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Electronic structures of peanut-shaped fullerene tubes

Author(s): Hiroyuki Nakayama, Tomoya Ono, Hidekazu Goto and Kikuji Hirose
Modelo teórico quântico para o processo de adsorção física

Author(s): Morgon Nelson Henrique | Soares Álvaro Guedes
O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos

Author(s): Giannerini Tiago | Soto Claudio Alberto Téllez | Hollauer Eduardo
Elastic scattering of low-energy electrons by carbon disulphide

Author(s): Bettega M. H. F. | Natalense A. P. P. | Lima M. A. P. | Ferreira L. G.
Análise estrutural de ciclodextrinas: um estudo comparativo entre métodos teóricos clássicos e quânticos

Author(s): Britto Marta A. F. O. | Nascimento Jr. Clebio S. | Santos Hélio F. dos
State Selective Electron Capture in the Collision of S3+ Ions in Atomic Hydrogen and Helium

Author(s): Marta Łabuda | Y. Suzanne Tergiman | Marie-Christine Bacchus-Montabonel | Jozef E. Sienkiewicz
Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone

Author(s): Jorge Marcelo Romero | Soledad Bustillo | Hugo Enrique Ramirez Maisuls | Nelly Lidia Jorge | Manuel Eduardo Gómez Vara | Eduardo Alberto Castro | Alicia H. Jubert
19β,28-Epoxy-18α-olean-3β-ol

Author(s): R. C. Santos | R. M. A. Pinto | A. Matos Beja | J. A. R. Salvador | J. A. Paixão
Fragment Molecular Orbital Method: Application to Protein-Ligand Binding

Author(s): Hirofumi Watanabe | Shigenori Tanaka
3-Oxo-18α-olean-28,13β-olide

Author(s): R. C. Santos | R. M. A. Pinto | A. Matos Beja | J. A. R. Salvador | J. A. Paixão
3β-Acetoxy-lup-20(29)-en-28-yl 1H-1,2,4-triazole-1-carboxylate

Author(s): R.C. Santos | A. Matos Beja | J. A. R. Salvador | J. A. Paixão
Estimation of Electron Spectra Transitions of Free-Based Porphin and Mg-Porphin Using Various Quantum Chemical Approaches

Author(s): Josef Šeda | Jaroslav V. Burda | Veronika Brázdová | Vojtěch Kapsa
A Comparative X-ray Diffraction Study and Ab Initio Calculation on RU60358, a New Pyrethroid

Author(s): Fodil Hamzaoui | Abdelkader Chouaih | Philippe Lagant | Ouassila Belarbi | Gérard Vergoten
Estimating the NH3:H2SO4ratio of nucleating clusters in atmospheric conditions using quantum chemical methods

Author(s): T. Kurtén | L. Torpo | M. R. Sundberg | V.-M. Kerminen | H. Vehkamäki | M. Kulmala
The influence of dispersive interactions on the binding affinities of ligands with an arylpiperazine moiety to the dopamine D2 receptor

Author(s): MARIO V. ZLATOVIĆ | VLADIMIR V. ŠUKALOVIĆ | GORAN M. ROGLIĆ | SLAĐANA V. KOSTIĆ-RAJAČIĆ | DEANA B. ANDRIĆ
3β-Hydroxylup-20(29)-en-28-yl 1H-imidazole-1-carboxylate

Author(s): R. C. Santos | A. Matos Beja | J. A. R. Salvador | J. A. Paixão
An ab initio study of hydrotreating of thiirene and thiirane on MoS3H3+ catalytic site

Author(s): J.B. Mensah | M. Gelize | Y.G.S. Atohoun | C. Pouchan
First principles studies of SnO at different structures

Author(s): İ. Erdem | H. Hüseyin Kart | T. Cagin
Structural and mechanical properties of ZnTe in the zincblende phase

Author(s): C. Soykan | S. Ozdemir Kart | T. Cagın
3β,5α,6β-Trihydroxyandrostan-17-one

Author(s): L.C.R. Andrade | M.J.B.M. de Almeida | J.A. Paixão | J.F.S. Carvalho | M.L. Sá e Melo
Estudo ab-initio da a-alanina em meio aquoso

Author(s): Sambrano Júlio Ricardo | Souza Aguinaldo Robinson de | Queralt Joaquim Josep | Andrés Juan | Longo Elson
Estudo da geometria da uréia por métodos ab initio e simulação computacional de líquidos

Author(s): Cirino José Jair Vianna | Bertran Celso Aparecido
Structural and electronic information on two solid iminophosphoranes, obtained from NMR

Author(s): Cherryman Julian C. | Harris Robin K. | Davidson Matthew G. | Price Richard D.
Calculo de Parámetros Electrónicos Para el Grafito Bernal

Author(s): Villaquirán Claudia | Gómez Marisol | Luiggi Ney
Energetics of Catalytic Reaction of Acetylcholinesterase (AChE) with Acetylcholine (ACh): Role of the Oxyanion Hole

Author(s): Manabu Igarashi | Teruo Ishibashi | Jun Nishihira | Hiroto Tachikawa
Theoretical Study of Alkali Metals Interactions with Thymine Tautomers: Comparison and Analysis

Author(s): M. Monajjemi | R. Ghiasi | H. Passdar | F. Mollaamin | S. Ketabi | F. Asaddian | B. Chahkandi | M. Karimkhani
Ab initio MO Studies of the Mutagenic Properties of Allylic Chloropropenes

Author(s): Hiroyuki Shinoda | Michio Sayama | Yoshihiro Mori | Keiichi Kawano
Estimating the NH3:H2SO4 ratio of nucleating clusters in atmospheric conditions using quantum chemical methods

Author(s): T. Kurtén | L. Torpo | M. R. Sundberg | V.-M. Kerminen | H. Vehkamäki | M. Kulmala
Millimeterwave Spectral Studies of Propynal (HCCCHO) Produced by DC Glow Discharge and Ab Initio DFT Calculation

Author(s): A. I. Jaman | Rangana Bhattacharya | Debasish Mandal | Abhijit K. Das
5α,6α-Epoxy-7-norcholestan-3β-yl acetate

Author(s): L. C. R. Andrade | J. A. Paixão | M. J. M. de Almeida | J. F. S. Carvalho | M. M. Cruz Silva
First-principles calculation of the band gap of AlxGa1¡-xN and InxGa1¡-xN

Author(s): Roberto N ez Gonz lez | Armando Reyes Serrato | Alvaro Posada Amarillas | Donald H. Galv n
Scaling of flat band potential and dielectric constant as a function of Ta concentration in Ta-TiO2 epitaxial films

Author(s): Y. L. Zhao | A. Roy Barman | S. Dhar | A. Annadi | M. Motapothula | Jinghao Wang | Haibin Su | M. Breese | T. Venkatesan | Q. Wang
Spin-Orbit Electronic Structure of the ScBr Molecule

Author(s): Alaa Hamdan | Mahmoud Korek
Androstane-3β,5α,6β,17β-tetrol trihydrate

Author(s): L. C. R. Andrade | M. J. B. M. de Almeida | J. A. Paixão | J. F. S. Carvalho | M. L. Sá e Melo

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