José Sánchez-Marín

发表

Multistate active spaces from local CAS‐SCF molecular orbitals: The photodissociation of HFCO as an example

Daniel Maynau, J. M. Junquera-Hernández, José-Vicente Pitarch Ruiz, 2005, J. Comput. Chem..

Vectorized ‘‘TOPO’’ Program for the Theoretical Simulation of Molecular Shape

Francisco Torrens, José Sánchez-Marín, Enrique Ortí, 1991 .

Reducing CAS‐SDCI space. Using selected spaces in configuration interaction calculations in an efficient way

Daniel Maynau, José-Vicente Pitarch Ruiz, José Sánchez-Marín, 2002, J. Comput. Chem..

The problem of interoperability: A common data format for quantum chemistry codes

Attila Tajti, Celestino Angeli, Stefano Evangelisti, 2007 .

Vertical spectrum of the C2H 2+ system. An open shell (SC)2‐CAS‐SDCI study

Daniel Maynau, José-Vicente Pitarch Ruiz, José Sánchez-Marín, 2003, J. Comput. Chem..

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Kim K. Baldridge, Sergio Rampino, Attila Tajti, 2014, J. Comput. Chem..

Are most of the stationary points in a molecular association minima? Application of Fraga's potential to benzene–benzene

Francisco Torrens, José Sánchez-Marín, Mercedes Rubio, 1993, J. Comput. Chem..

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

José-Vicente Pitarch Ruiz, José Sánchez-Marín, A. M. Velasco, 2008, J. Comput. Chem..

Nitrogen Gas on Graphene: Pairwise Interaction Potentials

Noelia Faginas Lago, José Sánchez-Marín, Inmaculada García Cuesta, 2018, ICCSA.

FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

Attila Tajti, Celestino Angeli, Andrew Emerson, 2007, J. Chem. Inf. Model..

The role of different types of acid site in the cracking of alkanes on zeolite catalysts

Avelino Corma, José Sánchez-Marín, Josep Planelles, 1985 .

Electron delocalization in mixed-valence Keggin polyoxometalates. Ab initio calculation of the local effective transfer integrals and its consequences on the spin coupling.

Eugenio Coronado, Alejandro Gaita-Ariño, José Sánchez-Marín, 2002, Journal of the American Chemical Society.

Universal model for the calculation of all organic solvent–water partition coefficients

Francisco Torrens, José Sánchez-Marín, Ignacio Nebot-Gil, 1998 .

Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A

Francisco Torrens, José Sánchez-Marín, Ignacio Nebot-Gil, 1999 .

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

José Sánchez-Marín, Inmaculada García Cuesta, Noelia Faginas-Lago, 2014 .

Interacting induced dipoles polarization model for molecular polarizabilities. Reference molecules, amino acids and model peptides

Francisco Torrens, José Sánchez-Marín, Ignacio Nebot-Gil, 1999 .

Elementary presentation of self‐consistent intermediate Hamiltonians and proposal of two totally dressed singles and doubles configuration interaction methods

Jean-Paul Malrieu, José Sánchez-Marín, Ignacio Nebot-Gil, 1994 .

The open shell single reference size-consistent self-consistent singles and doubles configuration interaction method: Application to ionization potentials

Daniel Maynau, José Sánchez-Marín, J. Sánchez-Marín, 2000 .

Interacting induced dipoles polarization model for molecular polarizabilities: application to benzothiazole (A)-benzobisthiazole (B) oligomers AB13A

Francisco Torrens, José Sánchez-Marín, Ignacio Nebot-Gil, 1998 .