Electronic structures of peanut-shaped fullerene tubes

Author(s): Hiroyuki Nakayama, Tomoya Ono, Hidekazu Goto and Kikuji Hirose

Synthesis and characterization of a heptadentate (N4O3) Schiff base ligand and associated La(III), Sm(III) and Gd(III) complexes, and a theoretical study

Author(s): Sadegh Salehzadeh | Mehdi Bayat | Leila Davoodi | Reza Golbedaghi | Vida Izadkhah

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

A study of the inhibiton of copper corrosion by triethyl phosphate and triphenyl phosphate self-assembled monolayers

Author(s): WENJUAN GUO | SHENHAO CHEN | HOUYI MA

CuII materials—From crystal chemistry to magnetic model compounds

Author(s): H. Rosner et al

Proton NMR Chemical Shift Behavior of Hydrogen-Bonded Amide Proton of Glycine-Containing Peptides and Polypeptides as Studied by ab initio MO Calculation

Author(s): S. Hori | K. Yamauchi | S. Kuroki | I. Ando

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

Interaction of nitrogen dioxide with free base phthalocyanine

Author(s): Beata BIALEK

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

Semiempirical and Ab Initio calculation of the molecular structures of substituted N-Benzoylimidazoles

Author(s): Paulo Meneghelli

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

On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations

Author(s): MILAN V. SENĆANSKI | JELENA RADIĆ-PERIĆ | MILJENKO PERIĆ

On the relationship between molecular spectroscopy and statistical mechanics: calculation of vibrational–rotational energy levels and partition functions in the ground electronic state of BC2

Author(s): MILAN V. SENĆANSKI | JELENA RADIĆ-PERIĆ | MILJENKO PERIĆ | LJILJANA STOJANOVIĆ | STANKA JEROSIMIĆ

Photoisomerization of Ethyl 2–(3–Acylselenoureido)thiophene– 3–carboxylates and Their Benzoanalogues

Author(s): Pavel Pazdera | Jiri Sibor | Radek Marek | Michal Kuty | Jaromir Marek

Chemical Reactivity as Described by Quantum Chemical Methods

Author(s): P. Geerlings | F. De Proft

Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation

Author(s): Todd M. Alam

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

QMEANclust: estimation of protein model quality by combining a composite scoring function with structural density information

Author(s): Benkert Pascal | Schwede Torsten | Tosatto Silvio

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

The effects of boron impurity atoms on nickel Σ 5 (012) grain boundary by first principles calculations

Author(s): H.H. Kart | T. Cagin

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

Structures of Annulenes and Model Annulene Systems in the Ground and Lowest Excited States

Author(s): Cristina Gellini | Pier Remigio Salvi

Comparison of Free Energy Surfaces Calculations from Ab Initio Molecular Dynamic Simulations at the Example of Two Transition Metal Catalyzed Reactions

Author(s): Marc Brüssel | Philipp J. di Dio | Kilian Muñiz | Barbara Kirchner

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

LeaderGene: A Fast Data-mining Tool for Molecular Genomics

Author(s): Prof Claudio Nicolini

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

Ab-initio calculations of pressure effect on electronic and magnetic structure of ferromagnetic-superconductor RuSr2GdCu2O8

Author(s): S Fallahi | M Akhavan

Correlation level in superconducting Sr2RuO4 system studied by ab-initio LSDA & LSDA+U calculations

Author(s): Z Hooshmand | H Hadipour | M Akhavan

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

Estudo QSPR sobre os coeficientes de partição: descritores mecânico-quânticos e análise multivariada

Author(s): Borges Edilson Grünheidt | Takahata Yuji

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.

Ab initio calculation of linear and nonlinear optical properties of semiconductor structures

Author(s): Bechstedt F. | Adolph B. | Schmidt W. G.

Calculo de Parámetros Electrónicos Para el Grafito Bernal

Author(s): Villaquirán Claudia | Gómez Marisol | Luiggi Ney

An MO Theoretical Study of Organic Dyes. II. Comparisons of the Electronic Spectra Calculated by PPP and ab Initio Methods with Various Levels of Theory

Author(s): Kichisuke Nishimoto

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

An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods

Author(s): Almeida , Wagner B. de

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

Formation of cobalt hydrides in low temperature field evaporation

Author(s): Zdzislaw M. STEPIEN

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

Theoretical approaches for studying Astrochemistry

Author(s): Talbi D.

Contribution of Cation-π Interactions in Iminium Catalysis

Author(s): Yukie Mori | Shinji Yamada

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

Calculation of phonon dispersion in carbon nanotubes using a continuum-atomistic finite element approach

Author(s): Michael J. Leamy

Ab initio calculation of structural and electronic properties of AlxGa1-xN and InxGa1-xN alloys

Author(s): E. L pez Apreza | J. Arriaga | D. Olgu n

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