Publication type:

Article

DFT in a nutshell.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 96, doi. 10.1002/qua.24259

By:

Burke, Kieron;
Wagner, Lucas O.

Publication type:

Article

Time dependent wave packet treatment of 2Π gN2− and 3Σ−NO− shape resonances using two-dimensional surfaces for electron-N2 and NO interactions

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 130, doi. 10.1002/qua.24299

By:

Shandilya, Bhavesh K.;
Sarma, ManabENdra;
Adhikari, Satrajit;
Mishra, Manoj K.

Publication type:

Article

Cover Image, Volume 113, Issue 2.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. i, doi. 10.1002/qua.24371
Publication type:: Article

Crystal structures and thermodynamic investigations of NaSc(BH4)4 from first-principles calculations.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 119, doi. 10.1002/qua.24210

By:

Kim, Ki Chul

Publication type:

Article

Bond formation in diatomic transition metal hydrides: Insights from the analysis of domain-averaged fermi holes.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 102, doi. 10.1002/qua.24172

By:

Cooper, David L.;
Ponec, Robert

Publication type:

Article

Exploring new species on the [H, S, Se, Cl] potential energy surface.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 112, doi. 10.1002/qua.24191

By:

Hermoso, Willian;
Jaufeerally, Naziah B.;
Ramasami, Ponnadurai;
Ornellas, Fernando R.

Publication type:

Article

Current-density functional study of the HeH+ molecular ion under a strong ultrashort magnetic field.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 2, p. 139, doi. 10.1002/qua.24305

By:

Vikas

Publication type:

Article

Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 2

Scanning tunneling microscopy and density functional theory combined studies of rutile TiO<sub>2</sub>(1 1 0) surface chemistry: Watch surface processes at the atomic scale.

Rung 3.5 density functionals: Another step on Jacob's ladder.

Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules.

Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo.

Inside Cover, Volume 113, Issue 2.

Investigation on the dissolution of Mn ions from LiMn<sub>2</sub>O<sub>4</sub> cathode in the application of lithium ion batteries: First principle molecular orbital method.

Nonsingular constraints in time-dependent variational principle for parametrized wave functions.

DFT in a nutshell.

Time dependent wave packet treatment of <sup>2</sup>Π<sub> g</sub>N<sub>2</sub><sup>−</sup> and <sup>3</sup>Σ<sup>−</sup>NO<sup>−</sup> shape resonances using two-dimensional surfaces for electron-N<sub>2</sub> and NO interactions

Cover Image, Volume 113, Issue 2.

Crystal structures and thermodynamic investigations of NaSc(BH<sub>4</sub>)<sub>4</sub> from first-principles calculations.

Bond formation in diatomic transition metal hydrides: Insights from the analysis of domain-averaged fermi holes.

Exploring new species on the [H, S, Se, Cl] potential energy surface.

Current-density functional study of the HeH<sup>+</sup> molecular ion under a strong ultrashort magnetic field.