International Journal of Molecular Sciences - oalib

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International Journal of Molecular Sciences

ISSN Print: 1422-0067

ISSN Online:

主页: http://www.mdpi.com/journal/ijms

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Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions

Claudia G. Giribet,Martin C. Ruiz de Azua,Celia V. Vizioli,Claudio N. Cavasotto

Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach

D. L. Cooper,P. C. Stancil,A. R. Turner,J. G. Wang,N. J. Clarke,B. Zygelman

Highlights in Solute-Solvent Interactions

W. Linert

The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study

K. R. S. Chandrakumar,Sourav Pal

The Law of Mass Action

Shu-Kun Lin

Special Issue on Application of Density Functional Theory in Chemical Reactions

Abhijit Chatterjee

Studies of Electron Capture by Multiply Charged Ions from Molecules using Translational Energy Spectroscopy

D. M. Kearns,R. W. McCullough,H. B. Gilbody

Charge Exchange in Low-Energy H, D + C4+ Collisions with Full Account of Electron Translation

L. F. Errea,A. Macías,L. Méndez,I. Rabadán,A. Riera

Charge Exchange in Low-Energy H, D + C4+ Collisions with Full Account of Electron Translation

A. K. Belyaev,J. Grosser,J. Liévin,N. Vaeck

Rate Coefficient Determination in Charge Transfer Reactions

Marie-Christine Bacchus-Montabonel,Ezinvi Balo？tcha,Michèle Desouter-Lecomte,Nathalie Vaeck

Mercury Induces Cytotoxicity and Transcriptionally Activates Stress Genes in Human Liver Carcinoma (HepG2) Cells

Dwayne J. Sutton,Paul B. Tchounwou,Nanuli Ninashvili,Elaine Shen

Multi-state Multireference Rayleigh–Schr？dinger Perturbation Theory for Mixed Electronic States: Second and Third Order

Isaiah Shavitt

State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results

Marcel Nooijen

Transcriptional Activation of Stress Genes and Cytotoxicity in Human Liver Carcinoma (HepG2) Cells Exposed to Pentachlorophenol

Waneene C. Dorsey,Paul B. Tchounwou,Ali B. Ishaque,Elaine Shen

The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances

Piotr Piecuch,Karol Kowalski

Higher Energy Derivatives in Hilbert Space Multi-Reference Coupled Cluster Theory : A Constrained Variational Approach

K. R. Shamasundar,Sourav Pal

Reverse Phase Thin Layer Chromatography of Aminoalkanethiosulfuric Acids, Mercaptoalkanamines and Aminoalkyl Disulfides

Maria Das Gra？as Cardoso,David Lee Nelson,Ant？nia Tavares do Amaral,Custódio Donizete Dos Santos,Alcilene De Abreu Pereira,Ana Cláudia Barneche De Oliveira

Quantum Chemical and FTIR Spectroscopic Studies on the Linkage Isomerism of Carbon Monoxide in Alkali-Metal-Exchanged Zeolites: A Review of Current Research

C. Otero Areán,G. Turnes Palomino,A. A. Tsyganenko,E. Garrone

Post Hartree–Fock and DFT Studies on Pyrrole···Nitrogen and Pyrrole···Carbon Monoxide Molecules

R. Kanakaraju,P. Kolandaivel

A Protons Exchanged Montmorillonite Clay as an Efficient Catalyst for the Reaction of Isobutylene Polymerization

Amine Harrane,Rachid Meghabar,Mohammed Belbachir

Effect of Turmerin on Endothelial Denudation by Air Drying

H. H. P. Cohly,C. Hammet,M. F. Angel,V. Kanji,A. Taylor,H. Benghuzzi,A. K. Markov

Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii

Dulal C. Ghosh,Raka Biswas

Conservation Equations for Chemical Elements in Fluids with Chemical Reactions

E. Pi？a,S.M.T. De la Selva

Genotoxic Pyrrolizidine Alkaloids — Mechanisms Leading to DNA Adduct Formation and Tumorigenicity

Peter P. Fu,Qingsu Xia,Ge Lin,Ming W. Chou

Charge Transfer in Ionic and Molecular Systems

Marie-Christine Bacchus-Montabonel

To Multireference or not to Multireference: That is the Question?

Rodney J. Bartlett

On the Estimation of the Remainder Term in M？ller-Plesset MP2 Theory from Limited Configuration Interaction

I. Hubac,S. Wilson

Use of a New Cluster Ansatz to Treat Strong Relaxation and Correlation Effects: A Direct Method for Energy Differences

Debasis Jana,Uttam Sinha Mahapatra,Debashis Mukherjee

State-specific Multi-reference Perturbation Theories with Relaxed Coefficients: Molecular Applications

Pradipta Ghosh,Sudip Chattopadhyay,Debasis Jana,Debashis Mukherjee

Effect of Organic Solvents and Biologically Relevant Ions on the Light-Induced DNA Cleavage by Pyrene and Its Amino and Hydroxy Derivatives

Shiming Dong,Shuguang Wang,Gernerique Stewart,Huey-Min Hwang,Peter P. N. Fu,Hongtao Yu

Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory

Dieter Cremer,Michael Filatov,Victor Polo,Elfi Kraka,Sason Shaik

Special Issue on Recent Advances in Environmental Health Research: Health Disparities, Toxicology and Carcinogenesis

Paul B. Tchounwou,Hongtao Yu

A Message from the Director

Sidney A. McNairy

Alignment-Dependent Atomic Model for Electron Transfer in Ion-Molecule Collisions

C. D. Lin,Ingrid Reiser

Electron Capture in Collisions of Slow Highly Charged Ions with an Atom and a Molecule: Processes and Fragmentation Dynamics

Fran？ois Frémont,Guillaume Laurent,Jimmy Rangama,Przemyslaw Sobocinski,Medhi Tarisien,Lamri Adoui,Amine Cassimi,Jean-Yves Chesnel,Xavier Fléchard,Dominique Hennecart,Xavier Husson

Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?

Jürgen Gr？fenstein,Elfi Kraka,Michael Filatov,Dieter Cremer

First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.

Mauro Boero,Kiyoyuki Terakura,Michele Parrinello

Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach

P. K. Chattaraj,B. Maiti

The O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT Study

Asit K. Chandra,Tadafumi Uchimaru

Health Risk Assessment of Pesticide Usage in Menia El-Kamh Province of Sharkia Governorate in Egypt

Paul B. Tchounwou,Bassem A. Ashour,Curtina Moreland-Young,Didair A. Ragheb,Ahmed A. Romeh,El-Adarosy Goma,Sayed El-Sheikh,Frances P. Lidell,Olurominiyi Ibitayo,Jean-Claude Assad

Methyl Parathion Masks Withdrawal from Physical Dependence on Morphine

Hong Zhu,Ing K. Ho,Robert E. Kramer,Rodney C. Baker,Robin W. Rockhold

Functionally-Impaired HIV-1 Nef Alleles from a Mother-Child Transmission Pair

William W. Roth,Mafhuz Khan,Romas Geleziunas,Harold G. Stringer,Jalal A. Zuberi,Warner C. Greene,Michael Powell,Vincent C. Bond

Single Electron Capture in Slow Collisions of Doubly Charged Ions with Dinuclear Molecules

Mihaela Albu,Libor Mrazek,Friedrich Aumayr,Hannspeter Winter

Pilot Study: A Non-Invasive Urine Test for Potential Prostate Abnormalities

H. H. P. Cohly,M. S. Koelle,M. F. Angel,S. K. Das,W. B. Shingleton

SELDI-TOF-MS Analysis of Transcriptional Activation Protein Binding to Response Elements Regulating Carcinogenesis Enzymes

Steve R. Bischoff,Mahfuz B. Kahn,Michael D. Powell,Ward G. Kirlin

Ab Initio Calculations of Co Shielding in Model Complexes

Elaine A. Moore

From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

Feng-Yin Li,Likey Chen,Chung-Yuan Mou,Shie-Ming Peng,Yu Wang

Interaction Energy Analysis of Nonclassical Antifolates with Pneumocystis carinii Dihydrofolate Reductase

Conrad Pitts,Jian Yin,Donnell Bowen,Celia J. Maxwell,William M. Southerland

Expression of Chemokines, MIP-1alpha and RANTES in Caprine Lentiviral Infection and Their Influence on Viral Replication

S. Punna,A. K. Jones,P. G. Reddy

Effect of Dissolved Humic Substances on the Photochemical Degradation Rate of 1-Aminopyrene and Atrazine

Kui Zeng,Huey-min Hwang,Hongtao Yuzuri

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