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- D K Pant, R D Coalson, M I Hernández, J Campos-Martínez
- Applied optics
- 1999

A recently introduced optimal control theory method for optical waveguide design is applied to Y-branch waveguides and Mach-Zehnder modulators. The method simultaneously optimizes many parameters in a chosen design scheme; computational effort scales mildly with the number of parameters considered. Significant improvement in guiding efficiency relative to… (More)

- José Campos-Martínez, Rob D Coalson
- Applied optics
- 2003

Properties of the wide-angle equation (WAEQ), a nonparaxial scalar wave equation used to propagate light through media characterized by inhomogeneous refractive-index profiles, are studied. In particular, it is shown that the WAEQ is not equivalent to the more complicated but more fundamental Helmholtz equation (HEQ) when the index of refraction profile… (More)

- Massimiliano Bartolomei, Estela Carmona-Novillo, +4 authors Koichi Yamashita
- The journal of physical chemistry letters
- 2014

Graphynes are novel two-dimensional carbon-based materials that have been proposed as molecular filters, especially for water purification technologies. We carry out first-principles electronic structure calculations at the MP2C level of theory to assess the interaction between water and graphyne, graphdiyne, and graphtriyne pores. The computed penetration… (More)

- Ramón Hernández-Lamoneda, Massimiliano Bartolomei, Marta I Hernández, José Campos-Martínez, Fabrice Dayou
- The journal of physical chemistry. A
- 2005

Accurate intermolecular potentials for the lowest three multiplet states of O2-O2 dimer have been produced on the basis of ab initio calculations. The quintet potential was taken from previous highly correlated CCSD(T) calculations. In this work, we perform MRCI calculations, with large basis sets including bond functions, of the singlet and triplet states,… (More)

- Estela Carmona-Novillo, Massimiliano Bartolomei, Marta I Hernández, José Campos-Martínez, Ramón Hernández-Lamoneda
- The Journal of chemical physics
- 2012

Rovibrational bound states of the O(2)((3)Σ(g)(-), v = 0)-O(2)((3)Σ(g)(-), v = 0) dimer in its singlet electronic state have been obtained by solving the time-independent Schrödinger equation for the nuclear degrees of freedom. We have employed two different ab initio potential energy surfaces, based on high level multiconfigurational methods, which are… (More)

- Marta I Hernández, Massimiliano Bartolomei, José Campos-Martínez
- The journal of physical chemistry. A
- 2015

Recent progress in the production of new two-dimensional (2D) nanoporous materials is attracting considerable interest for applications to isotope separation in gases. In this paper we report a computational study of the transmission of (4)He and (3)He through the (subnanometer) pores of graphdiyne, a recently synthesized 2D carbon material. The… (More)

- Ángel S Sanz, José Campos-Martínez, Salvador Miret-Artés
- Journal of the Optical Society of America. A…
- 2012

We present a novel approach to study transmission through waveguides in terms of optical streamlines. This theoretical framework combines the computational performance of beam propagation methods with the possibility to monitor the passage of light through the guiding medium by means of these sampler paths. In this way, not only can the optical flow along… (More)

- Fabrice Dayou, Marta I Hernández, José Campos-Martínez, Ramón Hernández-Lamoneda
- The Journal of chemical physics
- 2007

The dynamics of collisional deactivation of O(2)(X (3)Sigma(g) (-),v=20-32) by O(2)(X (3)Sigma(g) (-),v(')=0) is investigated in detail by means of quantum-mechanical calculations. The theoretical approach involves ab initio potential energy surfaces correlating to the X (3)Sigma(g) (-), a (1)Delta(g), and b (1)Sigma(g) (+) states of O(2) and their… (More)

- Rocío Rodríguez-Cantano, Ricardo Pérez de Tudela, +6 authors José Bretón
- The journal of physical chemistry. A
- 2016

Feynman-Hibbs (FH) effective potentials constitute an appealing approach for investigations of many-body systems at thermal equilibrium since they allow us to easily include quantum corrections within standard classical simulations. In this work we apply the FH formulation to the study of NeN-coronene clusters (N = 1-4, 14) in the 2-14 K temperature range.… (More)

- Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I Hernández, José Campos-Martínez, Ramón Hernandez-Lamoneda
- The Journal of chemical physics
- 2008

A new potential energy surface (PES) for the quintet state of rigid O(2)((3)Sigma(g)(-)) + O(2)((3)Sigma(g)(-)) has been obtained using restricted coupled-cluster theory with singles, doubles, and perturbative triple excitations [RCCSD(T)]. A large number of relative orientations of the monomers (65) and intermolecular distances (17) have been considered. A… (More)