| Theoretical study of a molecular resonant tunneling diode JM Seminario, AG Zacarias, JM Tour Journal of the American Chemical Society 122 (13), 3015-3020, 2000 | 548 | 2000 |
| Theoretical interpretation of conductivity measurements of a thiotolane sandwich. A molecular scale electronic controller JM Seminario, AG Zacarias, JM Tour Journal of the American Chemical Society 120 (16), 3970-3974, 1998 | 209 | 1998 |
| Molecular alligator clips for single molecule electronics. Studies of group 16 and isonitriles interfaced with Au contacts JM Seminario, AG Zacarias, JM Tour Journal of the American Chemical Society 121 (2), 411-416, 1999 | 189 | 1999 |
| Theoretical analysis of complementary molecular memory devices JM Seminario, AG Zacarias, PA Derosa The Journal of Physical Chemistry A 105 (5), 791-795, 2001 | 175 | 2001 |
| Analysis of a dinitro-based molecular device JM Seminario, AG Zacarias, PA Derosa The Journal of chemical physics 116 (4), 1671-1683, 2002 | 158 | 2002 |
| Vibrational spectra of nucleic acid bases and their Watson–Crick pair complexes R Santamaria, E Charro, A Zacarias, M Castro Journal of Computational Chemistry 20 (5), 511-530, 1999 | 138 | 1999 |
| Molecular current− voltage characteristics JM Seminario, AG Zacarias, JM Tour The Journal of Physical Chemistry A 103 (39), 7883-7887, 1999 | 112 | 1999 |
| Lowest energy states of small Pd clusters using density functional theory and standard ab initio methods. A route to understanding metallic nanoprobes AG Zacarias, M Castro, JM Tour, JM Seminario The Journal of Physical Chemistry A 103 (38), 7692-7700, 1999 | 73 | 1999 |
| Systematic study of the lowest energy states of Pd, Pd2, and Pd3 JM Seminario, AG Zacarías, M Castro International journal of quantum chemistry 61 (3), 515-523, 1997 | 58 | 1997 |
| Three-Dimensional Orientation of the Qy Electronic Transition Dipole Moment within the Chlorophyll a Molecule Determined by Femtosecond Polarization … M Linke, A Lauer, T von Haimberger, A Zacarias, K Heyne Journal of the American Chemical Society 130 (45), 14904-14905, 2008 | 49 | 2008 |
| Discontinuities of the chemical potential in reduced density matrix functional theory NN Lathiotakis, S Sharma, N Helbig, JK Dewhurst, MAL Marques, F Eich, ... Zeitschrift für Physikalische Chemie 224 (3-4), 467-480, 2010 | 43 | 2010 |
| A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems NN Lathiotakis, N Helbig, A Zacarias, EKU Gross The Journal of chemical physics 130 (6), 064109, 2009 | 39 | 2009 |
| Femtosecond polarization resolved spectroscopy: A tool for determination of the three-dimensional orientation of electronic transition dipole moments and identification of … M Theisen, M Linke, M Kerbs, H Fidder, MEA Madjet, A Zacarias, K Heyne The Journal of chemical physics 131 (12), 124511, 2009 | 25 | 2009 |
| Assignment of aluminum corroles absorption bands to electronic transitions by femtosecond polarization resolved Vis-pump IR-probe spectroscopy Y Yang, D Jones, T von Haimberger, M Linke, L Wagnert, A Berg, ... The Journal of Physical Chemistry A 116 (3), 1023-1029, 2012 | 24 | 2012 |
| Electronic transitions and heterogeneity of the bacteriophytochrome Pr absorption band: An angle balanced polarization resolved femtosecond VIS pump–IR probe study M Linke, Y Yang, B Zienicke, MAS Hammam, T von Haimberger, ... Biophysical journal 105 (8), 1756-1766, 2013 | 22 | 2013 |
| A density functional study of Fe(SINGLE BOND)N2, Fe(SINGLE BOND)N+2, and Fe(SINGLE BOND)N−2 A Zacarías, H Torrens, M Castro International journal of quantum chemistry 61 (3), 467-473, 1997 | 19 | 1997 |
| IR and NMR spectroscopic correlation of enterobactin by DFT M Moreno, A Zacarias, A Porzel, L Velasquez, G Gonzalez, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 198, 264-277, 2018 | 14 | 2018 |
| Application of Density Functional Theory to the Study and Design of Molecular Electronic Devices: The Metal-Molecule Interface PA Derosa, AG Zacarias, JM Seminario Reviews of Modern Quantum Chemistry: A Celebration of the Contributions of …, 2002 | 12 | 2002 |
| Determining the Three‐Dimensional Electronic Transition Dipole Moment Orientation: Influence of an Isomeric Mixture M Linke, M Theisen, T von Haimberger, MEA Madjet, A Zacarias, H Fidder, ... ChemPhysChem 11 (6), 1283-1288, 2010 | 11 | 2010 |
| REACTION ENERGETICS OF TETRAHEDRANE AND OTHER HYDROCARBONS: AB INITIO ANDDENSITY FUNCTIONAL TREATMENTS JM Seminario, P Politzer, HJ SOSCUM M, AG Zacarias, M Castro International journal of quantum chemistry 60 (7), 139-148, 1996 | 8 | 1996 |
