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Works matching IS 00207608 AND DT 2014 AND VI 114 AND IP 20

Results: 7

1

Theoretical p K<sub>a</sub> calculations with continuum model solvents, alternative protocols to thermodynamic cycles.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 20, p. 1350, doi. 10.1002/qua.24699

By:

Casasnovas, Rodrigo;
Ortega ‐ Castro, Joaquin;
Frau, Juan;
Donoso, Josefa;
Muñoz, Francisco

Publication type:

Article

2

Toward linear scaling: Locality of potential energy surface coupling in valence coordinates.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 20, p. 1401, doi. 10.1002/qua.24694

By:

Richter, Falk;
Carbonniere, Philippe;
Pouchan, Claude

Publication type:

Article

3

Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 20, p. 1327, doi. 10.1002/qua.24580

By:

Varandas, António J. C.

Publication type:

Article

4

Inside Cover, Volume 114, Issue 20.

Published in:: 2014
Publication type:: Other

5

Nuclear cusp conditions and their fulfillment in molecular calculations with SLATER basis sets.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 20, p. 1393, doi. 10.1002/qua.24657

By:

Fernández Rico, Jaime;
López, Rafael;
Ema, Ignacio;
Ramírez, Guillermo

Publication type:

Article

6

Cover Image, Volume 114, Issue 20.

Published in:: 2014
Publication type:: Other

7

Invariance of molecular response properties under a coordinate translation.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 20, p. 1364, doi. 10.1002/qua.24662

By:

Lazzeretti, Paolo

Publication type:

Article