Search

Now showing items 1-24 of 878

1 2 | … 37

Ionic liquids as reaction media in catalytic oxidations with manganese and iron pyridyl triazacyclononane complexes

2014 Article

Lentini, Sara Galloni, Pierluca Garcia Bosch, Isaac Costas Salgueiro, Miquel et al.

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

2005 Article

Voityuk, Alexander A.

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

1996 Article

Solà i Puig, Miquel Mestres i López, Jordi Carbó-Dorca, Ramon Duran i Portas, Miquel

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

2002 Article

Salvador Sedano, Pedro Duran i Portas, Miquel Fradera i Llinàs, Xavier

Selected configuration interaction with truncation energy error and application to the Ne atom

2006 Article

Bunge, Carlos F.

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

1993 Article

Martí, Josep Bishop, David M.

Estimates of electronic coupling for excess electron transfer in DNA

2005 Article

Voityuk, Alexander A.

Ramon Carbó i la semblança molecular quàntica

1994 Article

Miró i Ametller, Joan Vázquez Ramió, Eva

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

1997 Article

Fradera i Llinàs, Xavier Duran i Portas, Miquel Mestres i López, Jordi

The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

1999 Article

Salvador Sedano, Pedro Duran i Portas, Miquel

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

1998 Article

Bishop, David M. Luis Luis, Josep Maria Kirtman, Bernard

Effect of basis set superposition error on the electron density of molecular complexes

2000 Article

Salvador Sedano, Pedro Fradera i Llinàs, Xavier Duran i Portas, Miquel

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

2002 Article

Torrent Sucarrat, Miquel Solà i Puig, Miquel Duran i Portas, Miquel Luis Luis, Josep Maria et al.

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

2008 Article

Lasorne, Benjamin Sicilia, Fabrizio Bearpark, Michael J. Robb, Michael A. et al.

Relacions estructura-propietat per un conjunt d'hidrocarburs a partir de nous descriptors tridimensionals derivats de la semblança molecular quàntica

1996 Article

Besalú i Llorà, Emili Lobato, Miquel Carbó-Dorca, Ramon

Quantum similarity topological indices definition, analysis and comparison with classical molecular topological indices

1995 Article

Besalú i Llorà, Emili Carbó-Dorca, Ramon

Espais Euclidians Finits de dur metall

2002 Article

Carbó-Dorca, Ramon

The curvature of the conical intersection seam: an approximate second-order analysis

2004 Article

Paterson, Martin J. Bearpark, Michael J. Robb, Michael A. Blancafort San José, Lluís

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene

2010 Article

Zaleśny, Robert Bulik, Ireneusz W. Bartkowiak, Wojciech Luis Luis, Josep Maria et al.

Theoretical study of the second-order vibrational Stark effect

2000 Article

Martí, Josep Luis Luis, Josep Maria Duran i Portas, Miquel

Density functional energy decomposition into one- and two-atom contributions

2005 Article

Vyboishchikov, Sergei F. Salvador Sedano, Pedro Duran i Portas, Miquel

L'ensenyança de les matemàtiques i les ciències segons Baldiri Reixac

1999 Article

Miró i Ametller, Joan

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

2002 Article

Torrent Sucarrat, Miquel Luis Luis, Josep Maria Duran i Portas, Miquel Solà i Puig, Miquel

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

2003 Article

Salvador Sedano, Pedro Szczȩśniak, Malgorzata M.

Now showing items 1-24 of 878

1 2 | … 37

DUGiDocs

Search

Author

Subject

Date Issued

Type

Language (ISO)

Access conditions

Funding Programme

Project Acronym

Ionic liquids as reaction media in catalytic oxidations with manganese and iron pyridyl triazacyclononane complexes

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

Selected configuration interaction with truncation energy error and application to the Ne atom

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

Estimates of electronic coupling for excess electron transfer in DNA

Ramon Carbó i la semblança molecular quàntica

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

Effect of basis set superposition error on the electron density of molecular complexes

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

Relacions estructura-propietat per un conjunt d'hidrocarburs a partir de nous descriptors tridimensionals derivats de la semblança molecular quàntica

Quantum similarity topological indices definition, analysis and comparison with classical molecular topological indices

Espais Euclidians Finits de dur metall

The curvature of the conical intersection seam: an approximate second-order analysis

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene

Theoretical study of the second-order vibrational Stark effect

Density functional energy decomposition into one- and two-atom contributions

L'ensenyança de les matemàtiques i les ciències segons Baldiri Reixac

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)