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The Inhibition of Mild Steel Corrosion in 1 N HCl by Imidazole Derivatives

The Inhibition of Mild Steel Corrosion in 1 N HCl by Imidazole Derivatives
Patel, NS; Jauhari, S; Mehta, GN
ACTA CHIMICA SLOVENICA 57 (2): 297-304 2010

Fullerene-based one-dimensional crystalline nanopolymer formed through topochemical transformation of the parent nanowire

Fullerene-based one-dimensional crystalline nanopolymer formed through topochemical transformation of the parent nanowire
Geng, JF; Solov'yov, IA; Reid, DG; et al.
PHYSICAL REVIEW B 81 (21): Art. No. 214114 JUN 17 2010

2D and 3D QSAR Studies of the Receptor Binding Affinity of Progestins

2D and 3D QSAR Studies of the Receptor Binding Affinity of Progestins
Veras, LD; Arakawa, M; Funatsu, K; et al.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY 21 (5): 872-881 2010

Theoretical Studies on Conformational Features of Poly(lactic acid) Chain Containing a Racemic Unit

Theoretical Studies on Conformational Features of Poly(lactic acid) Chain Containing a Racemic Unit
Inai, Y; Ogawa, H
KOBUNSHI RONBUNSHU 67 (3): 214-223 2010

Towards Mechanosynthesis of Diamondoid Structures: IV. The Strategy for Preliminary Implementation of Ellenbogen's "Matter as Software" Concept

Towards Mechanosynthesis of Diamondoid Structures: IV. The Strategy for Preliminary Implementation of Ellenbogen's "Matter as Software" Concept
Herman, A
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 7 (6): 1000-1010 JUN 2010

Antimicrobial Properties of 4-Aryl-3-(2-methyl-furan-3-yl)-Delta(2)-1,2,4-triazoline-5-thiones

Antimicrobial Properties of 4-Aryl-3-(2-methyl-furan-3-yl)-Delta(2)-1,2,4-triazoline-5-thiones
Siwek, A; Wujec, M; Stefanska, J; et al.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 184 (12): 3149-3159 2009

Accurate Conformation-Dependent Molecular Electrostatic Potentials for High-Throughput In Silico Drug Discovery

Accurate Conformation-Dependent Molecular Electrostatic Potentials for High-Throughput In Silico Drug Discovery
Puranen, JS; Vainio, MJ; Johnson, MS
JOURNAL OF COMPUTATIONAL CHEMISTRY 31 (8): 1722-1732 JUN 2010

Conformational preferences of sterically congested 2-imidazolidinone using X-ray analysis and computational studies. Part 1: Trans-1-acetyl-4,5-di-tert-butyl-2-imidazolidinone

Conformational preferences of sterically congested 2-imidazolidinone using X-ray analysis and computational studies. Part 1: Trans-1-acetyl-4,5-di-tert-butyl-2-imidazolidinone
Abdel-Aziz, AAM; Al-Omar, MA; El-Azab, AS; et al.
JOURNAL OF MOLECULAR STRUCTURE 969 (1-3): 145-154 APR 22 2010

X-ray structure, semi-empirical MO calculations and pi-electron delocalization of 1-cyanoacetyl-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1H-pyrazoles

X-ray structure, semi-empirical MO calculations and pi-electron delocalization of 1-cyanoacetyl-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1H-pyrazoles
Martins, MAP; Moreira, DN; Frizzo, CP; et al.
JOURNAL OF MOLECULAR STRUCTURE 969 (1-3): 111-119 APR 22 2010

Structure and spectal properties of cinnamoyl pyrones and their vinylogs

Structure and spectal properties of cinnamoyl pyrones and their vinylogs
Tykhanov, DA; Serikova, II; Yaremenko, FG; et al.
CENTRAL EUROPEAN JOURNAL OF CHEMISTRY 8 (2): 347-355 APR 2010

Two-Photon Absorption by Fluorene Derivatives: Systematic Molecular Design

Two-Photon Absorption by Fluorene Derivatives: Systematic Molecular Design
Moura, GLC; Simas, AM
JOURNAL OF PHYSICAL CHEMISTRY C 114 (13): 6106-6116 APR 8 2010

Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution - a comparison and validation of semi-empirical methods

Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution - a comparison and validation of semi-empirical methods
Justino, GC; Vieira, AJSC
JOURNAL OF MOLECULAR MODELING 16 (5): 863-876 MAY 2010

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Absolute configuration determination of isoflavan-4-ol stereoisomers

Absolute configuration determination of isoflavan-4-ol stereoisomers
Kim, M; Won, D; Han, J
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 20 (15): 4337-4341 AUG 1 2010

Enzymatic synthesis of oligoesculin: structure and biological activities characterizations

Enzymatic synthesis of oligoesculin: structure and biological activities characterizations
Anthoni, J; Humeau, C; Maia, ER; et al.
EUROPEAN FOOD RESEARCH AND TECHNOLOGY 231 (4): 571-579 AUG 2010

4-Aminoethylamino-emodin - a novel potent inhibitor of GSK-3 beta - acts as an insulin-sensitizer avoiding downstream effects of activated beta-catenin

4-Aminoethylamino-emodin - a novel potent inhibitor of GSK-3 beta - acts as an insulin-sensitizer avoiding downstream effects of activated beta-catenin
Gebhardt, R; Lerche, KS; Gotschel, F; et al.
JOURNAL OF CELLULAR AND MOLECULAR MEDICINE 14 (6): 1276-1293 JUN 2010

Proximity vs. strain in intramolecular ring-closing reactions

Proximity vs. strain in intramolecular ring-closing reactions
Karaman, R
MOLECULAR PHYSICS 108 (13): 1723-1730 2010

Theoretical conformational analysis of rutin

Theoretical conformational analysis of rutin
Matteini, P; Goti, A; Agati, G
MONATSHEFTE FUR CHEMIE 141 (7): 793-800 JUL 2010

A comparative QM/MM study of the reaction mechanism of the Hepatitis C virus NS3/NS4A protease with the three main natural substrates NS5A/5B, NS4B/5A and NS4A/4B

A comparative QM/MM study of the reaction mechanism of the Hepatitis C virus NS3/NS4A protease with the three main natural substrates NS5A/5B, NS4B/5A and NS4A/4B
Rodriguez, A; Oliva, C; Gonzalez, M
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12 (28): 8001-8015 2010

Insights through AM1 calculations into the structural requirement of 3,4,6-substituted-2-quinolone analogs towards FMS kinase inhibitory activity

Insights through AM1 calculations into the structural requirement of 3,4,6-substituted-2-quinolone analogs towards FMS kinase inhibitory activity
Gupta, AK; Sabarwal, N; Agrawal, YP; et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 45 (8): 3472-3479 AUG 2010

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions
Cembran, A; Payaka, A; Lin, YL; et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2242-2251 JUL 2010

A New Empirical Correction to the AM1 Method for Macromolecular Complexes

A New Empirical Correction to the AM1 Method for Macromolecular Complexes
Foster, ME; Sohlberg, K
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2153-2166 JUL 2010

Formation Enthalpies of Ions: Routine Prediction Using Atom Equivalents

Formation Enthalpies of Ions: Routine Prediction Using Atom Equivalents
Mathieu, D; Pipeau, Y
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2126-2139 JUL 2010

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Freire, RO; Simas, AM
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2019-2023 JUL 2010

Approximate Multiconfigurational Treatment of Spin-Coupled Metal Complexes

Approximate Multiconfigurational Treatment of Spin-Coupled Metal Complexes
Arantes, GM; Taylor, PR
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 1981-1989 JUL 2010

Isotopic effect and temperature dependent intramolecular excitation energy transfer in a model donor-acceptor dyad

Isotopic effect and temperature dependent intramolecular excitation energy transfer in a model donor-acceptor dyad
Singh, J; Bittner, ER
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12 (27): 7418-7426 2010

Size Dependence of Nanoscale Confinement on Chiral Transformation

Size Dependence of Nanoscale Confinement on Chiral Transformation
Wang, ZG; Wang, CL; Xiu, P; et al.
CHEMISTRY-A EUROPEAN JOURNAL 16 (22): 6482-6487 2010

Diarylaniline Derivatives as a Distinct Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors

Diarylaniline Derivatives as a Distinct Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors
Qin, BJ; Jiang, XK; Lu, H; et al.
JOURNAL OF MEDICINAL CHEMISTRY 53 (13): 4906-4916 JUL 8 2010

A MOLECULAR RECOGNITION MODEL FOR ENANTIOSELECTIVITY AND AUTOINDUCTION IN CYANOHYDRIN FORMATION CATALYZED BY CYCLO[(S)-HIS-(S)-PHE]

A MOLECULAR RECOGNITION MODEL FOR ENANTIOSELECTIVITY AND AUTOINDUCTION IN CYANOHYDRIN FORMATION CATALYZED BY CYCLO[(S)-HIS-(S)-PHE]
Wang, JH
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 9 (2): 495-510 APR 2010

Self-Assembly of Structurally Persistent Micelles Is Controlled by Specific-Ion Effects and Hydrophobic Guests

Self-Assembly of Structurally Persistent Micelles Is Controlled by Specific-Ion Effects and Hydrophobic Guests
Jager, CM; Hirsch, A; Schade, B; et al.
LANGMUIR 26 (13): 10460-10466 JUL 6 2010

Quantitative analysis of the effect of tubulin isotype expression on sensitivity of cancer cell lines to a set of novel colchicine derivatives

Quantitative analysis of the effect of tubulin isotype expression on sensitivity of cancer cell lines to a set of novel colchicine derivatives
Tseng, CY; Mane, JY; Winter, P; et al.
MOLECULAR CANCER 9: Art. No. 131 MAY 30 2010

Computational Study on the Interaction of N1 Substituted Pyrazole Derivatives with B-Raf Kinase: An Unusual Water Wire Hydrogen-Bond Network and Novel Interactions at the Entrance of the Active Site

Computational Study on the Interaction of N1 Substituted Pyrazole Derivatives with B-Raf Kinase: An Unusual Water Wire Hydrogen-Bond Network and Novel Interactions at the Entrance of the Active Site
Alzate-Morales, JH; Vergara-Jaque, A; Caballero, J
JOURNAL OF CHEMICAL INFORMATION AND MODELING 50 (6): 1101-1112 JUN 2010

Organic Field-Effect Transistor Materials Based on Cycloalkane-Capped Tetrathiapentalene Derivatives

Organic Field-Effect Transistor Materials Based on Cycloalkane-Capped Tetrathiapentalene Derivatives
Bando, Y; Shirahata, T; Wada, H; et al.
JAPANESE JOURNAL OF APPLIED PHYSICS 49 (1): Art. No. 01AB10 Sp. Iss. SI 2010

The role of structural chemistry in the inhibitive performance of some aminopyrimidines on the corrosion of steel

The role of structural chemistry in the inhibitive performance of some aminopyrimidines on the corrosion of steel
Masoud, MS; Awad, MK; Shaker, MA; et al.
CORROSION SCIENCE 52 (7): 2387-2396 JUL 2010

A time-dependent semiempirical approach to determining excited states

A time-dependent semiempirical approach to determining excited states
Bartell, LA; Wall, MR; Neuhauser, D
JOURNAL OF CHEMICAL PHYSICS 132 (23): Art. No. 234106 JUN 21 2010

Effects of substitution on the effective molarity (EM) for five membered ring-closure reactions - A computational approach

Effects of substitution on the effective molarity (EM) for five membered ring-closure reactions - A computational approach
Karaman, R
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 939 (1-3): 69-74 JAN 15 2010

Theoretical study of the interaction pattern and the binding affinity between procaine and DNA bases

Theoretical study of the interaction pattern and the binding affinity between procaine and DNA bases
Lv, G; Chen, ZX; Zheng, J; et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 939 (1-3): 44-52 JAN 15 2010

The effect of complementary units on the stability of higher fullerenes C-84

The effect of complementary units on the stability of higher fullerenes C-84
Suh, SH; Bae, JY; Jeong, SW; et al.
JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS 12 (5): 1139-1146 MAY 2010

Theoretical Study of the Catalytic Mechanism of DNA-(N4-Cytosine)-Methyltransferase from the Bacterium Proteus vulgaris

Theoretical Study of the Catalytic Mechanism of DNA-(N4-Cytosine)-Methyltransferase from the Bacterium Proteus vulgaris
Aranda, J; Roca, M; Lopez-Canut, V; et al.
JOURNAL OF PHYSICAL CHEMISTRY B 114 (25): 8467-8473 JUL 1 2010

Synthesis and fluorescence and electrochemical properties of D-pi-A structural isomers of benzofuro[2,3-c]oxazolo[4,5-a]carbazole-type and benzofuro[2,3-c]oxazolo[5,4-a]carbazole-type fluorescent dyes

Synthesis and fluorescence and electrochemical properties of D-pi-A structural isomers of benzofuro[2,3-c]oxazolo[4,5-a]carbazole-type and benzofuro[2,3-c]oxazolo[5,4-a]carbazole-type fluorescent dyes
Ooyama, Y; Ito, G; Kushimoto, K; et al.
ORGANIC & BIOMOLECULAR CHEMISTRY 8 (12): 2756-2770 JUN 21 2010

On the Importance of Lennard-Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution

On the Importance of Lennard-Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution
Koyano, Y; Takenaka, N; Nakagawa, Y; et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 83 (5): 486-494 MAY 15 2010

New in vitro dermal absorption database and the prediction of dermal absorption under finite conditions for risk assessment purposes

New in vitro dermal absorption database and the prediction of dermal absorption under finite conditions for risk assessment purposes
Buist, HE; van Burgsteden, JA; Freidig, AP; et al.
REGULATORY TOXICOLOGY AND PHARMACOLOGY 57 (2-3): 200-209 JUL-AUG 2010

Calculations of NMR Chemical Shifts for the RnSnCl4-n Molecules (R = Me, Et)

Calculations of NMR Chemical Shifts for the RnSnCl4-n Molecules (R = Me, Et)
Matczak, P
MAIN GROUP METAL CHEMISTRY 32 (6): 309-320 2009

Fullerene-based one-dimensional crystalline nanopolymer formed through topochemical transformation of the parent nanowire

Fullerene-based one-dimensional crystalline nanopolymer formed through topochemical transformation of the parent nanowire
Geng, JF; Solov'yov, IA; Reid, DG; et al.
PHYSICAL REVIEW B 81 (21): Art. No. 214114 JUN 17 2010

DFT Based QSAR Study of Enzyme Ribonucleoside Diphosphate Reductase

DFT Based QSAR Study of Enzyme Ribonucleoside Diphosphate Reductase
Ansari, M; Khan, AKR; Khan, SA
E-JOURNAL OF CHEMISTRY 7 (3): 953-961 JUL-SEP 2010

Surface behavior of a model surfactant: A theoretical simulation study

Surface behavior of a model surfactant: A theoretical simulation study
Yuan, SM; Yan, H; Lv, K; et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE 348 (1): 159-166 AUG 1 2010

New N-aryloxy-phthalimide derivatives. Synthesis, physico-chemical properties, and QSPR studies

New N-aryloxy-phthalimide derivatives. Synthesis, physico-chemical properties, and QSPR studies
Tudose, M; Badea, FD; Caproiu, MT; et al.
CENTRAL EUROPEAN JOURNAL OF CHEMISTRY 8 (4): 789-796 AUG 2010

Implementing Quantum Mechanics into Molecular Mechanics-Combined QM/MM Modeling Methods

Implementing Quantum Mechanics into Molecular Mechanics-Combined QM/MM Modeling Methods
Tu, Y; Laaksonen, A
ADVANCES IN QUANTUM CHEMISTRY, VOL 59 59: 1-15 2010

Peptide fragmentation as an approach in modeling of an active peptide and designing a competitive inhibitory peptide for HMG-CoA reductase

Peptide fragmentation as an approach in modeling of an active peptide and designing a competitive inhibitory peptide for HMG-CoA reductase
Pak, VV; Koo, M; Kwon, DY; et al.
BIOORGANIC & MEDICINAL CHEMISTRY 18 (12): 4300-4309 JUN 15 2010

Quantum-chemical calculations of spectroscopic, electric and thermochemical properties of some n-butyltin compounds

Quantum-chemical calculations of spectroscopic, electric and thermochemical properties of some n-butyltin compounds
Matczak, P
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 950 (1-3): 83-92 JUN 30 2010

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
Klauda, JB; Venable, RM; Freites, JA; et al.
JOURNAL OF PHYSICAL CHEMISTRY B 114 (23): 7830-7843 JUN 17 2010

1,3-Thiazolium-5-thiolates Mesoionic Compounds: Semiempirical Evaluation of their First Static Hyperpolarizabilities and Synthesis of New Examples

1,3-Thiazolium-5-thiolates Mesoionic Compounds: Semiempirical Evaluation of their First Static Hyperpolarizabilities and Synthesis of New Examples
Lyra, BF; de Morais, SA; Rocha, GB; et al.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY 21 (5): 934-940 2010

STM and HREELS investigation of gas phase silanization on hydroxylated Si(100)

STM and HREELS investigation of gas phase silanization on hydroxylated Si(100)
Fan, C; Lopinski, GP
SURFACE SCIENCE 604 (11-12): 996-1001 JUN 15 2010

An efficient solvent-free synthesis of NH-pyrazoles from beta-dimethylaminovinylketones and hydrazine on grinding

An efficient solvent-free synthesis of NH-pyrazoles from beta-dimethylaminovinylketones and hydrazine on grinding
Longhi, K; Moreira, DN; Marzari, MRB; et al.
TETRAHEDRON LETTERS 51 (24): 3193-3196 JUN 16 2010

Triply bridged (1,3,5) cyclophanes from cystine and lanthionine linkers-a comparison

Triply bridged (1,3,5) cyclophanes from cystine and lanthionine linkers-a comparison
Ranganathan, S; Venkateshwarlu, P; Babu, SM; et al.
TETRAHEDRON 66 (22): 3923-3929 MAY 29 2010

Efficient Blue-Light-Emitting Polymer Heterostructure Devices: The Fabrication of Multilayer Structures from Orthogonal Solvents

Efficient Blue-Light-Emitting Polymer Heterostructure Devices: The Fabrication of Multilayer Structures from Orthogonal Solvents
Sax, S; Rugen-Penkalla, N; Neuhold, A; et al.
ADVANCED MATERIALS 22 (18): 2087-+ MAY 11 2010

Synthesis and anti-inflammatory activity of new arylidene-thiazolidine-2,4-diones as PPAR gamma ligands

Synthesis and anti-inflammatory activity of new arylidene-thiazolidine-2,4-diones as PPAR gamma ligands
Barros, CD; Amato, AA; de Oliveira, TB; et al.
BIOORGANIC & MEDICINAL CHEMISTRY 18 (11): 3805-3811 JUN 1 2010

Self-organizing molecular field analysis of 2,4-thiazolidinediones: A 3D-QSAR model for the development of human PTP1B inhibitors

Self-organizing molecular field analysis of 2,4-thiazolidinediones: A 3D-QSAR model for the development of human PTP1B inhibitors
Thareja, S; Aggarwal, S; Bhardwaj, TR; et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 45 (6): 2537-2546 JUN 2010

Synthesis and antitumor evaluation of novel cyclic arylsulfonylureas: ADME-T and pharmacophore prediction

Synthesis and antitumor evaluation of novel cyclic arylsulfonylureas: ADME-T and pharmacophore prediction
El-Deeb, IM; Bayoumi, SM; El-Sherbeny, MA; et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 45 (6): 2516-2530 JUN 2010

A computational study of the binding of 3-(arylidene) anabaseines to two major brain nicotinic acetylcholine receptors and to the acetylcholine binding protein

A computational study of the binding of 3-(arylidene) anabaseines to two major brain nicotinic acetylcholine receptors and to the acetylcholine binding protein
Slavov, SH; Radzvilovits, M; LeFrancois, S; et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 45 (6): 2433-2446 JUN 2010

The local electron affinity for non-minimal basis sets

The local electron affinity for non-minimal basis sets
Clark, T
JOURNAL OF MOLECULAR MODELING 16 (7): 1231-1238 JUL 2010

Grafting of oligo-N-vinyl carbazole on single walled carbon nanotubes

Grafting of oligo-N-vinyl carbazole on single walled carbon nanotubes
Zaidi, B; Bouzayen, N; Wery, J; et al.
JOURNAL OF MOLECULAR STRUCTURE 971 (1-3): 71-80 MAY 5 2010

Theoretical studies on the pK(a) values of perfluoroalkyl carboxylic acids

Theoretical studies on the pK(a) values of perfluoroalkyl carboxylic acids
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 949 (1-3): 60-69 JUN 15 2010

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Modelling of nanoparticles: approaches to morphology and evolution

Modelling of nanoparticles: approaches to morphology and evolution
Barnard, AS
REPORTS ON PROGRESS IN PHYSICS 73 (8): Art. No. 086502 AUG 2010

Molecular dynamic simulations of OH-stretching overtone induced photodissociation of fluorosulfonic and chlorosulfonic acid

Molecular dynamic simulations of OH-stretching overtone induced photodissociation of fluorosulfonic and chlorosulfonic acid
Gupta, P; Lane, JR; Kjaergaard, HG
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12 (29): 8277-8284 2010

Calculated Spectroscopy and Atmospheric Photodissociation of Phosphoric Acid

Calculated Spectroscopy and Atmospheric Photodissociation of Phosphoric Acid
Yekutiel, M; Lane, JR; Gupta, P; et al.
JOURNAL OF PHYSICAL CHEMISTRY A 114 (28): 7544-7552 JUL 22 2010

Conformational Studies on Rotenoid and Its Biosynthetic Implications

Conformational Studies on Rotenoid and Its Biosynthetic Implications
Silva, BHS; Vale, JKL; Barros, TG; et al.
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 7 (8): 1486-1489 AUG 2010

Velocity of Detonation-A Mathematical Model

Velocity of Detonation-A Mathematical Model
Turker, L
ACTA CHIMICA SLOVENICA 57 (2): 288-296 2010

The Formation of DNA Photodamage: The Role of Exciton Localization

The Formation of DNA Photodamage: The Role of Exciton Localization
Rossle, S; Friedrichs, J; Frank, I
CHEMPHYSCHEM 11 (9): 2011-2015 JUN 21 2010

Kinetics of Zn-5,15-Di(ortho-methyloxyphenyl)-2,8,12,18-Tetramethyl-3,7,13,17-Tetrabutylporphyrin Oxidation by Organic Peroxides in o-Xylene

Kinetics of Zn-5,15-Di(ortho-methyloxyphenyl)-2,8,12,18-Tetramethyl-3,7,13,17-Tetrabutylporphyrin Oxidation by Organic Peroxides in o-Xylene
Zaitseva, SV; Simonova, OR; Zdanovich, SA; et al.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY 55 (6): 959-966 JUN 2010

Quantum chemical treatment of beta-sitosterol molecule

Quantum chemical treatment of beta-sitosterol molecule
Kurban, S; Erkoc, F; Erkoc, S
PHARMACEUTICAL BIOLOGY 48 (6): 637-642 JUN 10 2010

Stability and Structure of Protonated Clusters of Ammonia and Water, H+(NH3)(m) (H2O)(n)

Stability and Structure of Protonated Clusters of Ammonia and Water, H+(NH3)(m) (H2O)(n)
Hvelplund, P; Kurten, T; Stochkel, K; et al.
JOURNAL OF PHYSICAL CHEMISTRY A 114 (27): 7301-7310 JUL 15 2010

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Freire, RO; Simas, AM
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2019-2023 JUL 2010

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions
Cembran, A; Payaka, A; Lin, YL; et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2242-2251 JUL 2010

A New Empirical Correction to the AM1 Method for Macromolecular Complexes

A New Empirical Correction to the AM1 Method for Macromolecular Complexes
Foster, ME; Sohlberg, K
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2153-2166 JUL 2010

Self-Assembly of Structurally Persistent Micelles Is Controlled by Specific-Ion Effects and Hydrophobic Guests

Self-Assembly of Structurally Persistent Micelles Is Controlled by Specific-Ion Effects and Hydrophobic Guests
Jager, CM; Hirsch, A; Schade, B; et al.
LANGMUIR 26 (13): 10460-10466 JUL 6 2010

MODELING OF ELECTRONIC PROPERTIES OF SILICON NANOPARTICLES WITH DENSE ATOMIC PACKING

MODELING OF ELECTRONIC PROPERTIES OF SILICON NANOPARTICLES WITH DENSE ATOMIC PACKING
Filippov, VV; Vlasov, AN
RUSSIAN PHYSICS JOURNAL 53 (1): 77-82 JUN 2010

A novel approach to the synthesis of 1,2,3-triazoles and their SAR studies

A novel approach to the synthesis of 1,2,3-triazoles and their SAR studies
Sharma, P; Kumar, A; Upadhyay, S; et al.
MEDICINAL CHEMISTRY RESEARCH 19 (6): 589-602 JUL 2010

A time-dependent semiempirical approach to determining excited states

A time-dependent semiempirical approach to determining excited states
Bartell, LA; Wall, MR; Neuhauser, D
JOURNAL OF CHEMICAL PHYSICS 132 (23): Art. No. 234106 JUN 21 2010

Improved Field-Effect Transistor Characteristics of an n-Type Semiconducting Thiophene/Phenylene Co-Oligomer

Improved Field-Effect Transistor Characteristics of an n-Type Semiconducting Thiophene/Phenylene Co-Oligomer
Yamao, T; Shimizu, Y; Kuriki, H; et al.
JAPANESE JOURNAL OF APPLIED PHYSICS 49 (1): Art. No. 01AB01 Sp. Iss. SI 2010

On the Importance of Lennard-Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution

On the Importance of Lennard-Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution
Koyano, Y; Takenaka, N; Nakagawa, Y; et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 83 (5): 486-494 MAY 15 2010

Structure of Zinc-5,15-di(o-methoxyphenyl)octaalkylporphyrines and Their Reaction with Organic Peroxides in the Presence of Pyridine

Structure of Zinc-5,15-di(o-methoxyphenyl)octaalkylporphyrines and Their Reaction with Organic Peroxides in the Presence of Pyridine
Zaitseva, SV; Simonova, OR; Koifman, OI
RUSSIAN JOURNAL OF GENERAL CHEMISTRY 80 (4): 849-856 APR 2010

Surface behavior of a model surfactant: A theoretical simulation study

Surface behavior of a model surfactant: A theoretical simulation study
Yuan, SM; Yan, H; Lv, K; et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE 348 (1): 159-166 AUG 1 2010

Quantitative structure-retention relationships of polycyclic aromatic hydrocarbons gas-chromatographic retention indices

Quantitative structure-retention relationships of polycyclic aromatic hydrocarbons gas-chromatographic retention indices
Drosos, JC; Viola-Rhenals, M; Vivas-Reyes, R
JOURNAL OF CHROMATOGRAPHY A 1217 (26): 4411-4421 JUN 25 2010

DFT Based QSAR Study of Enzyme Ribonucleoside Diphosphate Reductase

DFT Based QSAR Study of Enzyme Ribonucleoside Diphosphate Reductase
Ansari, M; Khan, AKR; Khan, SA
E-JOURNAL OF CHEMISTRY 7 (3): 953-961 JUL-SEP 2010

A lean methane premixed laminar flame doped with components of diesel fuel part III: Indane and comparison between n-butylbenzene, n-propylcyclohexane and indane

A lean methane premixed laminar flame doped with components of diesel fuel part III: Indane and comparison between n-butylbenzene, n-propylcyclohexane and indane
Pousse, E; Tian, ZY; Glaude, PA; et al.
COMBUSTION AND FLAME 157 (7): 1236-1260 JUL 2010

Direct quantum mechanical/molecular mechanical simulations of two-dimensional vibrational responses: N-methylacetamide in water

Direct quantum mechanical/molecular mechanical simulations of two-dimensional vibrational responses: N-methylacetamide in water
Jeon, J; Cho, M
NEW JOURNAL OF PHYSICS 12: Art. No. 065001 JUN 4 2010

Combating oxidative stress in epilepsy: Design, synthesis, quantum chemical studies and anticonvulsant evaluation of 1-(substituted benzylidene/ethylidene)-4-(naphthalen-1-yl)semicarbazides

Combating oxidative stress in epilepsy: Design, synthesis, quantum chemical studies and anticonvulsant evaluation of 1-(substituted benzylidene/ethylidene)-4-(naphthalen-1-yl)semicarbazides
Azam, F; El-gnidi, BA; Alkskas, IA
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 45 (7): 2817-2826 JUL 2010

Implementing Quantum Mechanics into Molecular Mechanics-Combined QM/MM Modeling Methods

Implementing Quantum Mechanics into Molecular Mechanics-Combined QM/MM Modeling Methods
Tu, Y; Laaksonen, A
ADVANCES IN QUANTUM CHEMISTRY, VOL 59 59: 1-15 2010

Tetradentate diamido-bis-sulfide ligands on the base of o-aminobenzenethiol and their complexation with Ni-II, Co-II, Cu-II chlorides in DMF solution and on the gold electrode surface

Tetradentate diamido-bis-sulfide ligands on the base of o-aminobenzenethiol and their complexation with Ni-II, Co-II, Cu-II chlorides in DMF solution and on the gold electrode surface
Beloglazkina, EK; Majouga, AG; Moiseev, FS; et al.
RUSSIAN CHEMICAL BULLETIN 58 (8): 1707-1712 AUG 2009

Solvent Effect on the Reduction Potential of Anthraquinones Derivatives. The Experimental and Computational Studies

Solvent Effect on the Reduction Potential of Anthraquinones Derivatives. The Experimental and Computational Studies
Ajloo, D; Yoonesi, B; Soleymanpour, A
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE 5 (4): 459-477 APR 2010

A Theoretical Investigation on the Structures, Densities, Detonation Properties, and Pyrolysis Mechanism of the Nitro Derivatives of Phenols

A Theoretical Investigation on the Structures, Densities, Detonation Properties, and Pyrolysis Mechanism of the Nitro Derivatives of Phenols
Wang, GX; Gong, XD; Liu, Y; et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110 (9): 1691-1701 AUG 5 2010

The local electron affinity for non-minimal basis sets

The local electron affinity for non-minimal basis sets
Clark, T
JOURNAL OF MOLECULAR MODELING 16 (7): 1231-1238 JUL 2010

Short and symmetrical OHO hydrogen bond in bis(quinuclidine betaine) hydrochloride

Short and symmetrical OHO hydrogen bond in bis(quinuclidine betaine) hydrochloride
Dega-Szafran, Z; Katrusiak, A; Szafran, M
JOURNAL OF MOLECULAR STRUCTURE 971 (1-3): 1-7 MAY 5 2010

Theoretical studies on the pK(a) values of perfluoroalkyl carboxylic acids

Theoretical studies on the pK(a) values of perfluoroalkyl carboxylic acids
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 949 (1-3): 60-69 JUN 15 2010

Theoretical Study of Phosphodiester Hydrolysis in Nucleotide Pyrophosphatase/Phosphodiesterase. Environmental Effects on the Reaction Mechanism

Theoretical Study of Phosphodiester Hydrolysis in Nucleotide Pyrophosphatase/Phosphodiesterase. Environmental Effects on the Reaction Mechanism
Lopez-Canut, V; Roca, M; Bertran, J; et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 132 (20): 6955-6963 MAY 26 2010

TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS

TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS
Lukes, V; Solc, R; Barbatti, M; et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 9 (1): 249-263 FEB 2010

Coordination properties of (chloro)aluminum-5,15-diphenyloctaalkylporphyrin in the reactions with small organic molecules

Coordination properties of (chloro)aluminum-5,15-diphenyloctaalkylporphyrin in the reactions with small organic molecules
Zaitseva, SV; Zdanovich, SA; Koifman, OI
RUSSIAN JOURNAL OF COORDINATION CHEMISTRY 36 (5): 323-329 MAY 2010

On the Domain Structure of Spin Density on Hexagulene Polyaromatic Hydrocarbon Clusters

On the Domain Structure of Spin Density on Hexagulene Polyaromatic Hydrocarbon Clusters
Khavryuchenko, VD; Khavryuchenko, OV; Lisnyak, VV
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 7 (6): 982-987 JUN 2010

Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree-Fock theoretical study

Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree-Fock theoretical study
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 948 (1-3): 102-107 MAY 30 2010

Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes

Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes
Turker, L; Gumus, S
POLYCYCLIC AROMATIC COMPOUNDS 30 (2): 61-74 2010

A DFT Study on Push-Pull (Amino-Nitro) Fulminenes and Hexahelicenes

A DFT Study on Push-Pull (Amino-Nitro) Fulminenes and Hexahelicenes
Turker, L; Bayar, CC; Balaban, AT
POLYCYCLIC AROMATIC COMPOUNDS 30 (2): 91-111 2010

Influence of odd and even number of Stone-Wales defects on the fracture behaviour of an armchair single-walled carbon nanotube under axial and torsional strain

Influence of odd and even number of Stone-Wales defects on the fracture behaviour of an armchair single-walled carbon nanotube under axial and torsional strain
Talukdar, K; Mitra, AK
MOLECULAR SIMULATION 36 (6): 409-417 2010

Electronic state of carbon in nanostructured composites produced by co-carbonization of aromatic heavy oil and ferrocene

Electronic state of carbon in nanostructured composites produced by co-carbonization of aromatic heavy oil and ferrocene
Bulusheva, LG; Okotrub, AV; Fedoseeva, YV; et al.
MATERIALS CHEMISTRY AND PHYSICS 122 (1): 146-150 JUL 1 2010

H-1 NMR Spectroscopic and Quantum Chemical Studies on a Poly(ester amide) Model Compound: N-alpha-Benzoyl-L-Argininate Ethyl Ester Chloride. Structural Preferences for the Isolated Molecule and in Solution

H-1 NMR Spectroscopic and Quantum Chemical Studies on a Poly(ester amide) Model Compound: N-alpha-Benzoyl-L-Argininate Ethyl Ester Chloride. Structural Preferences for the Isolated Molecule and in Solution
Fonseca, AC; Jarmelo, S; Carvalho, RA; et al.
JOURNAL OF PHYSICAL CHEMISTRY B 114 (18): 6156-6164 MAY 13 2010

Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2

Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2
Silva-Junior, MR; Thiel, W
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (5): 1546-1564 MAY 2010

Synthesis and Spectroscopic and Computational Characterization of Zn4O(Alicyclic or Aromatic Carboxylate)(6) Complexes as Potential MOF Precursors

Synthesis and Spectroscopic and Computational Characterization of Zn4O(Alicyclic or Aromatic Carboxylate)(6) Complexes as Potential MOF Precursors
Otvos, SB; Berkesi, O; Kortvelyesi, T; et al.
INORGANIC CHEMISTRY 49 (10): 4620-4625 MAY 17 2010

Multidimensional Drug Design: Simultaneous Analysis of Binding and Relative Efficacy Profiles of N6-substituted-4'-thioadenosines A(3) Adenosine Receptor Agonists

Multidimensional Drug Design: Simultaneous Analysis of Binding and Relative Efficacy Profiles of N6-substituted-4'-thioadenosines A(3) Adenosine Receptor Agonists
Cruz-Monteagudo, M; Cordeiro, MNDS; Teijeira, M; et al.
CHEMICAL BIOLOGY & DRUG DESIGN 75 (6): 607-618 JUN 2010

Noncovalent Organocatalysis Based on Hydrogen Bonding: Elucidation of Reaction Paths by Computational Methods

Noncovalent Organocatalysis Based on Hydrogen Bonding: Elucidation of Reaction Paths by Computational Methods
Etzenbach-Effers, K; Berkessel, A
ASYMMETRIC ORGANOCATALYSIS 291: 1-27 2010

Molecular Reorientations of N-n-Hexyltetrachlorophthalimide Studied by H-1 NMR

Molecular Reorientations of N-n-Hexyltetrachlorophthalimide Studied by H-1 NMR
Holderna-Natkaniec, K; Jurga, K; Wozniak-Braszak, A; et al.
ACTA PHYSICA POLONICA A 117 (4): 537-548 APR 2010

Computational study on the carboligation reaction of acetohidroxyacid synthase: New approach on the role of the HEThDP- intermediate

Computational study on the carboligation reaction of acetohidroxyacid synthase: New approach on the role of the HEThDP- intermediate
Jana, G; Jimenez, V; Villa-Freixa, J; et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 78 (7): 1774-1788 MAY 15 2010

Reaction of rhodium trichloride with oxyethylated calix[4]resorcinarene

Reaction of rhodium trichloride with oxyethylated calix[4]resorcinarene
Guseva, EV; Kasymova, EM; Egorov, GV; et al.
RUSSIAN JOURNAL OF GENERAL CHEMISTRY 80 (3): 478-484 MAR 2010

Quantum-chemical study on the relation between thermodynamic parameters in the iodination of benzene with N-I and O-I reagents and pK (a) values of the corresponding NH and oh acids

Quantum-chemical study on the relation between thermodynamic parameters in the iodination of benzene with N-I and O-I reagents and pK (a) values of the corresponding NH and oh acids
Funk, AA; Chaikovskii, VK
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY 46 (4): 533-538 APR 2010

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Formation Enthalpies of Ions: Routine Prediction Using Atom Equivalents

Formation Enthalpies of Ions: Routine Prediction Using Atom Equivalents
Mathieu, D; Pipeau, Y
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2126-2139 JUL 2010

Thorpe-Ingold Acceleration of Oxirane Formation Is Mostly a Solvent Effect

Thorpe-Ingold Acceleration of Oxirane Formation Is Mostly a Solvent Effect
Kostal, J; Jorgensen, WL
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 132 (25): 8766-8773 JUN 30 2010

Exploring Solvent Effects upon the Menshutkin Reaction Using a Polarizable Force Field

Exploring Solvent Effects upon the Menshutkin Reaction Using a Polarizable Force Field
Acevedo, O; Jorgensen, WL
JOURNAL OF PHYSICAL CHEMISTRY B 114 (25): 8425-8430 JUL 1 2010

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study
Huenerbein, R; Schirmer, B; Moellmann, J; et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12 (26): 6940-6948 2010

Conformational Sampling of Macrocyclic Alkenes Using a Kennard Stone-Based Algorithm

Conformational Sampling of Macrocyclic Alkenes Using a Kennard Stone-Based Algorithm
Claeys, DD; Verstraelen, T; Pauwels, E; et al.
JOURNAL OF PHYSICAL CHEMISTRY A 114 (25): 6879-6887 JUL 1 2010

Theoretical studies on the pK(a) values of perfluoroalkyl carboxylic acids

Theoretical studies on the pK(a) values of perfluoroalkyl carboxylic acids
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 949 (1-3): 60-69 JUN 15 2010

Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree-Fock theoretical study

Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree-Fock theoretical study
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 948 (1-3): 102-107 MAY 30 2010

Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design

Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design
Zhang, XH; Gibbs, AC; Reynolds, CH; et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING 50 (4): 651-661 APR 2010

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A New Empirical Correction to the AM1 Method for Macromolecular Complexes

A New Empirical Correction to the AM1 Method for Macromolecular Complexes
Foster, ME; Sohlberg, K
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2153-2166 JUL 2010

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Freire, RO; Simas, AM
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (7): 2019-2023 JUL 2010

A Flavin-dependent Monooxygenase from Mycobacterium tuberculosis Involved in Cholesterol Catabolism

A Flavin-dependent Monooxygenase from Mycobacterium tuberculosis Involved in Cholesterol Catabolism
Dresen, C; Lin, LYC; D'Angelo, I; et al.
JOURNAL OF BIOLOGICAL CHEMISTRY 285 (29): 22264-22275 JUL 16 2010

Demethylation of theophylline(1,3-dimethylxanthine) to 1-methylxanthine: the first step of an antioxidising cascade

Demethylation of theophylline(1,3-dimethylxanthine) to 1-methylxanthine: the first step of an antioxidising cascade
Santos, PMP; Silva, SAG; Justino, GC; et al.
REDOX REPORT 15 (3): 138-144 JUN 2010

An analysis of the 'legal high' mephedrone

An analysis of the 'legal high' mephedrone
Gibbons, S; Zloh, M
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 20 (14): 4135-4139 JUL 15 2010

Kinetic and UV/Vis spectroscopic studies of the solvent influence on the cobalt(II)-acetylacetonate catalyzed cleavage of hydrogen peroxide

Kinetic and UV/Vis spectroscopic studies of the solvent influence on the cobalt(II)-acetylacetonate catalyzed cleavage of hydrogen peroxide
Pokutsa, A; Zaborovskiy, A; Maksym, D; et al.
REACTION KINETICS MECHANISMS AND CATALYSIS 100 (2): 309-323 AUG 2010

Manadoperoxides A-D from the Indonesian Sponge Plakortis cfr. simplex. Further Insights on the Structure-Activity Relationships of Simple 1,2-Dioxane Antimalarials

Manadoperoxides A-D from the Indonesian Sponge Plakortis cfr. simplex. Further Insights on the Structure-Activity Relationships of Simple 1,2-Dioxane Antimalarials
Fattorusso, C; Persico, M; Calcinai, B; et al.
JOURNAL OF NATURAL PRODUCTS 73 (6): 1138-1145 JUN 2010

Spectrophotometric investigations of the role of the organic solvent on the acid dissociation constants of some azo dyes derived from 2-aminobenzothiazole

Spectrophotometric investigations of the role of the organic solvent on the acid dissociation constants of some azo dyes derived from 2-aminobenzothiazole
Ebead, YH; Salman, HMA; Khodari, M; et al.
JOURNAL OF MOLECULAR LIQUIDS 154 (1): 52-57 JUL 20 2010

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
Greenwood, JR; Calkins, D; Sullivan, AP; et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 24 (6-7): 591-604 JUN 2010

Enantioselective ethylation of aromatic aldehydes catalysed by titanium(IV)-bis-BINOLate-2 ',2 ''-propylethercomplexes: An inside view of the catalytic active species

Enantioselective ethylation of aromatic aldehydes catalysed by titanium(IV)-bis-BINOLate-2 ',2 ''-propylethercomplexes: An inside view of the catalytic active species
Abreu, AR; Lourenco, M; Peral, D; et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 325 (1-2): 91-97 JUN 15 2010

A systematic study on the RuHCl-BINAP-catalyzed asymmetric hydrogenation mechanism by the global reaction route mapping method

A systematic study on the RuHCl-BINAP-catalyzed asymmetric hydrogenation mechanism by the global reaction route mapping method
Ohno, K; Maeda, S
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 324 (1-2): 133-140 Sp. Iss. SI JUN 1 2010

Interaction of CO Molecule with Au/MOR Catalyst: ONIOM-PM6 Study, Active Sites, Thermodynamic and Vibrational Frequencies

Interaction of CO Molecule with Au/MOR Catalyst: ONIOM-PM6 Study, Active Sites, Thermodynamic and Vibrational Frequencies
Sierraalta, A; Anez, R; Diaz, L; et al.
JOURNAL OF PHYSICAL CHEMISTRY A 114 (25): 6870-6878 JUL 1 2010

A Linear Solvation Energy Relationship Study for the Reactivity of 2-(4-Substituted Phenyl)-cyclohex-1-enecarboxylic, 2-(4-Substituted Phenyl)-benzoic, and 2-(4-Substituted Phenyl)-acrylic Acids with Diazodiphenylmethane in Various Solvents

A Linear Solvation Energy Relationship Study for the Reactivity of 2-(4-Substituted Phenyl)-cyclohex-1-enecarboxylic, 2-(4-Substituted Phenyl)-benzoic, and 2-(4-Substituted Phenyl)-acrylic Acids with Diazodiphenylmethane in Various Solvents
Nikolic, JB; Uscumlic, GS; Juranic, IO
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS 42 (7): 430-439 JUL 2010

Protolytic properties of the structurally rigid analogs of 2,6-distyrylpyridine. Widening the pH sensitivity range by the photochemical E -> Z isomerisation and introduction of substituents capable to protolytic interactions

Protolytic properties of the structurally rigid analogs of 2,6-distyrylpyridine. Widening the pH sensitivity range by the photochemical E -> Z isomerisation and introduction of substituents capable to protolytic interactions
Grygorovych, OV; Nevskii, OV; Moskalenko, SM; et al.
CENTRAL EUROPEAN JOURNAL OF CHEMISTRY 8 (4): 766-782 AUG 2010

Growth inhibition of adherent Pseudomonas aeruginosa by an N-butanoyl-L-homoserine lactone analog

Growth inhibition of adherent Pseudomonas aeruginosa by an N-butanoyl-L-homoserine lactone analog
Khalilzadeh, P; Lajoie, B; El Hage, S; et al.
CANADIAN JOURNAL OF MICROBIOLOGY 56 (4): 317-325 APR 2010

Macrodipoles of potassium and chloride ion channels as revealed by electronic structure calculations

Macrodipoles of potassium and chloride ion channels as revealed by electronic structure calculations
Pichierri, F
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 950 (1-3): 79-82 JUN 30 2010

Quantum-chemical calculations of spectroscopic, electric and thermochemical properties of some n-butyltin compounds

Quantum-chemical calculations of spectroscopic, electric and thermochemical properties of some n-butyltin compounds
Matczak, P
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 950 (1-3): 83-92 JUN 30 2010

Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods

Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods
Alary, F; Heully, JL; Scemama, A; et al.
THEORETICAL CHEMISTRY ACCOUNTS 126 (3-4): 243-255 JUN 2010

Designing novel chalcone single crystals with ultrafast nonlinear optical responses and large multi-photon absorption coefficients

Designing novel chalcone single crystals with ultrafast nonlinear optical responses and large multi-photon absorption coefficients
Kiran, AJ; Lee, HW; Ravindra, HJ; et al.
CURRENT APPLIED PHYSICS 10 (5): 1290-1296 SEP 2010

Kinetic Control in the Chiral Recognition of Three-Bladed Propellers

Kinetic Control in the Chiral Recognition of Three-Bladed Propellers
Bonnot, C; Aubert, E; Banerji, N; et al.
CHEMISTRY-A EUROPEAN JOURNAL 16 (19): 5706-5711 2010

DFT calculations of H-1 chemical shifts, simulated and experimental NMR spectra for sarcosine

DFT calculations of H-1 chemical shifts, simulated and experimental NMR spectra for sarcosine
Atieh, Z; Allouche, AR; Lazariev, A; et al.
CHEMICAL PHYSICS LETTERS 492 (4-6): 297-301 JUN 7 2010

Spectroscopic and Structural Characterization of Two Polymorphs of 1,1,4,4-Tetraphenyl-1,3-butadiene

Spectroscopic and Structural Characterization of Two Polymorphs of 1,1,4,4-Tetraphenyl-1,3-butadiene
Girlando, A; Ianelli, S; Bilotti, I; et al.
CRYSTAL GROWTH & DESIGN 10 (6): 2752-2758 JUN 2010

Oxovanadium(IV) Complexes with Cephradine: Synthesis, Semi-Empirical Study, Spectroscopy, Potentiometric Study and Antimicrobial Activity

Oxovanadium(IV) Complexes with Cephradine: Synthesis, Semi-Empirical Study, Spectroscopy, Potentiometric Study and Antimicrobial Activity
Shahzadi, S; Ali, S; Sharma, SK; et al.
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY 7 (2): 419-427 JUN 2010

Theoretical studies on the pK(a) values of perfluoroalkyl carboxylic acids

Theoretical studies on the pK(a) values of perfluoroalkyl carboxylic acids
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 949 (1-3): 60-69 JUN 15 2010

The influence of the cyclopeptide sequence on its coordination abilities towards Cu(II)

The influence of the cyclopeptide sequence on its coordination abilities towards Cu(II)
Brasun, J; Matera-Witkiewicz, A; Kamysz, E; et al.
POLYHEDRON 29 (6): 1535-1542 APR 19 2010

Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree-Fock theoretical study

Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree-Fock theoretical study
Rayne, S; Forest, K
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 948 (1-3): 102-107 MAY 30 2010

A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation

A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation
Pignedoli, CA; Laino, T; Treier, M; et al.
EUROPEAN PHYSICAL JOURNAL B 75 (1): 65-70 MAY 2010

Development of Chemical Compound Libraries for In Silico Drug Screening

Development of Chemical Compound Libraries for In Silico Drug Screening
Fukunishi, Y; Lintuluoto, M
CURRENT COMPUTER-AIDED DRUG DESIGN 6 (2): 90-102 JUN 2010

Experimental and Theoretical Investigations of Spectral, Tautomerism and Acid-Base Properties of Schiff Bases Derived from Some Amino Acids

Experimental and Theoretical Investigations of Spectral, Tautomerism and Acid-Base Properties of Schiff Bases Derived from Some Amino Acids
Ebead, YH; Salman, HMA; Abdellah, MA
BULLETIN OF THE KOREAN CHEMICAL SOCIETY 31 (4): 850-858 APR 20 2010

A Molecular Model of the Human UDP-Glucuronosyltransferase 1A1, Its Membrane Orientation, and the Interactions between Different Parts of the Enzyme

A Molecular Model of the Human UDP-Glucuronosyltransferase 1A1, Its Membrane Orientation, and the Interactions between Different Parts of the Enzyme
Laakkonen, L; Finel, M
MOLECULAR PHARMACOLOGY 77 (6): 931-939 JUN 2010

Amino Acid Adduct Formation by the Nevirapine Metabolite, 12-Hydroxynevirapine-A Possible Factor in Nevirapine Toxicity

Amino Acid Adduct Formation by the Nevirapine Metabolite, 12-Hydroxynevirapine-A Possible Factor in Nevirapine Toxicity
Antunes, AMM; Godinho, ALA; Martins, IL; et al.
CHEMICAL RESEARCH IN TOXICOLOGY 23 (5): 888-899 MAY 2010

Nonuniformity of starch/nanosilica composites and interfacial behaviour of water and organic compounds

Nonuniformity of starch/nanosilica composites and interfacial behaviour of water and organic compounds
Gun'ko, VM; Turov, VV; Barvinchenko, VN; et al.
APPLIED SURFACE SCIENCE 256 (17): 5275-5280 JUN 15 2010

Synthesis and Spectroscopic and Computational Characterization of Zn4O(Alicyclic or Aromatic Carboxylate)(6) Complexes as Potential MOF Precursors

Synthesis and Spectroscopic and Computational Characterization of Zn4O(Alicyclic or Aromatic Carboxylate)(6) Complexes as Potential MOF Precursors
Otvos, SB; Berkesi, O; Kortvelyesi, T; et al.
INORGANIC CHEMISTRY 49 (10): 4620-4625 MAY 17 2010

Borane and Platinum Complexes of Benzo-1,3,2-Dioxaphospholane Derivatives

Borane and Platinum Complexes of Benzo-1,3,2-Dioxaphospholane Derivatives
Keglevich, G; Kerenyi, A; Kortvelyesi, T; et al.
LETTERS IN ORGANIC CHEMISTRY 7 (3): 235-239 APR 2010

Synthesis, spectroscopy, semiempirical, phytotoxicity, antibacterial, antifungal, and cytotoxicity of diorganotin(IV) complex derived from Bu2Sn(Acac)(2) and 4-methyl-1-piperidinecarbodithioic acid

Synthesis, spectroscopy, semiempirical, phytotoxicity, antibacterial, antifungal, and cytotoxicity of diorganotin(IV) complex derived from Bu2Sn(Acac)(2) and 4-methyl-1-piperidinecarbodithioic acid
Khan, HN; Ali, S; Shahzadi, S; et al.
RUSSIAN JOURNAL OF COORDINATION CHEMISTRY 36 (4): 310-316 APR 2010

AM1*parameters for manganese and iron

AM1*parameters for manganese and iron
Kayi, H; Clark, T
JOURNAL OF MOLECULAR MODELING 16 (6): 1109-1126 JUN 2010

Ultrasound-Mediated Synthesis of Camphoric Acid-Based Chiral Salens for the Enantioselective Trimethylsilylcyanation of Aldehydes

Ultrasound-Mediated Synthesis of Camphoric Acid-Based Chiral Salens for the Enantioselective Trimethylsilylcyanation of Aldehydes
Serra, MES; Murtinho, D; Goth, A; et al.
CHIRALITY 22 (4): 425-431 MAY 5 2010

Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design

Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design
Zhang, XH; Gibbs, AC; Reynolds, CH; et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING 50 (4): 651-661 APR 2010

Computer Simulations on Aggregation of Acetic Acid in the Gas Phase, Liquid Phase, and Supercritical Carbon Dioxide

Computer Simulations on Aggregation of Acetic Acid in the Gas Phase, Liquid Phase, and Supercritical Carbon Dioxide
Xu, WH; Yang, JC
JOURNAL OF PHYSICAL CHEMISTRY A 114 (16): 5377-5388 APR 29 2010

Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?

Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?
Gajewicz, A; Haranczyk, M; Puzyn, T
ATMOSPHERIC ENVIRONMENT 44 (11): 1428-1436 Sp. Iss. SI APR 2010

Effects of diameter, length, chirality and defects on the scavenging action of single-walled carbon nanotubes for OH radicals: A quantum computational study

Effects of diameter, length, chirality and defects on the scavenging action of single-walled carbon nanotubes for OH radicals: A quantum computational study
Shukla, PK; Mishra, PC
CHEMICAL PHYSICS 369 (2-3): 101-107 APR 21 2010

Alkaline hydrolysis of diethyl N-acetylamino(3,5-di-tert-butyl-4-hydroxybenzyl)malonate

Alkaline hydrolysis of diethyl N-acetylamino(3,5-di-tert-butyl-4-hydroxybenzyl)malonate
Volod'kin, AA; Lomakin, SM; Zaikov, GE; et al.
RUSSIAN CHEMICAL BULLETIN 58 (5): 920-925 MAY 2009

An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method: Importance of Description of Charge Distribution

An Optimum Strategy for Solution Chemistry Using Semiempirical Molecular Orbital Method: Importance of Description of Charge Distribution
Takenaka, N; Koyano, Y; Nakagawa, Y; et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY 31 (6): 1287-1296 APR 30 2010

QSARs on Antibacterial Activity of Some New not yet Synthesized, Substituted Dihydrodibenzothiepins

QSARs on Antibacterial Activity of Some New not yet Synthesized, Substituted Dihydrodibenzothiepins
Tarko, L; Stecoza, CE; Nitulescu, GM; et al.
REVISTA DE CHIMIE 61 (3): 263-266 MAR 2010

Electrospray ionization mass spectrometric analysis of newly synthesized alpha,beta-unsaturated gamma-lactones fused to sugars

Electrospray ionization mass spectrometric analysis of newly synthesized alpha,beta-unsaturated gamma-lactones fused to sugars
Madeira, PJA; Rosa, AM; Xavier, NM; et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY 24 (7): 1049-1058 APR 2010

A New Family of Platinum(II) Complexes Incorporating Five- and Six-Membered Cyclic Phosphine Ligands

A New Family of Platinum(II) Complexes Incorporating Five- and Six-Membered Cyclic Phosphine Ligands
Kerenyi, A; Kovacs, V; Kortvelyesi, T; et al.
HETEROATOM CHEMISTRY 21 (2): 63-70 2010

Theoretical Insight into the Photodegradation of a Disulfide Bridged Cyclic Tetrapeptide in Solution and Subsequent Fast Unfolding-Refolding Events

Theoretical Insight into the Photodegradation of a Disulfide Bridged Cyclic Tetrapeptide in Solution and Subsequent Fast Unfolding-Refolding Events
Chen, XB; Gao, LH; Fang, WH; et al.
JOURNAL OF PHYSICAL CHEMISTRY B 114 (15): 5206-5214 APR 22 2010

A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs

A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs
Afantitis, A; Melagraki, G; Sarimveis, H; et al.
MOLECULAR DIVERSITY 14 (2): 225-235 MAY 2010

AM1*parameters for gold

AM1*parameters for gold
Kayi, H
JOURNAL OF MOLECULAR MODELING 16 (5): 1029-1038 MAY 2010

Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution - a comparison and validation of semi-empirical methods

Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution - a comparison and validation of semi-empirical methods
Justino, GC; Vieira, AJSC
JOURNAL OF MOLECULAR MODELING 16 (5): 863-876 MAY 2010

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