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- Chien-Pin Chou, Yoshifumi Nishimura, Chin-Chai Fan, Grzegorz Mazur, Stephan Irle, Henryk A. Witek
- Journal of chemical theory and computation
- 2016

We present a novel density-functional tight-binding (DFTB) parametrization toolkit developed to optimize the parameters of various DFTB models in a fully automatized fashion. The main features of the algorithm, based on the particle swarm optimization technique, are discussed, and a number of initial pilot applications of the developed methodology to… (More)

Closed-form, general formulas for the Zhang-Zhang (ZZ) polynomials for two important classes of benzenoid structures, chevrons and generalized chevrons , are formally derived. The derivations rely on a new and important theorem, which states that the ZZ polynomial of two fused parallelograms can be represented as the product of the ZZ polynomials of the two… (More)

We employ a graphical proof-oriented tool, ZZDecomposer, to discover formal derivations of Zhang-Zhang (ZZ) polynomials for various families and subfamilies of benzenoid structures including tripods, zigzag-edge coronoids fused with a starphene, oblate rectangles , hexagons , , and , and multiple zigzag chains , , , , , and . Current derivations are based… (More)

- M. Gaus, Chien-Pin Chou, Henryk A. Witek, Marcus Elstner
- The journal of physical chemistry. A
- 2009

In this work, we derive and test a new automatized strategy to construct repulsive potentials for the self-consistent charge density functional tight-binding (SCC-DFTB) method. This approach allows one to explore the parameter space in a systematic fashion in order to find optimal solutions. We find that due to the limited flexibility of the SCC-DFTB… (More)

- Alister J. Page, Chien-Pin Chou, Buu Q. Pham, Henryk A. Witek, Stephan Irle, Keiji Morokuma
- Physical chemistry chemical physics : PCCP
- 2013

We present a detailed analysis of the factors influencing the formation of epoxide and ether groups in graphene nanoflakes using conventional density functional theory (DFT), the density-functional tight-binding (DFTB) method, π-Hückel theory, and graph theoretical invariants. The relative thermodynamic stability associated with the chemisorption of oxygen… (More)

- Chien-Pin Chou, Jin-Su Kang, Henryk A. Witek
- Discrete Applied Mathematics
- 2016

- Chien-Pin Chou
- 2007

Variational Transition State Theory with Multidimensional Tunneling (VTST/MT) has been successfully used for calculating rate constants of reactions in gas and condensed phases. The current software implementation of VTST/MT is, however, based on the assumption of a fast, serial evaluation of the energetic information of a given molecular structure. We… (More)

In our recent paper [MATCH Commun. Math. Comput. Chem. 71 (2013) 741-764] some formulas and figures were misprinted. In this paper, we correct these problems giving formal derivations of Zhang-Zhang (ZZ) polynomials for two classes of benzenoid systems, zigzagedge coronoids and fenestrenes.

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