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Internet Electronic Journal of Molecular Design

ISSN: 1538--6414
Publisher: BioChem Press


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Eigenvalues of the Bond Adjacency Matrix Extended to Application in Physicochemical Properties of Alkanes

Author(s): Chenzhong Cao | Lihui Jiang | Hua Yuan
Volume: 2
Issue: 9
Year: 2003
Ab initio MR-CI Investigation of Linear HC5H+ and HC7H+

Author(s): Max Muhlhauser | Jan Haubrich | Giannis Mpourmpakis | Andreas Mavrandonakis | George E. Froudakis
Volume: 2
Issue: 9
Year: 2003
Quantitative Structure-Property Relationship Evaluation of Structural Descriptors Derived from the Distance and Reverse Wiener Matrices

Author(s): Ovidiu Ivanciuc | Teodora Ivanciuc | Alexandru T. Balaban
Volume: 1
Issue: 9
Year: 2002
Calculation of the Tunneling Splittings in Water Trimer with a Genetic Algorithm

Author(s): Michihiko Sugawara | Hiromi Nakanishi | Satoshi Yabushita
Volume: 1
Issue: 9
Year: 2002
Exploring the Folding Pathways of Proteins through Energy Landscape Sampling: Application to Alzheimer's β-Amyloid Peptide

Author(s): Sebastien Santini | Guanghong Wei | Normand Mousseau | Philippe Derreumaux
Volume: 2
Issue: 9
Year: 2003
Local Aromaticities in Fullerenes as Estimated by the Bond Resonance Energy Model

Author(s): Jun-ichi Aihara | Sumio Oe
Volume: 1
Issue: 9
Year: 2002
The Topological Index Z Before and After 1971

Author(s): Haruo Hosoya
Volume: 1
Issue: 9
Year: 2002
Principal Component Analysis of New Structural Parameters for Fullerenes

Author(s): Francisco Torrens
Volume: 2
Issue: 8
Year: 2003
QSAR Study on Some Substituted Glutamine Analogs as Anticancer Agents

Author(s): Tarun Jha | Bikash Debnath | Soma Samanta | Arun Uday De
Volume: 2
Issue: 8
Year: 2003
Artificial Neural Network Method for Predicting Protein Coding Genes in the Yeast Genome

Author(s): Chun Li | Ping-an He | Jun Wang
Volume: 2
Issue: 8
Year: 2003
Three-Dimensional Molecular Field Analyses of Agonists for Tyramine Receptor which Inhibit Sex-Pheromone Production in Plodia interpunctella

Author(s): Akinori Hirashima | Tomohiko Eiraku | Eiichi Kuwano | Morifusa Eto
Volume: 2
Issue: 8
Year: 2003
Computational Studies of Electronic Properties of ZrS2 Nanotubes

Author(s): Victoria V. Ivanovskaya | Andrei N. Enyashin | Nadezhda I. Medvedeva | Yurii N. Makurin | Alexander L. Ivanovskii
Volume: 2
Issue: 8
Year: 2003
Use of Quantitative Structure-Property Relationships in Predicting the Krafft Point of Anionic Surfactants

Author(s): Mehdi Jalali-Heravi | Elahe Konouz
Volume: 1
Issue: 8
Year: 2002
Tailored Similarity Spaces for the Prediction of Physicochemical Properties

Author(s): Brian D. Gute | Subhash C. Basak | Denise Mills | Douglas M. Hawkins
Volume: 1
Issue: 8
Year: 2002
A Modified Distance Matrix to Distinguish Cis/Trans Isomers of Cycloalkanes

Author(s): Chenzhong Cao | Hua Yuan
Volume: 1
Issue: 8
Year: 2002
On Walk Counts and Complexity of General Graphs

Author(s): Istvan Lukovits | Ante Milicevic | Sonja Nikolic | Nenad Trinajstic
Volume: 1
Issue: 8
Year: 2002
Which is the Dynamics of Stretched Biomolecular Chains?

Author(s): Vincenzo Villani
Volume: 3
Issue: 7
Year: 2004
The Effects of Substituents and Solvents on the Conformation of Benzophenones

Author(s): Athena Mantas | Sonia E. Blanco | Ferdinando H. Ferretti
Volume: 3
Issue: 7
Year: 2004
QSPR with TAU Indices: Water Solubility of Diverse Functional Acyclic Compounds

Author(s): Kunal Roy | Achintya Saha
Volume: 2
Issue: 7
Year: 2003
Using Simulated 2D 13C NMR Nearest Neighbor Connectivity Spectral Data Patterns to Model a Diverse Set of Estrogens

Author(s): Richard D. Beger | Kathleen J. Holm | Dan A. Buzatu | Jon G. Wilkes
Volume: 2
Issue: 7
Year: 2003
Quantitative Descriptor for SNP Related Gene Sequences

Author(s): Ashesh Nandy | Papiya Nandy | Subhash C. Basak
Volume: 1
Issue: 7
Year: 2002
The Structural Interpretation of the Randic Index

Author(s): Ernesto Estrada
Volume: 1
Issue: 7
Year: 2002
Computing the Permanent of the Adjacency Matrix for Fullerenes

Author(s): Francisco Torrens
Volume: 1
Issue: 7
Year: 2002
Predicting Antifungal Activity: A Computational Screening Using Topological Descriptors

Author(s): Ramon Garcia-Domenech | Ana Catala-Gregori | Carmen Calabuig | Gerardo Anton-Fos | Lucas del Castillo | Jorge Galvez
Volume: 1
Issue: 7
Year: 2002
Kinetic Instability of Neutral and Charged Fullerenes with Four-Membered Rings

Author(s): Jun-ichi Aihara
Volume: 2
Issue: 7
Year: 2003
Prediction of Protein Structural Classes by a Neural Network Method

Author(s): Yu-Dong Cai | Junda Hu | Yi-Xue Li | Kuo-Chen Chou
Volume: 1
Issue: 7
Year: 2002
About the Hydration of Mg++: A Quantum DFT Study

Author(s): Martine Adrian-Scotto | Diana Vasileva | Georges Mallet | Dan Vasilescu
Volume: 3
Issue: 7
Year: 2004
A Life in Science

Author(s): Nenad Trinajstic
Volume: 2
Issue: 7
Year: 2003
The Branching Number of a Molecular Graph

Author(s): Qian-Nan Hu | Yi-Zeng Liang
Volume: 3
Issue: 6
Year: 2004
Quantitative Structure-Electrochemistry Relationship Study of Some Organic Compounds Using PC-ANN and PCR

Author(s): Bahram Hemmateenejad | Mojtaba Shamsipur
Volume: 3
Issue: 6
Year: 2004
Molecular Modeling of c2h2 Zinc Finger Mutation of Putative Human Transcription Factor SALL4

Author(s): Vladimír Frecer | Jan Miertus | Wiktor Borozdin | Jürgen Kohlhase | Antonio Amoroso | Stanislav Miertus
Volume: 3
Issue: 6
Year: 2004
Bone Resorption Inhibition Quantitative Structure-Activity Relationships for Aryl-Substituted Bisphosphonates

Author(s): Teodora Ivanciuc | Ovidiu Ivanciuc
Volume: 2
Issue: 6
Year: 2003
Support Vector Machines for Predicting Protein Homo-Oligomers by Incorporating Pseudo-Amino Acid Composition

Author(s): Shao-Wu Zhang | Quan Pan | Hong-Cai Zhang | Yong-Hong Wu | Jian-Yu Shi
Volume: 2
Issue: 6
Year: 2003
Optimum Structural Descriptors Derived from the Ivanciuc-Balaban Operator

Author(s): Ovidiu Ivanciuc | Teodora Ivanciuc | Daniel Cabrol-Bass | Alexandru T. Balaban
Volume: 1
Issue: 6
Year: 2002
Quantitative-Structure Activity Relationships on Thromboxane Receptor Antagonists

Author(s): Dimitra Hadjipavlou-Litina | Christos A. Kontogiorgis
Volume: 1
Issue: 6
Year: 2002
Identifying the Largest Common Substructure of RNA Structures

Author(s): Bo Liao | Tian-ming Wang
Volume: 3
Issue: 6
Year: 2004
Statisco-Mechanical Aspect of the Hosoya Index

Author(s): Hideyuki Narumi
Volume: 2
Issue: 6
Year: 2003
Investigation of the Thermo- and Photo-Chemical Reactivity with Green's Function

Author(s): Shigeyuki Aono
Volume: 2
Issue: 6
Year: 2003
QSAR of Cyclooxygenase-2 (COX-2) Inhibition by 2,3-Diarylcyclopentenones Based on MEDV-13

Author(s): Shu-Shen Liu | Hai-Ling Liu | Yun-Yu Shi | Lian-Sheng Wang
Volume: 1
Issue: 6
Year: 2002
The Simultaneous α-Addition of a Cation and an Anion onto an Isocyanide

Author(s): Dusanka Janezic | Milan Hodoscek | Ivar Ugi
Volume: 1
Issue: 6
Year: 2002
A Density Functional Theory Study on the Role of Electronic Properties in the Antioxidant Activity of the Ajoene Molecule

Author(s): Agnaldo Arroio | Káthia M. Honório | Paula Homem-de-Mello | Karen C. Weber | Albérico B. F. da Silva
Volume: 3
Issue: 6
Year: 2004
Structure-Biodegradation Relationship Study of Commercial Linear Alkylbenzene Sulfonates

Author(s): Li Li | Xiao Yi Zhang | Zheng Wu Wang | Gan Zuo Li
Volume: 2
Issue: 6
Year: 2003
A New Perturbation-Theoretic Approach to the Rovibronic Transition Matrix Elements of Diatomics

Author(s): Mahmoud Korek | Bassam Hamdoun
Volume: 3
Issue: 5
Year: 2004
η5- and η6-Coordinations Revisited: An ELF Study of Ferrocene and Dibenzenechromium

Author(s): Gilles Frison | Alain Sevin
Volume: 3
Issue: 5
Year: 2004
Structure-Odor Relationships for Pyrazines with Support Vector Machines

Author(s): Ovidiu Ivanciuc
Volume: 1
Issue: 5
Year: 2002
Quantitative Structure-Property Relationships for the Normal Boiling Temperatures of Acyclic Carbonyl Compounds

Author(s): Ovidiu Ivanciuc | Teodora Ivanciuc | Alexandru T. Balaban
Volume: 1
Issue: 5
Year: 2002
Semiempirical Quantum Mechanics and the Quantification of Ligand Electronic Parameters

Author(s): Aaron M. Gillespie | Karl A. Pittard | Thomas R. Cundari | David P. White
Volume: 1
Issue: 5
Year: 2002
A Surface-Based DNA Computing for the Simple 0-1 Programming Problem

Author(s): Zhi-xiang Yin | Jia-xiu Zhang | Jin Xu
Volume: 3
Issue: 5
Year: 2004
Computer-Aided Synthesis of Dimerized Eugenol

Author(s): Seiichiro Fujisawa | Mariko Ishihara | Ichiro Yokoe
Volume: 3
Issue: 5
Year: 2004
Phase Transitions in 2D Ising Model with Competing Interactions

Author(s): Vladyslav O. Cheranovskii | Tatyana O. Kuznetsova | Ilker Ozkan
Volume: 3
Issue: 5
Year: 2004
QSPR Modeling of Lipophilicity by Means of Correlation Weights of Local Graph Invariants

Author(s): Pablo J. Peruzzo | Damian J. G. Marino | Eduardo A. Castro | Andrey A. Toropov
Volume: 2
Issue: 5
Year: 2003
Spherical Aromaticity in Charged Fullerenes and the 2(N + 1)2 Rule

Author(s): Jun-ichi Aihara
Volume: 1
Issue: 5
Year: 2002
Modifications in the Maximal Intensity of Four-Wave Mixing Signal under the Changes of Vibronic Coupling Conditions

Author(s): José Luis Paz | Teresa Cusati | Antonio J. Hernández
Volume: 3
Issue: 4
Year: 2004
Three Dimensional Receptor Surface Model of Octopaminergic Agonists for the Locust Neuronal Octopamine Receptor

Author(s): Akinori Hirashima | Eiichi Kuwano | Morifusa Eto
Volume: 2
Issue: 4
Year: 2003
3D-QSAR of Cyclooxygenase-2 Inhibitors by Genetic Function Approximation

Author(s): Anand V. Raichurkar | Vithal M. Kulkarni
Volume: 2
Issue: 4
Year: 2003
Solving the Geometric Docking Problem for Planar and Spatial Sets

Author(s): Michel Petitjean
Volume: 1
Issue: 4
Year: 2002
The QM/MM Method. An Overview

Author(s): Valentin Gogonea
Volume: 1
Issue: 4
Year: 2002
QSAR with Constitutional Descriptors for the Herbicidal Properties of Fluorovinyloxyacetamides

Author(s): Maykel Pérez González | Aliuska Morales Helguera | Ricardo Medina | Reinaldo Molina Ruiz
Volume: 3
Issue: 4
Year: 2004
Topological Aspects Beyond the Hückel Theory

Author(s): István László
Volume: 3
Issue: 4
Year: 2004
Tautomerism and Non-planarity of the Amino Group in 4(7)-Aminobenzimidazole: A Theoretical and Matrix-isolation FT-IR Study

Author(s): Linda Houben | Riet Ramaekers | Ludwik Adamowicz | Guido Maes
Volume: 3
Issue: 4
Year: 2004
Edge Structure Index for Evaluating the Ground State Properties of One-Dimensional Macro- to Suprabenzenoid Hydrocarbons as Examined by DMRG VB Calculations

Author(s): Haibo Ma | Yi Gao | Xin Li | Jing Ma | Chungen Liu | Yuansheng Jiang
Volume: 2
Issue: 4
Year: 2003
Substituent Effects on O-H Proton Dissociation Enthalpies of Catecholic Cation Radicals: A DFT Study

Author(s): Hong-Yu Zhang | Xiu-Li Wang | You-Min Sun
Volume: 2
Issue: 4
Year: 2003
Support Vector Machines for Predicting Membrane Protein Types by Incorporating Quasi-Sequence-Order Effect

Author(s): Yu-Dong Cai | Xiao-Jun Liu | Xue-biao Xu | Kuo-Chen Chou
Volume: 1
Issue: 4
Year: 2002
On the Hosoya Z Index of General Graphs

Author(s): Ante Milicevic | Sonja Nikolic | Dejan Plavsic | Nenad Trinajstic
Volume: 2
Issue: 3
Year: 2003
Compound Similarity Used in Solvent-Solute Interaction Modeling

Author(s): Guido Sello
Volume: 2
Issue: 3
Year: 2003
New Diversity Criterion and Database Compression Method

Author(s): Bing Liu | Aijun Lu | Lei Zhang | Haibo Liu | Zhenming Liu | Jiaju Zhou
Volume: 3
Issue: 3
Year: 2004
Structure-Activity Relationships using Locally Linear Embedding Assisted bySupport Vector and Lazy Learning Regressors

Author(s): Rakesh Kumar | Abhijit Kulkarni | Valadi K. Jayaraman | Bhaskar D. Kulkarni
Volume: 3
Issue: 3
Year: 2004
Structure of Radical Cationic Hydrocarbon C3H52+•

Author(s): Iris A. Howard | Norman H. March | Christian Van Alsenoy
Volume: 3
Issue: 3
Year: 2004
The Solvent Boundary Potential: A New Approach for Computer Simulation of Large Systems

Author(s): Valentin Gogonea
Volume: 2
Issue: 3
Year: 2003
QSAR Study on Some Dihydrofolate Reductase Inhibitors

Author(s): Bikash Debnath | Satya Prakash Vishnoi | Biswanath Sa | Tarun Jha
Volume: 2
Issue: 3
Year: 2003
The Block-Polynomials and Block-Spectra of Dendrimers

Author(s): Vladimir R. Rosenfeld | Mircea V. Diudea
Volume: 1
Issue: 3
Year: 2002
Quantitative Structure-Activity Relationships on Lipoxygenase Inhibitors

Author(s): Dimitra Hadjipavlou-Litina | Eleni Pontiki
Volume: 1
Issue: 3
Year: 2002
QSAR Modeling of Mutagenicity Based on Graphs of Atomic Orbitals

Author(s): Andrey A. Toropov | Alla P. Toropova
Volume: 1
Issue: 3
Year: 2002
Electronic Structure of Some Antiviral Compounds

Author(s): Madalin G. Giambasu | Carmen C. Diaconu | Mihaela Hillebrand
Volume: 3
Issue: 2
Year: 2004
Structure of β-Artelinic Acid Clarified Using NMR Analysis, Molecular Modeling and Cyclic Voltammetry, and Comparison with α-Artelinic Acid and β-Arteether

Author(s): Apurba K. Bhattacharjee | David J. Skanchy | Rickey P. Hicks | Keith A. Carvalho | Gwendolyn N. Chmurny | John R. Klose | John P. Scovill
Volume: 3
Issue: 2
Year: 2004
Principal Component Analysis of Structural Parameters for Fullerenes

Author(s): Francisco Torrens
Volume: 2
Issue: 2
Year: 2003
Partial Structures of C60 Responsible for Its Lowest Electronic Absorption Band: Corannulene or Triphenylene?

Author(s): Tai-ichi Shibuya | Susumu Narita | Yasushi Nomura | Tetsuo Morikawa
Volume: 2
Issue: 2
Year: 2003
Natural Compounds with Bronchodilator Activity Selected by Molecular Topology

Author(s): Imaculada Rios-Santamarina | Ramon Garcia-Domenech | Julio Cortijo | Pedro Santamaria | Esteban J. Morcillo | Jorge Galvez
Volume: 1
Issue: 2
Year: 2002
Calculation of Ionic Bridge Contributions to Homospecific Interactions Mediated by Proteoglycans

Author(s): Traian Sulea | Zeno Simon
Volume: 1
Issue: 2
Year: 2002
Chinese Postman Problem Using Molecular Programming

Author(s): Zhi-xiang Yin | Jin Xu
Volume: 3
Issue: 2
Year: 2004
Design of Spin-Polarized Molecular Wire as a Prototypal Unimolecular Quantum Spin Device

Author(s): Jotaro Nakazaki | InGwon Chung | Ryoji Watanabe | Toshiyuki Ishitsuka | Yuzo Kawada | Michio M. Matsushita | Tadashi Sugawara
Volume: 2
Issue: 2
Year: 2003
Molecular Design of Chemical Compounds with Prescribed Properties from QSAR Models Containing the Hosoya Index

Author(s): Mariya I. Skvortsova | Konstantin S. Fedyaev | Vladimir A. Palyulin | Nikolai S. Zefirov
Volume: 2
Issue: 2
Year: 2003
Structural Contributions for Thermostability of a New Endo-1,4-β-xylanase from the Fungus Humicola grisea

Author(s): Sonia M. De Freitas | Werner L. Treptow | Fabricia P. De Faria | Maristela De O. Azevedo | Bernard Maigret
Volume: 2
Issue: 12
Year: 2003
Toxicity Analysis of Benzidine Through Chemical Reactivity and Selectivity Profiles: A DFT Approach

Author(s): Ramakrishnan Parthasarathi | Jaganathan Padmanabhan | Utpal Sarkar | Buddhadev Maiti | Venkatesan Subramanian | Pratim Kumar Chattaraj
Volume: 2
Issue: 12
Year: 2003
Ab initio MO Studies of the Mutagenic Properties of Allylic Chloropropenes

Author(s): Hiroyuki Shinoda | Michio Sayama | Yoshihiro Mori | Keiichi Kawano
Volume: 2
Issue: 12
Year: 2003
A Simple Predictive Model for Molecular Vibrations of Polycyclic Aromatic Hydrocarbons: An Extended Version of the MO/8 Model

Author(s): Koichi Ohno | Risako Takahashi | Megumi Yamada | Yumiko Isogai
Volume: 1
Issue: 12
Year: 2002
Graph Theoretically Formulated Electronic-Structure Theory

Author(s): Douglas J. Klein
Volume: 2
Issue: 12
Year: 2003
Polymer Chain Dimension from Rotational Angle Scaling of its Monomeric Units

Author(s): Stefano A. Mezzasalma | Carmela Angioletti | Attilio Cesàro
Volume: 2
Issue: 12
Year: 2003
Numerical Characterization of DNA Primary Sequence

Author(s): Ping-an He | Jun Wang
Volume: 1
Issue: 12
Year: 2002
Incorporation of Solvent Effects into Charge Equilibration Approach by Using Generalized Born Formula

Author(s): Naofumi Nakayama | Umpei Nagashima
Volume: 1
Issue: 12
Year: 2002
The Numerical Characterization and Similarity Analysis of DNA Primary Sequences

Author(s): Yachun Liu
Volume: 1
Issue: 12
Year: 2002
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
Volume: 2
Issue: 11
Year: 2003
Theoretical Study of Hydrogen-Bonded Network and Proton Transfer in the Active Site of Reduced Cytochrome c Oxidase

Author(s): Yasunori Yoshioka | Masaki Mitani
Volume: 2
Issue: 11
Year: 2003
Ab initio and Density Functional Studies on Cyclopropanone Complexes with HF and HCl

Author(s): Nobuaki Tanaka | Yoshitaka Urashima | Hiromasa Nishikiori | Tsuneo Fujii
Volume: 2
Issue: 11
Year: 2003
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
Volume: 2
Issue: 11
Year: 2003
A Novel Variable Selection and Modeling Method based on the Prediction for QSAR of Cyclooxygenase-2 Inhibition by Thiazolone and Oxazolone Series

Author(s): Shu-Shen Liu | Shi-Hai Cui | Yun-Yu Shi | Lian-Sheng Wang
Volume: 1
Issue: 11
Year: 2002
Aromatization Energy of Cyclopropenyl Cation

Author(s): Cherumuttathu H. Suresh | Nobuaki Koga
Volume: 1
Issue: 11
Year: 2002
An Application of the Multicanonical Monte Carlo Method to the Bulk Water System

Author(s): Chizuru Muguruma | Yuko Okamoto | Masuhiro Mikami
Volume: 1
Issue: 11
Year: 2002
Angular Group Induced Bond Alternation (AGIBA). Part IX. Interactions with the Pyrimidine Ring

Author(s): Tadeusz Marek Krygowski | Edyta Pindelska | Michal Ksawery Cyranski | Jacek Nowacki
Volume: 1
Issue: 11
Year: 2002
Modeling of the Anthrax Protective Antigen Binding to the VWA/I Domain of Integrins

Author(s): Jaya Pandey | David Warburton
Volume: 2
Issue: 10
Year: 2003
QSAR Models for the Dermal Penetration of Polycyclic Aromatic Hydrocarbons

Author(s): Ovidiu Ivanciuc | Teodora Ivanciuc | Alexandru T. Balaban
Volume: 1
Issue: 10
Year: 2002
Investigations on Evolutionary Changes in Base Distributions in Gene Sequences

Author(s): Ashesh Nandy
Volume: 1
Issue: 10
Year: 2002
1,5-N,N-Disubstituted-2-(Substituted Benzenesulphonyl)-Glutamamides as Antitumor Agents. Part 2. Synthesis, Biological Activity and QSAR Study

Author(s): Bikash Debnath | Kolluru Srikanth | Suchandra Banarjee | Tarun Jha
Volume: 1
Issue: 10
Year: 2002
Quantum Chemical Calculation of the Ground State Geometry and Vibrational Frequencies for the C60+ Ion

Author(s): Imre Bakó | Gábor Schubert | László Nemes
Volume: 2
Issue: 10
Year: 2003
From Substituted Cyclotriphosphazenes to Double-Stranded Phosphazene Chains - A Quantumchemical Study

Author(s): Axel Schulz | Marc Thormählen | Hans-Christian Müller
Volume: 2
Issue: 10
Year: 2003
Traction, Trypsin, and Tensegrity

Author(s): Iva Marija Tolic-Nørrelykke | Ning Wang
Volume: 2
Issue: 10
Year: 2003
A QSAR Study on a Set of 105 Flavonoid Derivatives Using Descriptors Derived From 3D Structures

Author(s): Marjan Vracko | Johann Gasteiger
Volume: 1
Issue: 10
Year: 2002
Computational Prediction of Drug-Albumin Binding Affinity by Modeling Liquid Chromatographic Interactions

Author(s): Toshihiko Hanai | Rie Miyazaki | Etsuko Kamijima | Hiroshi Homma | Toshio Kinoshita
Volume: 2
Issue: 10
Year: 2003
Quantum Chemical Calculations for Protonated Rhodopsin and Considerations on the Transduction Process in the Retina

Author(s): Melissa Fabíola S. Pinto | Milan Trsic
Volume: 3
Issue: 1
Year: 2004
Low-Lying Transition-Allowed States of Tube-Like Fullerenes C60+10n

Author(s): Yasushi Nomura | Hiroya Fujita | Susumu Narita | Tai-ichi Shibuya
Volume: 3
Issue: 1
Year: 2004
Structure and Dipole Moment of Catechol in Hydroxylic Solvents

Author(s): Roxana A. Rudyk | María A. A. Molina | María I. Gómez | Sonia E. Blanco | Ferdinando H. Ferretti
Volume: 3
Issue: 1
Year: 2004
Interconversion of Singlet Indium Subhydride Isomers: Theoretical Study

Author(s): Jerzy Moc | Maria Wierzejewska
Volume: 3
Issue: 1
Year: 2004
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies

Author(s): Berenice da Silva Junkes | Renata Dias de Mello Castanho Amboni | Rosendo Augusto Yunes | Vilma Edite Fonseca Heinzen
Volume: 2
Issue: 1
Year: 2003
Theoretical Study on Photoinduced Color Change and Charge Transfer of Methylviologen

Author(s): Toshimasa Ishida | Makoto Murakami | Go Watanabe | Hirofumi Yoshikawa | Shin-ichi Nishikiori
Volume: 2
Issue: 1
Year: 2003
Proton Transfer Reactions of R-OH•(H2O)n (R = H5C2 and C6H5, n = 2, 3, 4, 6 and 12). A Computational Study

Author(s): Shinichi Yamabe | Noriko Tsuchida
Volume: 2
Issue: 1
Year: 2003
Three-dimensional Pharmacophore Hypotheses of Octopamine Receptor Responsible for the Inhibition of Sex-pheromone Production in Plodia interpunctella

Author(s): Akinori Hirashima | Tomohiko Eiraku | Eiichi Kuwano | Eiji Taniguchi | Morifusa Eto
Volume: 1
Issue: 1
Year: 2002
Toroidal Fullerenes from Square Tiled Tori

Author(s): Mircea V. Diudea | Ioan Silaghi-Dumitrescu | Bazil Parv
Volume: 1
Issue: 1
Year: 2002
Hartree-Fock Equation for Hole States: Extension of the Variational Meaning of Koopmans' Theorem to Many-Electron Ionization

Author(s): Katsuhisa Ohta | Yuki Kamimae | Yukie Okuyama
Volume: 2
Issue: 1
Year: 2003
Hydrogen Bonding Patterns in Water Clusters: Trimer, Tetramer and Pentamer

Author(s): Toshiko Miyake | Misako Aida
Volume: 2
Issue: 1
Year: 2003
There Are No Antiaromatic Molecules in Interstellar Space

Author(s): Jun-ichi Aihara | Mutsumi Hirama
Volume: 1
Issue: 1
Year: 2002
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