Search results: Sage Journals

Restricted accessResearch articleFirst published May, 2010

Enhanced first hyperpolarizability of donor-acceptor diethynylsilane oligomers

R.A. Brennand, A.E. de A. Machado

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published July, 2008

Vibrational versus electronic isotropic polarizability and first hyperpolarizability of a series of cis – Ru (II) – bipyridine complexes: A non-empirical investigation

Maammar Rekhis, Amar Saal, Carlo Adamo [...]

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

First hyperpolarizability of 6-vertex carboranes 2. DFT study of NH 2 /NO 2 -substituted 1,2-closo-dicarbahexaboranes

Kyrill Yu Suponitsky, Tatiana V. Timofeeva

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

Electronic and vibrational polarizability and first hyperpolarizability of charge transfer chromophores: Quantum chemistry investigation

Amar Saal, Ourida Ouamerali

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published July, 2008

First hyperpolarizability of donor-acceptor substituted aromatic backbone molecular systems: Effect of dihedral angle and excitation energy

Diksha Makwani, R. Vijaya

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published May, 2010

Sum frequency generation in chiral carbon nanotubes

L. De Dominicis

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

Rational Design of atomic Gaussian basis sets for Ab initio Calculations of the dipole polarizabilities and hyperpolarizabilities II. Moderate Size Basis Sets for the First-Row Atoms from B to F

Mikhail B. Zuev, Marina Yu. Balakina, Sergey E. Nefediev

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

First-principle study on polarizability and hyperpolarizability of a transition metal cluster,[Mo 2 S 3 (C 6 H 11 ) 3 (CO) 6 ]·N(C 2 H 3 ) 4

Kechen Wu, Ping Liu, Zhangfeng Zhou [...]

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

Rational Design of atomic gaussian basis sets for Ab initio calculations of the dipole polarizabilities and hyperpolarizabilities. I. Optimized polarization sets for the first-row atoms from B to F

Mikhail B. Zuev, Sergey E. Nefediev

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH 3 -HF

Wu Di, Li Zhi-Ru, Ding Yi-Hong [...]

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published May, 2010

Enhanced first hyperpolarizability of donor-acceptor diethynylsilane oligomers

R.A. Brennand, A.E. de A. Machado

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published July, 2008

Vibrational versus electronic isotropic polarizability and first hyperpolarizability of a series of cis – Ru (II) – bipyridine complexes: A non-empirical investigation

Maammar Rekhis, Amar Saal, Carlo Adamo [...]

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

First hyperpolarizability of 6-vertex carboranes 2. DFT study of NH 2 /NO 2 -substituted 1,2-closo-dicarbahexaboranes

Kyrill Yu Suponitsky, Tatiana V. Timofeeva

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

Electronic and vibrational polarizability and first hyperpolarizability of charge transfer chromophores: Quantum chemistry investigation

Amar Saal, Ourida Ouamerali

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published July, 2008

First hyperpolarizability of donor-acceptor substituted aromatic backbone molecular systems: Effect of dihedral angle and excitation energy

Diksha Makwani, R. Vijaya

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published May, 2010

Sum frequency generation in chiral carbon nanotubes

L. De Dominicis

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

Rational Design of atomic Gaussian basis sets for Ab initio Calculations of the dipole polarizabilities and hyperpolarizabilities II. Moderate Size Basis Sets for the First-Row Atoms from B to F

Mikhail B. Zuev, Marina Yu. Balakina, Sergey E. Nefediev

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

First-principle study on polarizability and hyperpolarizability of a transition metal cluster,[Mo 2 S 3 (C 6 H 11 ) 3 (CO) 6 ]·N(C 2 H 3 ) 4

Kechen Wu, Ping Liu, Zhangfeng Zhou [...]

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

Rational Design of atomic gaussian basis sets for Ab initio calculations of the dipole polarizabilities and hyperpolarizabilities. I. Optimized polarization sets for the first-row atoms from B to F

Mikhail B. Zuev, Sergey E. Nefediev

Journal of Computational Methods in Sciences and Engineering

Restricted accessResearch articleFirst published August, 2004

Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH 3 -HF

Wu Di, Li Zhi-Ru, Ding Yi-Hong [...]

Journal of Computational Methods in Sciences and Engineering