검색결과 : 17건
| No. | Article |
|---|---|
| 1 |
Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn-Sham Density Functional Theory Gonzalez MM, Xavier FGD, Li J, Montero-Cabrera LA, de la Vega JMG, Varandas AJC Journal of Physical Chemistry A, 124(1), 126, 2020 |
| 2 |
Theoretical Study on the Mechanism of the Thermal Retro-Cycloaddition of Isoxazolinofullerenes Morera-Boado C, Gonzalez MM, Miranda-Quintana RA, Suarez M, Martinez-Alvarez R, Martin N, de la Vega JMG Journal of Physical Chemistry A, 120(44), 8830, 2016 |
| 3 |
Understanding the Structure and Properties of Cholinium Amino Acid Based Ionic Liquids del Olmo L, Lage-Estebanez I, Lopez R, de la Vega JMG Journal of Physical Chemistry B, 120(39), 10327, 2016 |
| 4 |
The absorption spectrum of C-60 in n-hexane solution revisited: Fitted experiment and TDDFT/PCM calculations Menendez-Proupin E, Delgado A, Montero-Alejo AL, de la Vega JMG Chemical Physics Letters, 593, 72, 2014 |
| 5 |
Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-State ClO2 Teixeira OBM, Mota VC, de la Vega JMG, Varandas AJC Journal of Physical Chemistry A, 118(26), 4851, 2014 |
| 6 |
Dynamics of the O plus CIO Reaction: Reactive and Vibrational Relaxation Processes Teixeira OBM, Caridade PJSB, Mota VC, de la Vega JMG, Varandas AJC Journal of Physical Chemistry A, 118(51), 12120, 2014 |
| 7 |
Coulomb and Exchange contributions to electronic excitations of benzene aggregates Montero-Alejo AL, Fuentes ME, Montero LA, de la Vega JMG Chemical Physics Letters, 502(4-6), 271, 2011 |
| 8 |
Theoretical Study of Imidazole center dot center dot center dot NO Complexes Crespo-Otero R, Bravo-Rodriguez K, Suardiaz R, Montero LA, de la Vega JMG Journal of Physical Chemistry A, 113(52), 14595, 2009 |
| 9 |
Molecular structure of chloro-dodecafluorosubphthalocyanato boron(III) by gas-phase electron diffraction and quantum chemical calculations Samdal S, Volden HV, Ferro VR, de la Vega JMG, Gonzalez-Rodriguez D, Torres T Journal of Physical Chemistry A, 111(20), 4542, 2007 |
| 10 |
Effects of the 3-and 4-methoxy and acetamide substituents and solvent environment on the electronic properties of n-substituted 1,8-naphthalimide derivatives Coronado JLG, Martin E, Montero LA, Fierro JLG, de la Vega JMG Journal of Physical Chemistry A, 111(39), 9724, 2007 |