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Research article

First published 2012-7

Ab initio and DFT study of the dipole (hyper) polarizabilities of p-nitrophenylphosphine molecule

Johan Urdaneta, Yaneth Bermúdez, Ricardo Bracho [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2010-5

Ab initio and DFT study of the static dipole (hyper)polarizabilities of benzaldehyde and thio-benzaldehyde molecules in gas phase

Humberto Soscún

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2006-1

Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal

M. Rérat, M. Ferrero, R. Dovesi

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2009-7

Structural and dipole (hyper)polarizabilities of the ground and excited singlet states of urea and thiourea: A gas phase CIS(D) theoretical study

Carlos Toro, Alan Hinchliffe, Federico Arrieta [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 1999-3

Structure and (Hyper)polarizabilities of Five-membered Heterocycles C 4 H 4 XH 2 (X=C,Si,Ge,Sn) †

Salvatore Millefiori, Andrea Alparone, Arcangelo Millefiori

Journal of Chemical Research

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Research article

First published 2004-11

A mean-field approach for the determination of the polarizabilities for the water molecule in liquid state

A.V. Gubskaya, P.G. Kusalik

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2006-1

Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities. Application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline crystals

Feng Long Gu, Maxime Guillaume, Edith Botek [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2021-10-05

Comparative study of molecular docking,structural,electronic,vibrational and hydrogen bonding interactions on 4-hydroxy benzo hydrazide (4HBH) and its newly designed derivative [(E)–N ′ -((1H-Pyrrol-2-YL)methylene) –4-hydroxy benzo hydrazide and its isomers (I,II and III)] (potential inhibitors) for COVID-19 protease

Anoop Kumar Pandey, Vijay Singh, Apoorva Dwivedi

Main Group Chemistry

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Research article

First published 2004-8

The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl 2

Chiara Cappelli, Ulf Ekström, Antonio Rizzo [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-8

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

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