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Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

Title: Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
Author(s): Rezac, Jan; Hobza, Pavel
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (1): 141-151 JAN 2012
Document type: Article

Structural and theoretical-experimental physicochemical study of trimethoprim/randomly methylated-beta-cyclodextrin binary system

Title: Structural and theoretical-experimental physicochemical study of trimethoprim/randomly methylated-beta-cyclodextrin binary system
Author(s): Kubota, Daniela; Lopes Macedo, Osmir Fabiano; Santana Andrade, George Ricardo; et al.
Source: CARBOHYDRATE RESEARCH, 346 (17): 2746-2751 DEC 13 2011
Document type: Article

Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene

Title: Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene
Author(s): Camilo, A., Jr.; dos Santos, R. P. B.; Coluci, V. R.; et al.
Source: MOLECULAR SIMULATION, 38 (1): 1-7 2012
Document type: Article

Toward Mechanosynthesis of Diamondoid Structures: VII. Simple Strategy of Building Atomically Perfect SPM Tip Through Attachment of C(60) Molecule to Commercial Silicon Tip by Controlled Hydrogen Atom Desorption from Tip Asperity Si(111) Silicon Surface

Title: Toward Mechanosynthesis of Diamondoid Structures: VII. Simple Strategy of Building Atomically Perfect SPM Tip Through Attachment of C(60) Molecule to Commercial Silicon Tip by Controlled Hydrogen Atom Desorption from Tip Asperity Si(111) Silicon Surface
Author(s): Herman, Aleksander
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8 (9): 1703-1709 SEP 2011
Document type: Article

PS-b-P3HT Copolymers as P3HT/PCBM Interfacial Compatibilizers for High Efficiency Photovoltaics

Title: PS-b-P3HT Copolymers as P3HT/PCBM Interfacial Compatibilizers for High Efficiency Photovoltaics
Author(s): Sun, Zhenzhong; Xiao, Kai; Keum, Jong Kahk; et al.
Source: ADVANCED MATERIALS, 23 (46): 5529-+ DEC 8 2011
Document type: Article

Conformational Preferences of Modified Nucleoside N(2)-methylguanosine (m(2)G) and Its Derivative N(2), N(2)-dimethylguanosine (m (2) (2) G) Occur at 26th Position (Hinge Region) in tRNA

Title: Conformational Preferences of Modified Nucleoside N(2)-methylguanosine (m(2)G) and Its Derivative N(2), N(2)-dimethylguanosine (m (2) (2) G) Occur at 26th Position (Hinge Region) in tRNA
Author(s): Bavi, Rohit S.; Kamble, Asmita D.; Kumbhar, Navanath M.; et al.
Source: CELL BIOCHEMISTRY AND BIOPHYSICS, 61 (3): 507-521 DEC 2011
Document type: Article

Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis

Title: Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis
Author(s): Avci, Davut
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 82 (1): 37-43 NOV 2011
Document type: Article

Cinnamoyl pyrones in proton-donating media: Electronic structure and spectral properties of protolytic forms

Title: Cinnamoyl pyrones in proton-donating media: Electronic structure and spectral properties of protolytic forms
Author(s): Tykhanov, D. A.; Sanin, E. V.; Serikova, I. I.; et al.
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 83 (1): 221-230 DEC 2011
Document type: Article

Peculiarities of the Environmental Influence on the Optical Properties of Push-Pull Nonlinear Optical Molecules: A Theoretical Study

Title: Peculiarities of the Environmental Influence on the Optical Properties of Push-Pull Nonlinear Optical Molecules: A Theoretical Study
Author(s): Makowska-Janusik, M.; Kityk, I. V.; Kulhanek, J.; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 115 (44): 12251-12258 NOV 10 2011
Document type: Article

Calculated carbon-hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules

Title: Calculated carbon-hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules
Author(s): Sharp, Thomas R.
Source: INTERNATIONAL JOURNAL OF PHARMACEUTICS, 418 (2): 304-317 OCT 14 2011
Document type: Article

Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study

Title: Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study
Author(s): Ibrahim, Mahmoud A. A.
Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 51 (10): 2549-2559 OCT 2011
Document type: Article

Association constants and distribution functions for ion pairs in binary solvent mixtures: Application to a cyanine dye system

Title: Association constants and distribution functions for ion pairs in binary solvent mixtures: Application to a cyanine dye system
Author(s): Odinokov, A. V.; Basilevsky, M. V.; Nikitina, E. A.
Source: JOURNAL OF CHEMICAL PHYSICS, 135 (14): OCT 14 2011
Document type: Article

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Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

Title: Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
Author(s): Rezac, Jan; Hobza, Pavel
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (1): 141-151 JAN 2012
Document type: Article

Short and Stereoselective Synthesis of alpha-Methylene-beta-hydroxy-gamma-butyrolactone Diastereomers. Structures Revised by Theoretical Investigations

Title: Short and Stereoselective Synthesis of alpha-Methylene-beta-hydroxy-gamma-butyrolactone Diastereomers. Structures Revised by Theoretical Investigations
Author(s): Diaz, Gaspar; Carvalho, Glaucia S.; Soares, Flavia R. F.; et al.
Source: LATIN AMERICAN JOURNAL OF PHARMACY, 30 (8): 1661-1664 OCT 2011
Document type: Article

Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H(2)O)(n) (n=1-3) complexes

Title: Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H(2)O)(n) (n=1-3) complexes
Author(s): Dai, Yumei; Wang, Yuhua; Huang, Zhengguo; et al.
Source: JOURNAL OF MOLECULAR MODELING, 18 (1): 265-274 JAN 2012
Document type: Article

Hyperpolarizability studies of some nonconjugated twin donor-acceptor molecules

Title: Hyperpolarizability studies of some nonconjugated twin donor-acceptor molecules
Author(s): Varkey, Elizabeth Chirackal; Sreekumar, Krishnapillai
Source: BULLETIN OF MATERIALS SCIENCE, 34 (4): 893-897 JUL 2011
Document type: Article

QM/MM refinement and analysis of protein bound retinoic acid

Title: QM/MM refinement and analysis of protein bound retinoic acid
Author(s): Li, Xue; Fu, Zheng; Merz, Kenneth M., Jr.
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 33 (3): 301-310 JAN 30 2012
Document type: Article

Structural and theoretical-experimental physicochemical study of trimethoprim/randomly methylated-beta-cyclodextrin binary system

Title: Structural and theoretical-experimental physicochemical study of trimethoprim/randomly methylated-beta-cyclodextrin binary system
Author(s): Kubota, Daniela; Lopes Macedo, Osmir Fabiano; Santana Andrade, George Ricardo; et al.
Source: CARBOHYDRATE RESEARCH, 346 (17): 2746-2751 DEC 13 2011
Document type: Article

FEARCF a multidimensional free energy method for investigating conformational landscapes and chemical reaction mechanisms

Title: FEARCF a multidimensional free energy method for investigating conformational landscapes and chemical reaction mechanisms
Author(s): Naidoo, Kevin J.
Source: SCIENCE CHINA-CHEMISTRY, 54 (12): 1962-1973 DEC 2011
Document type: Article

Physical Re-Examination of Parameters on a Molecular Collisions-Based Diffusion Model for Diffusivity Prediction in Polymers

Title: Physical Re-Examination of Parameters on a Molecular Collisions-Based Diffusion Model for Diffusivity Prediction in Polymers
Author(s): Ohashi, Hidenori; Tamaki, Takanori; Yamaguchi, Takeo
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 115 (51): 15181-15187 DEC 29 2011
Document type: Article

Origin of the Redox-Induced Conductance Transition in a Thin Film of Switchable Rotaxanes

Title: Origin of the Redox-Induced Conductance Transition in a Thin Film of Switchable Rotaxanes
Author(s): Rossi, Matthew; Sohlberg, Karl
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8 (9): 1895-1899 SEP 2011
Document type: Article

Determining the Degree of Randomness of Descriptors in Linear Regression Equations with Respect to the Data Size

Title: Determining the Degree of Randomness of Descriptors in Linear Regression Equations with Respect to the Data Size
Author(s): Hutter, Michael C.
Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 51 (12): 3099-3104 DEC 2011
Document type: Article

Toward Mechanosynthesis of Diamondoid Structures: VII. Simple Strategy of Building Atomically Perfect SPM Tip Through Attachment of C(60) Molecule to Commercial Silicon Tip by Controlled Hydrogen Atom Desorption from Tip Asperity Si(111) Silicon Surface

Title: Toward Mechanosynthesis of Diamondoid Structures: VII. Simple Strategy of Building Atomically Perfect SPM Tip Through Attachment of C(60) Molecule to Commercial Silicon Tip by Controlled Hydrogen Atom Desorption from Tip Asperity Si(111) Silicon Surface
Author(s): Herman, Aleksander
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8 (9): 1703-1709 SEP 2011
Document type: Article

Structural and Optical Properties of Isolated Noble Metal-Glutathione Complexes: Insight into the Chemistry of Liganded Nanoclusters

Title: Structural and Optical Properties of Isolated Noble Metal-Glutathione Complexes: Insight into the Chemistry of Liganded Nanoclusters
Author(s): Bellina, Bruno; Compagnon, Isabelle; Bertorelle, Franck; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 115 (50): 24549-24554 DEC 22 2011
Document type: Article

A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

Title: A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH
Author(s): Mujika, J. I.; Lopez, X.; Rezabal, E.; et al.
Source: JOURNAL OF INORGANIC BIOCHEMISTRY, 105 (11): 1446-1456 NOV 2011
Document type: Article

Schiff bases as corrosion inhibitor for aluminium in HCl solution

Title: Schiff bases as corrosion inhibitor for aluminium in HCl solution
Author(s): Safak, Serpil; Duran, Berrin; Yurt, Aysel; et al.
Source: CORROSION SCIENCE, 54 (): 251-259 JAN 2012
Document type: Article

Empirical Hydrogen-Bond Potential FunctionsuAn Old Hat Reconditioned

Title: Empirical Hydrogen-Bond Potential FunctionsuAn Old Hat Reconditioned
Author(s): Korth, Martin
Source: CHEMPHYSCHEM, 12 (17): 3131-3142 DEC 9 2011
Document type: Review

System among the corticosteroids: specificity and molecular dynamics

Title: System among the corticosteroids: specificity and molecular dynamics
Author(s): Brookes, Jennifer C.; Galigniana, Mario D.; Harker, Anthony H.; et al.
Source: JOURNAL OF THE ROYAL SOCIETY INTERFACE, 9 (66): 43-53 JAN 7 2012
Document type: Article

A study of polymers obtained by oxidative coupling of furan monomers

Title: A study of polymers obtained by oxidative coupling of furan monomers
Author(s): Tibaoui, T.; Zaidi, B.; Bouachrine, M.; et al.
Source: SYNTHETIC METALS, 161 (21-22): 2220-2225 NOV-DEC 2011
Document type: Article

Molecular descriptors of the reactivity in hydrogenation reaction of 2-substituted nitrobenzenes

Title: Molecular descriptors of the reactivity in hydrogenation reaction of 2-substituted nitrobenzenes
Author(s): Volkova, T. G.; Sterlikova, I. O.; Klyuev, M. V.
Source: RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 81 (10): 2121-2124 OCT 2011
Document type: Article

DFT calculations on the Friedel-Crafts benzylation of 1,4-dimethoxybenzene using ZnCl(2) impregnated montmorillonite K10-inversion of relative selectivities and reactivities of aryl halides

Title: DFT calculations on the Friedel-Crafts benzylation of 1,4-dimethoxybenzene using ZnCl(2) impregnated montmorillonite K10-inversion of relative selectivities and reactivities of aryl halides
Author(s): Waterlot, Christophe; Couturier, Daniel; Rigo, Benoit; et al.
Source: CHEMICAL PAPERS, 65 (6): 873-882 DEC 2011
Document type: Article

Singlet-triplet (S(0) -> T(1)) excitation energies of the [4 x n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study

Title: Singlet-triplet (S(0) -> T(1)) excitation energies of the [4 x n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study
Author(s): Rayne, Sierra; Forest, Kaya
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY, 977 (1-3): 163-167 DEC 15 2011
Document type: Article

Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

Title: Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods
Author(s): Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel; et al.
Source: THEORETICAL CHEMISTRY ACCOUNTS, 130 (4-6): 609-632 DEC 2011
Document type: Article

Quantum calculations of NLO properties for a series of natural pigments extracted from spinach

Title: Quantum calculations of NLO properties for a series of natural pigments extracted from spinach
Author(s): Migalska-Zalas, A.; Sahraoui, E. Jankowska; Bouchouit, K.
Source: JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 13 (9-10): 1227-1234 SEP-OCT 2011
Document type: Article

SOLUBILITY IMPROVEMENT OF AN ANTHELMINTIC BENZIMIDAZOLE CARBAMATE BY ASSOCIATION WITH DENDRIMERS

Title: SOLUBILITY IMPROVEMENT OF AN ANTHELMINTIC BENZIMIDAZOLE CARBAMATE BY ASSOCIATION WITH DENDRIMERS
Author(s): Fernandez, L.; Sigal, E.; Otero, L.; et al.
Source: BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING, 28 (4): 679-689 OCT-DEC 2011
Document type: Article

Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers

Title: Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers
Author(s): Dickson, Callum J.; Gee, Antony D.; Bennacef, Idriss; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (48): 21552-21557 2011
Document type: Article

Theoretical and Experimental Studies on the Structure-Antioxidant Activity Relationship of Synthetic 4-Methylcoumarins

Title: Theoretical and Experimental Studies on the Structure-Antioxidant Activity Relationship of Synthetic 4-Methylcoumarins
Author(s): Barzegar, A.; Davari, M. D.; Chaparzadeh, N.; et al.
Source: JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 8 (4): 973-982 DEC 2011
Document type: Article

Computational methods for early predictive safety assessment from biological and chemical data

Title: Computational methods for early predictive safety assessment from biological and chemical data
Author(s): Nigsch, Florian; Lounkine, Eugen; McCarren, Patrick; et al.
Source: EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY, 7 (12): 1497-1511 DEC 2011
Document type: Review

HYBRID SCHEMES BASED ON QUANTUM MECHANICS/MOLECULAR MECHANICS SIMULATIONS: GOALS TO SUCCESS, PROBLEMS, AND PERSPECTIVES

Title: HYBRID SCHEMES BASED ON QUANTUM MECHANICS/MOLECULAR MECHANICS SIMULATIONS: GOALS TO SUCCESS, PROBLEMS, AND PERSPECTIVES
Author(s): Ferrer, Silvia; Ruiz-Pernia, Javier; Marti, Sergio; et al.
Source: ADVANCES IN PROTEIN CHEMISTRY AND STRUCTURAL BIOLOGY, VOL 85, 85 (): 81-142 2011
Document type: Review; Book Chapter

Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension

Title: Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension
Author(s): Armstrong, M. Stuart; Finn, Paul W.; Morris, Garrett M.; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 25 (8): 785-790 AUG 2011
Document type: Article

A facile approach to 2,2 '-bipyridine based thiacrown ethers and their sulfoxides by DA-rDA reaction of 5,5 '-bi-1,2,4-triazine thiamacrocycles. The conformation studies

Title: A facile approach to 2,2 '-bipyridine based thiacrown ethers and their sulfoxides by DA-rDA reaction of 5,5 '-bi-1,2,4-triazine thiamacrocycles. The conformation studies
Author(s): Lawecka, Justyna; Karczmarzyk, Zbigniew; Olender, Ewa; et al.
Source: ARKIVOC, (): 155-164 2011
Document type: Article

MODELS OF THE ALGISTATIC ACTIVITY OF 5-AMINO-1-ARYL-1H-TETRAZOLES

Title: MODELS OF THE ALGISTATIC ACTIVITY OF 5-AMINO-1-ARYL-1H-TETRAZOLES
Author(s): Mracec, Maria; Oprea, Tudor I.; Mracec, Mircea
Source: REVUE ROUMAINE DE CHIMIE, 56 (4): 373-+ APR 2011
Document type: Article

LAMELLAR Co(2+) VINYLPHOSPHONATE METAL ORGANIC FRAMEWORK. PM3 SEMI-EMPIRICAL ANALYSIS OF STRUCTURAL PROPERTIES

Title: LAMELLAR Co(2+) VINYLPHOSPHONATE METAL ORGANIC FRAMEWORK. PM3 SEMI-EMPIRICAL ANALYSIS OF STRUCTURAL PROPERTIES
Author(s): Maranescu, Bianca; Visa, Aurelia; Mracec, Maria; et al.
Source: REVUE ROUMAINE DE CHIMIE, 56 (5): 473-+ MAY 2011
Document type: Article

XAFS study of the complex of an acetylacetonate-based ligand and copper ion

Title: XAFS study of the complex of an acetylacetonate-based ligand and copper ion
Author(s): Ando, Hisanori; Ichihashi, Yuichi; Tawa, Keiko; et al.
Source: JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 71 (3-4): 293-296 DEC 2011
Document type: Article

Molecular dynamics simulations of the intramolecular proton transfer and carbanion stabilization in the pyridoxal 5 '-phosphate dependent enzymes L-dopa decarboxylase and alanine racemase

Title: Molecular dynamics simulations of the intramolecular proton transfer and carbanion stabilization in the pyridoxal 5 '-phosphate dependent enzymes L-dopa decarboxylase and alanine racemase
Author(s): Lin, Yen-Lin; Gao, Jiali; Rubinstein, Amir; et al.
Source: BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 1814 (11): 1438-1446 NOV 2011
Document type: Review

Effect of inclusion complexation on the photophysical behavior of diphenylamine in beta-cyclodextrin medium: A study by electronic spectra

Title: Effect of inclusion complexation on the photophysical behavior of diphenylamine in beta-cyclodextrin medium: A study by electronic spectra
Author(s): Rajamohan, Rajaram; Swaminathan, Meenakshisundaram
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 83 (1): 207-212 DEC 2011
Document type: Article

Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis

Title: Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis
Author(s): Avci, Davut
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 82 (1): 37-43 NOV 2011
Document type: Article

Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies

Title: Investigation on the binding mode of benzothiophene analogues as potent factor IXa (FIXa) inhibitors in thrombosis by CoMFA, docking and molecular dynamic studies
Author(s): Hao, Ming; Li, Yan; Zhang, Shu-Wei; et al.
Source: JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 26 (6): 792-804 DEC 2011
Document type: Article

Synthesis, hypnotic properties and molecular modeling studies of 1,2,7,9-tetraaza-spiro[4.5]dec-2-ene-6,8,10-triones

Title: Synthesis, hypnotic properties and molecular modeling studies of 1,2,7,9-tetraaza-spiro[4.5]dec-2-ene-6,8,10-triones
Author(s): Girgis, Adel S.; Farag, Hanaa; Ismail, Nasser S. M.; et al.
Source: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 46 (10): 4964-4969 OCT 2011
Document type: Article

Prediction models for the Abraham hydrogen bond donor strength: comparison of semi-empirical, ab initio, and DFT methods

Title: Prediction models for the Abraham hydrogen bond donor strength: comparison of semi-empirical, ab initio, and DFT methods
Author(s): Schwoebel, Johannes A. H.; Ebert, Ralf-Uwe; Kuehne, Ralph; et al.
Source: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 24 (11): 1072-1080 NOV 2011
Document type: Article

Characterization of PDZ domain-peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses

Title: Characterization of PDZ domain-peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses
Author(s): Tian, Feifei; Lv, Yonggang; Zhou, Peng; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 25 (10): 947-958 OCT 2011
Document type: Article

Mechanistic insight into the DPPH radical-scavenging activity of hydroxystilbene derivatives

Title: Mechanistic insight into the DPPH radical-scavenging activity of hydroxystilbene derivatives
Author(s): Shen, Liang
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY, 974 (1-3): 159-162 NOV 1 2011
Document type: Article

Regiospecific naphthyl nitration of 5,10,15,20-tetranaphthylporphyrin

Title: Regiospecific naphthyl nitration of 5,10,15,20-tetranaphthylporphyrin
Author(s): Li, Jun; Raabe, Gerhard; Yang, Gao-mai; et al.
Source: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 24 (11): 1030-1038 NOV 2011
Document type: Article

Optimization of a genetic algorithm for searching molecular conformer space

Title: Optimization of a genetic algorithm for searching molecular conformer space
Author(s): Brain, Zoe E.; Addicoat, Matthew A.
Source: JOURNAL OF CHEMICAL PHYSICS, 135 (17): NOV 7 2011
Document type: Article

Computational-Aided Design for Dopamine Prodrugs Based on Novel Chemical Approach

Title: Computational-Aided Design for Dopamine Prodrugs Based on Novel Chemical Approach
Author(s): Karaman, Rafik
Source: CHEMICAL BIOLOGY & DRUG DESIGN, 78 (5): 853-863 NOV 2011
Document type: Article

Prediction of Glass Transition Temperatures of Polyarylates Using a Support Vector Machine Model

Title: Prediction of Glass Transition Temperatures of Polyarylates Using a Support Vector Machine Model
Author(s): Zhang Shi-Hua; Tan Zheng-De
Source: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 30 (7): 943-950 2011
Document type: Article

Structure and Energy of Non-Canonical Basepairs: Comparison of Various Computational Chemistry Methods with Crystallographic Ensembles

Title: Structure and Energy of Non-Canonical Basepairs: Comparison of Various Computational Chemistry Methods with Crystallographic Ensembles
Author(s): Panigrahi, Swati; Pal, Rahul; Bhattacharyya, Dhananjay
Source: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 29 (3): 541-556 DEC 2011
Document type: Article

Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions

Title: Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions
Author(s): Schenker, Sebastian; Schneider, Christopher; Tsogoeva, Svetlana B.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (11): 3586-3595 NOV 2011
Document type: Article

On the inhibition of AHAS by chlorimuron ethyl: A theoretical study

Title: On the inhibition of AHAS by chlorimuron ethyl: A theoretical study
Author(s): Jana, Gonzalo A.; Alderete, Joel B.; Delgado, Eduardo J.
Source: CHEMICAL PHYSICS LETTERS, 516 (4-6): 239-243 NOV 18 2011
Document type: Article

Adaptive-Partitioning Redistributed Charge and Dipole Schemes for QM/MM Dynamics Simulations: On-the-fly Relocation of Boundaries that Pass through Covalent Bonds

Title: Adaptive-Partitioning Redistributed Charge and Dipole Schemes for QM/MM Dynamics Simulations: On-the-fly Relocation of Boundaries that Pass through Covalent Bonds
Author(s): Pezeshki, Soroosh; Lin, Hai
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (11): 3625-3634 NOV 2011
Document type: Article

The structure-antituberculosis activity relationships study in a series of 5-aryl-2-thio-1,3,4-oxadiazole derivatives

Title: The structure-antituberculosis activity relationships study in a series of 5-aryl-2-thio-1,3,4-oxadiazole derivatives
Author(s): Macaev, Fliur; Ribkovskaia, Zinaida; Pogrebnoi, Serghei; et al.
Source: BIOORGANIC & MEDICINAL CHEMISTRY, 19 (22): 6792-6807 NOV 15 2011
Document type: Article

Live-Cell-Permeant Thiophene Fluorophores and Cell-Mediated Formation of Fluorescent Fibrils

Title: Live-Cell-Permeant Thiophene Fluorophores and Cell-Mediated Formation of Fluorescent Fibrils
Author(s): Palama, Ilaria; Di Maria, Francesca; Viola, Ilenia; et al.
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133 (44): 17777-17785 NOV 9 2011
Document type: Article

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On the question of hydrogen bond proton transfer

Title: On the question of hydrogen bond proton transfer
Author(s): Isaev, A. N.
Source: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 86 (1): 69-74 JAN 2012
Document type: Article

A QUANTUM CHEMICAL STUDY OF THE FORMATION OF 2-HYDROPEROXY-COELENTERAZINE IN THE Ca(2+)-REGULATED PHOTOPROTEIN OBELIN

Title: A QUANTUM CHEMICAL STUDY OF THE FORMATION OF 2-HYDROPEROXY-COELENTERAZINE IN THE Ca(2+)-REGULATED PHOTOPROTEIN OBELIN
Author(s): Antipina, L. Yu; Tomilin, F. N.; Vysotskii, E. S.; et al.
Source: JOURNAL OF STRUCTURAL CHEMISTRY, 52 (5): 870-875 OCT 2011
Document type: Article

Role of Glutamate 64 in the Activation of the Prodrug 5-Fluorocytosine by Yeast Cytosine Deaminase

Title: Role of Glutamate 64 in the Activation of the Prodrug 5-Fluorocytosine by Yeast Cytosine Deaminase
Author(s): Wang, Jifeng; Sklenak, Stepan; Liu, Aizhuo; et al.
Source: BIOCHEMISTRY, 51 (1): 475-486 JAN 10 2012
Document type: Article

Syntheses of N-alkyl, N,N-dialkyl, and N-(4-substituted phenyl) O-ethyl thioncarbamates: a kinetic study

Title: Syntheses of N-alkyl, N,N-dialkyl, and N-(4-substituted phenyl) O-ethyl thioncarbamates: a kinetic study
Author(s): Milosavljevic, Milutin M.; Marinkovic, Aleksandar D.; Veljkovic, Vlada B.; et al.
Source: MONATSHEFTE FUR CHEMIE, 143 (1): 43-49 JAN 2012
Document type: Article

Structural and theoretical-experimental physicochemical study of trimethoprim/randomly methylated-beta-cyclodextrin binary system

Title: Structural and theoretical-experimental physicochemical study of trimethoprim/randomly methylated-beta-cyclodextrin binary system
Author(s): Kubota, Daniela; Lopes Macedo, Osmir Fabiano; Santana Andrade, George Ricardo; et al.
Source: CARBOHYDRATE RESEARCH, 346 (17): 2746-2751 DEC 13 2011
Document type: Article

Membrane-Lipid Therapy in Operation: The HSP Co-Inducer BGP-15 Activates Stress Signal Transduction Pathways by Remodeling Plasma Membrane Rafts

Title: Membrane-Lipid Therapy in Operation: The HSP Co-Inducer BGP-15 Activates Stress Signal Transduction Pathways by Remodeling Plasma Membrane Rafts
Author(s): Gombos, Imre; Crul, Tim; Piotto, Stefano; et al.
Source: PLOS ONE, 6 (12): DEC 12 2011
Document type: Article

Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1

Title: Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1
Author(s): Anisimov, Victor M.; Ziemys, Arturas; Kizhake, Smitha; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 25 (11): 1071-1084 NOV 2011
Document type: Article

Changes in Mechanical Properties and Fracture Behavior of Single Wall Carbon Nanotubes on Bundle Formation

Title: Changes in Mechanical Properties and Fracture Behavior of Single Wall Carbon Nanotubes on Bundle Formation
Author(s): Talukdar, K.; Mitra, A. K.
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8 (9): 1882-1887 SEP 2011
Document type: Article

Identification of (-)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl)ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis

Title: Identification of (-)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl)ethyl]ferulamide, a Natural Product Isolated from Croton Pullei: Theoretical and Experimental Analysis
Author(s): Silva, Silvana de O.; Peixoto, Rosana N. S.; Silva, Jose Rogerio A.; et al.
Source: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 12 (12): 9389-9403 DEC 2011
Document type: Article

A Theoretical Study of Chloroquine Tautomerism

Title: A Theoretical Study of Chloroquine Tautomerism
Author(s): Scalercio, Sarah R. R. A.; Pereira, Glaecia A. N.; Correa, Izabel D. M.; et al.
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8 (9): 1639-1642 SEP 2011
Document type: Article

Physical Re-Examination of Parameters on a Molecular Collisions-Based Diffusion Model for Diffusivity Prediction in Polymers

Title: Physical Re-Examination of Parameters on a Molecular Collisions-Based Diffusion Model for Diffusivity Prediction in Polymers
Author(s): Ohashi, Hidenori; Tamaki, Takanori; Yamaguchi, Takeo
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 115 (51): 15181-15187 DEC 29 2011
Document type: Article

FEARCF a multidimensional free energy method for investigating conformational landscapes and chemical reaction mechanisms

Title: FEARCF a multidimensional free energy method for investigating conformational landscapes and chemical reaction mechanisms
Author(s): Naidoo, Kevin J.
Source: SCIENCE CHINA-CHEMISTRY, 54 (12): 1962-1973 DEC 2011
Document type: Article

Study of structure and spectral characteristics of the binuclear zinc complex with (E)-2-({2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenylimino}methyl)phenol

Title: Study of structure and spectral characteristics of the binuclear zinc complex with (E)-2-({2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenylimino}methyl)phenol
Author(s): Minaeva, V. A.; Minaev, B. F.; Baryshnikov, G. V.; et al.
Source: RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 81 (11): 2332-2344 NOV 2011
Document type: Article

Redistribution of carbonyl stretch mode energy in isolated and solvated N-methylacetamide: Kinetic energy spectral density analyses

Title: Redistribution of carbonyl stretch mode energy in isolated and solvated N-methylacetamide: Kinetic energy spectral density analyses
Author(s): Jeon, Jonggu; Cho, Minhaeng
Source: JOURNAL OF CHEMICAL PHYSICS, 135 (21): DEC 7 2011
Document type: Article

The Phenomena of Reflection and Transmission Waves in Smart Nano Materials

Title: The Phenomena of Reflection and Transmission Waves in Smart Nano Materials
Author(s): Abd-Alla, Abo-el-nour N.; Eshaq, Hassan A.; ElHaes, Hanan
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8 (9): 1670-1678 SEP 2011
Document type: Article

Product ion mobility as a promising tool for assignment of positional isomers of drug metabolites

Title: Product ion mobility as a promising tool for assignment of positional isomers of drug metabolites
Author(s): Cuyckens, Filip; Wassvik, Carola; Mortishire-Smith, Russell J.; et al.
Source: RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 25 (23): 3497-3503 DEC 15 2011
Document type: Article

Chemical Reactivity of Atrazine Employing the Fukui Function

Title: Chemical Reactivity of Atrazine Employing the Fukui Function
Author(s): Mendoza-Huizar, Luis Humberto; Rios-Reyes, Clara Hilda
Source: JOURNAL OF THE MEXICAN CHEMICAL SOCIETY, 55 (3): 142-147 JUL-SEP 2011
Document type: Article

Schiff bases as corrosion inhibitor for aluminium in HCl solution

Title: Schiff bases as corrosion inhibitor for aluminium in HCl solution
Author(s): Safak, Serpil; Duran, Berrin; Yurt, Aysel; et al.
Source: CORROSION SCIENCE, 54 (): 251-259 JAN 2012
Document type: Article

Dipolar interaction and molecular ordering in liquid propylene carbonate: Anomalous dielectric susceptibility and Raman non-coincidence effect

Title: Dipolar interaction and molecular ordering in liquid propylene carbonate: Anomalous dielectric susceptibility and Raman non-coincidence effect
Author(s): Brodin, Alexander; Jacobsson, Per
Source: JOURNAL OF MOLECULAR LIQUIDS, 164 (1-2): 17-21 NOV 1 2011
Document type: Article; Proceedings Paper

Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics

Title: Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics
Author(s): Suzuki, Kimichi; Tachikawa, Masanori; Ogawa, Hiroshi; et al.
Source: THEORETICAL CHEMISTRY ACCOUNTS, 130 (4-6): 1039-1042 DEC 2011
Document type: Article

Singlet-triplet (S(0) -> T(1)) excitation energies of the [4 x n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study

Title: Singlet-triplet (S(0) -> T(1)) excitation energies of the [4 x n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study
Author(s): Rayne, Sierra; Forest, Kaya
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY, 977 (1-3): 163-167 DEC 15 2011
Document type: Article

Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers

Title: Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers
Author(s): Dickson, Callum J.; Gee, Antony D.; Bennacef, Idriss; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (48): 21552-21557 2011
Document type: Article

Structure of Carbinoid Nanotubes and Carbinofullerenes

Title: Structure of Carbinoid Nanotubes and Carbinofullerenes
Author(s): Belenkov, E. A.; Shakhova, I. V.
Source: PHYSICS OF THE SOLID STATE, 53 (11): 2385-2392 NOV 2011
Document type: Article

Computational methods for early predictive safety assessment from biological and chemical data

Title: Computational methods for early predictive safety assessment from biological and chemical data
Author(s): Nigsch, Florian; Lounkine, Eugen; McCarren, Patrick; et al.
Source: EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY, 7 (12): 1497-1511 DEC 2011
Document type: Review

Mechanistic Insight into the Catalytic Activity of beta beta alpha-Metallonucleases from Computer Simulations: Vibrio vulnificus Periplasmic Nuclease as a Test Case

Title: Mechanistic Insight into the Catalytic Activity of beta beta alpha-Metallonucleases from Computer Simulations: Vibrio vulnificus Periplasmic Nuclease as a Test Case
Author(s): Bueren-Calabuig, Juan A.; Coderch, Claire; Rico, Eva; et al.
Source: CHEMBIOCHEM, 12 (17): 2615-2622 NOV 25 2011
Document type: Article

Long, Directional Interactions in Cofacial Silicon Phthalocyanine Oligomers

Title: Long, Directional Interactions in Cofacial Silicon Phthalocyanine Oligomers
Author(s): Yang, Yang; Samas, Brian; Kennedy, Vance O.; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 115 (45): 12474-12485 NOV 17 2011
Document type: Article

A MOLECULAR ORBITAL CALCULATION STUDY ON RING-OPENING REACTIONS OF FLUORINE-CONTAINING 3,4-DIHYDRO-2H-PYRANS WITH AMINES AND THIOLS

Title: A MOLECULAR ORBITAL CALCULATION STUDY ON RING-OPENING REACTIONS OF FLUORINE-CONTAINING 3,4-DIHYDRO-2H-PYRANS WITH AMINES AND THIOLS
Author(s): Ota, Norio; Kamitori, Yasuhiro; Tamai, Yusuke; et al.
Source: HETEROCYCLES, 83 (11): 2509-2516 NOV 1 2011
Document type: Article

LAMELLAR Co(2+) VINYLPHOSPHONATE METAL ORGANIC FRAMEWORK. PM3 SEMI-EMPIRICAL ANALYSIS OF STRUCTURAL PROPERTIES

Title: LAMELLAR Co(2+) VINYLPHOSPHONATE METAL ORGANIC FRAMEWORK. PM3 SEMI-EMPIRICAL ANALYSIS OF STRUCTURAL PROPERTIES
Author(s): Maranescu, Bianca; Visa, Aurelia; Mracec, Maria; et al.
Source: REVUE ROUMAINE DE CHIMIE, 56 (5): 473-+ MAY 2011
Document type: Article

Structure and optical features of silicon carbide nanocrystals confined in alumina matrices

Title: Structure and optical features of silicon carbide nanocrystals confined in alumina matrices
Author(s): Bouifoulen, A.; Edely, M.; Kassiba, A.; et al.
Source: PHYSICA B-CONDENSED MATTER, 406 (23): 4500-4504 DEC 1 2011
Document type: Article

Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis

Title: Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis
Author(s): Avci, Davut
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 82 (1): 37-43 NOV 2011
Document type: Article

Synthesis, hypnotic properties and molecular modeling studies of 1,2,7,9-tetraaza-spiro[4.5]dec-2-ene-6,8,10-triones

Title: Synthesis, hypnotic properties and molecular modeling studies of 1,2,7,9-tetraaza-spiro[4.5]dec-2-ene-6,8,10-triones
Author(s): Girgis, Adel S.; Farag, Hanaa; Ismail, Nasser S. M.; et al.
Source: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 46 (10): 4964-4969 OCT 2011
Document type: Article

Regiospecific naphthyl nitration of 5,10,15,20-tetranaphthylporphyrin

Title: Regiospecific naphthyl nitration of 5,10,15,20-tetranaphthylporphyrin
Author(s): Li, Jun; Raabe, Gerhard; Yang, Gao-mai; et al.
Source: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 24 (11): 1030-1038 NOV 2011
Document type: Article

Feasibility study of hydrogen-bonded nucleic acid base pairs in gas and water phases - A theoretical study

Title: Feasibility study of hydrogen-bonded nucleic acid base pairs in gas and water phases - A theoretical study
Author(s): Arshadi, S.; Bekhradnia, A. R.; Ebrahimnejad, A.
Source: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 89 (11): 1403-1409 NOV 2011
Document type: Article

Structure and Energy of Non-Canonical Basepairs: Comparison of Various Computational Chemistry Methods with Crystallographic Ensembles

Title: Structure and Energy of Non-Canonical Basepairs: Comparison of Various Computational Chemistry Methods with Crystallographic Ensembles
Author(s): Panigrahi, Swati; Pal, Rahul; Bhattacharyya, Dhananjay
Source: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 29 (3): 541-556 DEC 2011
Document type: Article

How Molecular Interactions Affect Crystal Morphology: The Case of Haloperidol

Title: How Molecular Interactions Affect Crystal Morphology: The Case of Haloperidol
Author(s): Destri, Giovanni Li; Marrazzo, Agostino; Rescifina, Antonio; et al.
Source: JOURNAL OF PHARMACEUTICAL SCIENCES, 100 (11): 4896-4906 NOV 2011
Document type: Article

Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions

Title: Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions
Author(s): Schenker, Sebastian; Schneider, Christopher; Tsogoeva, Svetlana B.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (11): 3586-3595 NOV 2011
Document type: Article

A Fluorescence Study of New Angular Polycyclic Blue Light-Emitting pyrazolo[3,4-h][1,6]naphthyridine and their Interaction with Bovine Serum Albumin (BSA)

Title: A Fluorescence Study of New Angular Polycyclic Blue Light-Emitting pyrazolo[3,4-h][1,6]naphthyridine and their Interaction with Bovine Serum Albumin (BSA)
Author(s): Patil, Sandeep R.; Shelar, Deepak P.; Rote, Ramhari V.; et al.
Source: JOURNAL OF FLUORESCENCE, 21 (6): 2037-2052 NOV 2011
Document type: Article

Combatting ionic aggregation using dielectric forces-combining modeling/simulation and experimental results to explain end-capping of primary amine functionalized polystyrene

Title: Combatting ionic aggregation using dielectric forces-combining modeling/simulation and experimental results to explain end-capping of primary amine functionalized polystyrene
Author(s): Messman, Jamie M.; Pickel, Deanna L.; Goswami, Monojoy; et al.
Source: POLYMER CHEMISTRY, 2 (11): 2481-2489 2011
Document type: Article

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO

Title: Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO
Author(s): Lopata, K.; Reslan, R.; Kowaska, M.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (11): 3686-3693 NOV 2011
Document type: Article

Platinum porphyrins as ionophores in polymeric membrane electrodes

Title: Platinum porphyrins as ionophores in polymeric membrane electrodes
Author(s): Lvova, Larisa; Verrelli, Giorgio; Stefanelli, Manuela; et al.
Source: ANALYST, 136 (23): 4966-4976 2011
Document type: Article

Accounting for non-optimal interactions in molecular recognition: a study of ion-pi complexes using a QM/MM model with a dipole-polarisable MM region

Title: Accounting for non-optimal interactions in molecular recognition: a study of ion-pi complexes using a QM/MM model with a dipole-polarisable MM region
Author(s): Wang, Qiantao; Bryce, Richard A.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (43): 19401-19408 2011
Document type: Article

Comparative Study of B(x)N(y)C(z) Nanojunctions Fragments

Title: Comparative Study of B(x)N(y)C(z) Nanojunctions Fragments
Author(s): de Souza Batista, Fabiana Aparecida; Manzanares, Raquel Dastre; dos Reis Junior, Magno; et al.
Source: MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, 14 (3): 281-286 JUL-SEP 2011
Document type: Article

Computational Modeling of the Catalytic Mechanism of Human Placental Alkaline Phosphatase (PLAP)

Title: Computational Modeling of the Catalytic Mechanism of Human Placental Alkaline Phosphatase (PLAP)
Author(s): Borosky, Gabriela L.; Lin, Susana
Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 51 (10): 2538-2548 OCT 2011
Document type: Article

Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study

Title: Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study
Author(s): Ibrahim, Mahmoud A. A.
Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 51 (10): 2549-2559 OCT 2011
Document type: Article

Thermochemistry and Reaction Paths in the Oxidation Reaction of Benzoyl Radical: C(6)H(5)C(center dot)(=O)

Title: Thermochemistry and Reaction Paths in the Oxidation Reaction of Benzoyl Radical: C(6)H(5)C(center dot)(=O)
Author(s): Sebbar, Nadia; Bozzelli, Joseph W.; Bockhorn, Henning
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 115 (42): 11897-11914 OCT 27 2011
Document type: Article

Calculated carbon-hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules

Title: Calculated carbon-hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules
Author(s): Sharp, Thomas R.
Source: INTERNATIONAL JOURNAL OF PHARMACEUTICS, 418 (2): 304-317 OCT 14 2011
Document type: Article

Theoretical study of the excited states of the photosynthetic reaction center in photosystem II: Electronic structure, interactions, and their origin

Title: Theoretical study of the excited states of the photosynthetic reaction center in photosystem II: Electronic structure, interactions, and their origin
Author(s): Kitagawa, Yuya; Matsuda, Kenji; Hasegawa, Jun-ya
Source: BIOPHYSICAL CHEMISTRY, 159 (2-3): 227-236 DEC 2011
Document type: Article

Raman and infrared spectra of cellobiose in the solid state: What can be learned from single-molecule calculations?

Title: Raman and infrared spectra of cellobiose in the solid state: What can be learned from single-molecule calculations?
Author(s): Xie, Hong-bin; Pincu, Madeleine; Brauer, Brina; et al.
Source: CHEMICAL PHYSICS LETTERS, 514 (4-6): 284-290 OCT 6 2011
Document type: Article

AM1*parameters for palladium and silver

Title: AM1*parameters for palladium and silver
Author(s): Kayi, Hakan; Clark, Timothy
Source: JOURNAL OF MOLECULAR MODELING, 17 (10): 2585-2600 OCT 2011
Document type: Article

New insights into the structural requirements for pro-apoptotic agents based on 2,4-diaminoquinazoline, 2,4-diaminopyrido[2,3-d]pyrimidine and 2,4-diaminopyrimidine derivatives

Title: New insights into the structural requirements for pro-apoptotic agents based on 2,4-diaminoquinazoline, 2,4-diaminopyrido[2,3-d]pyrimidine and 2,4-diaminopyrimidine derivatives
Author(s): Font, Maria; Gonzalez, Alvaro; Antonio Palop, Juan; et al.
Source: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 46 (9): 3887-3899 SEP 2011
Document type: Article

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Empirical Hydrogen-Bond Potential FunctionsuAn Old Hat Reconditioned

Title: Empirical Hydrogen-Bond Potential FunctionsuAn Old Hat Reconditioned
Author(s): Korth, Martin
Source: CHEMPHYSCHEM, 12 (17): 3131-3142 DEC 9 2011
Document type: Review

Singlet-triplet (S(0) -> T(1)) excitation energies of the [4 x n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study

Title: Singlet-triplet (S(0) -> T(1)) excitation energies of the [4 x n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study
Author(s): Rayne, Sierra; Forest, Kaya
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY, 977 (1-3): 163-167 DEC 15 2011
Document type: Article

Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers

Title: Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers
Author(s): Dickson, Callum J.; Gee, Antony D.; Bennacef, Idriss; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (48): 21552-21557 2011
Document type: Article

On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids

Title: On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids
Author(s): Alexandrova, Anastassia N.; Jorgensen, William L.
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 115 (46): 13624-13632 NOV 24 2011
Document type: Article

Competition between Reaction and Intramolecular Energy Redistribution in Solution: Observation and Nature of Nonstatistical Dynamics in the Ozonolysis of Vinyl Ethers

Title: Competition between Reaction and Intramolecular Energy Redistribution in Solution: Observation and Nature of Nonstatistical Dynamics in the Ozonolysis of Vinyl Ethers
Author(s): Quijano, Larisa Mae M.; Singleton, Daniel A.
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133 (35): 13824-13827 SEP 7 2011
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Experimental (IR/Raman and (1)H/(13)C NMR) and Theoretical (DFT) Studies of the Preferential Conformations Adopted by L-Lactic Acid Oligomers and Poly(L-lactic acid) Homopolymer

Title: Experimental (IR/Raman and (1)H/(13)C NMR) and Theoretical (DFT) Studies of the Preferential Conformations Adopted by L-Lactic Acid Oligomers and Poly(L-lactic acid) Homopolymer
Author(s): Jarmelo, S.; Marques, D. A. S.; Simoes, P. N.; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 116 (1): 9-21 JAN 12 2012
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Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

Title: Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
Author(s): Rezac, Jan; Hobza, Pavel
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (1): 141-151 JAN 2012
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Theoretical study of inclusion complexes of dopamine with beta-cyclodextrin based on PM6, ONIOM, and natural bonding orbital analysis

Title: Theoretical study of inclusion complexes of dopamine with beta-cyclodextrin based on PM6, ONIOM, and natural bonding orbital analysis
Author(s): Djemil, Rayenne; Khatmi, Djameleddine
Source: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 89 (12): 1519-1524 DEC 2011
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Structure Analysis of Molecular Compounds with Z '=2 Using Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its Derivatives

Title: Structure Analysis of Molecular Compounds with Z '=2 Using Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its Derivatives
Author(s): Das, Uday; Chattopadhyay, Basab; Mukherjee, Monika; et al.
Source: CRYSTAL GROWTH & DESIGN, 12 (1): 466-474 JAN 2012
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A QUANTUM CHEMICAL STUDY OF THE FORMATION OF 2-HYDROPEROXY-COELENTERAZINE IN THE Ca(2+)-REGULATED PHOTOPROTEIN OBELIN

Title: A QUANTUM CHEMICAL STUDY OF THE FORMATION OF 2-HYDROPEROXY-COELENTERAZINE IN THE Ca(2+)-REGULATED PHOTOPROTEIN OBELIN
Author(s): Antipina, L. Yu; Tomilin, F. N.; Vysotskii, E. S.; et al.
Source: JOURNAL OF STRUCTURAL CHEMISTRY, 52 (5): 870-875 OCT 2011
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A new manner to use application of Shannon Entropy in similarity computation

Title: A new manner to use application of Shannon Entropy in similarity computation
Author(s): Tarko, Laszlo
Source: JOURNAL OF MATHEMATICAL CHEMISTRY, 49 (10): 2330-2344 NOV 2011
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Structural and theoretical-experimental physicochemical study of trimethoprim/randomly methylated-beta-cyclodextrin binary system

Title: Structural and theoretical-experimental physicochemical study of trimethoprim/randomly methylated-beta-cyclodextrin binary system
Author(s): Kubota, Daniela; Lopes Macedo, Osmir Fabiano; Santana Andrade, George Ricardo; et al.
Source: CARBOHYDRATE RESEARCH, 346 (17): 2746-2751 DEC 13 2011
Document type: Article

Toward Mechanosynthesis of Diamondoid Structures: VII. Simple Strategy of Building Atomically Perfect SPM Tip Through Attachment of C(60) Molecule to Commercial Silicon Tip by Controlled Hydrogen Atom Desorption from Tip Asperity Si(111) Silicon Surface

Title: Toward Mechanosynthesis of Diamondoid Structures: VII. Simple Strategy of Building Atomically Perfect SPM Tip Through Attachment of C(60) Molecule to Commercial Silicon Tip by Controlled Hydrogen Atom Desorption from Tip Asperity Si(111) Silicon Surface
Author(s): Herman, Aleksander
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8 (9): 1703-1709 SEP 2011
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Rhodium/tris-binaphthyl chiral monophosphite complexes: Efficient catalysts for the hydroformylation of disubstituted aryl olefins

Title: Rhodium/tris-binaphthyl chiral monophosphite complexes: Efficient catalysts for the hydroformylation of disubstituted aryl olefins
Author(s): Carrilho, Rui M. B.; Neves, A. C. B.; Lourenco, Mirtha A. O.; et al.
Source: JOURNAL OF ORGANOMETALLIC CHEMISTRY, 698 (): 28-34 FEB 1 2011
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Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene

Title: Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene
Author(s): Camilo, A., Jr.; dos Santos, R. P. B.; Coluci, V. R.; et al.
Source: MOLECULAR SIMULATION, 38 (1): 1-7 2012
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3D-QSAR studies on purine-carbonitriles as cruzain inhibitors: comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA)

Title: 3D-QSAR studies on purine-carbonitriles as cruzain inhibitors: comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA)
Author(s): Mendez-Lucio, Oscar; Perez-Villanueva, Jaime; Romo-Mancillas, Antonio; et al.
Source: MEDCHEMCOMM, 2 (11): 1058-1065 NOV 2011
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Empirical Hydrogen-Bond Potential FunctionsuAn Old Hat Reconditioned

Title: Empirical Hydrogen-Bond Potential FunctionsuAn Old Hat Reconditioned
Author(s): Korth, Martin
Source: CHEMPHYSCHEM, 12 (17): 3131-3142 DEC 9 2011
Document type: Review

Atomistic modeling of parylene-metal interactions for surface micro-structuring

Title: Atomistic modeling of parylene-metal interactions for surface micro-structuring
Author(s): Vasenkov, Alex V.
Source: JOURNAL OF MOLECULAR MODELING, 17 (12): 3219-3228 DEC 2011
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Structural Extension from an Isonicotinic Acid Dimer to 4-(4-Pyridyl)benzoic Acid (pybenH) Dimer: X-ray Crystal Structure Analysis and Inclusion Properties of a Hydrogen-Bonded Coordination Polymer [Ni(SCN)(2)(pybenH)(2)](infinity)

Title: Structural Extension from an Isonicotinic Acid Dimer to 4-(4-Pyridyl)benzoic Acid (pybenH) Dimer: X-ray Crystal Structure Analysis and Inclusion Properties of a Hydrogen-Bonded Coordination Polymer [Ni(SCN)(2)(pybenH)(2)](infinity)
Author(s): Sekiya, Ryo; Nishildori, Shin-ichi
Source: CRYSTAL GROWTH & DESIGN, 11 (12): 5574-5591 DEC 2011
Document type: Article

Singlet-triplet (S(0) -> T(1)) excitation energies of the [4 x n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study

Title: Singlet-triplet (S(0) -> T(1)) excitation energies of the [4 x n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study
Author(s): Rayne, Sierra; Forest, Kaya
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY, 977 (1-3): 163-167 DEC 15 2011
Document type: Article

Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

Title: Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods
Author(s): Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel; et al.
Source: THEORETICAL CHEMISTRY ACCOUNTS, 130 (4-6): 609-632 DEC 2011
Document type: Article

Unusually High Dispersion of Nitrogen-Doped Carbon Nanotubes in DNA Solution

Title: Unusually High Dispersion of Nitrogen-Doped Carbon Nanotubes in DNA Solution
Author(s): Kim, Jin Hee; Kataoka, Masakazu; Fujisawa, Kazunori; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 115 (48): 14295-14300 DEC 8 2011
Document type: Article

Theoretical aspects of spin-spin couplings

Title: Theoretical aspects of spin-spin couplings
Author(s): Jazwinski, Jaroslaw
Source: NUCLEAR MAGNETIC RESONANCE, VOL 40, 40 (): 134-161 2011
Document type: Article; Book Chapter

The nature of base stacking: a Monte Carlo study

Title: The nature of base stacking: a Monte Carlo study
Author(s): Dailidonis, Vladimir V.; Danilov, Victor I.; Fruechtl, Herbert A.; et al.
Source: THEORETICAL CHEMISTRY ACCOUNTS, 130 (4-6): 859-870 DEC 2011
Document type: Article

Estimation of Mayr Electrophilicity with a Quantitative Structure-Property Relationship Approach Using Empirical and DFT Descriptors

Title: Estimation of Mayr Electrophilicity with a Quantitative Structure-Property Relationship Approach Using Empirical and DFT Descriptors
Author(s): Pereira, Florbela; Latino, Diogo A. R. S.; Aires-de-Sousa, Joao
Source: JOURNAL OF ORGANIC CHEMISTRY, 76 (22): 9312-9319 NOV 18 2011
Document type: Article

Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment

Title: Use of PM6 quantum-chemical calculations in studying the properties of antioxidants in the biological environment
Author(s): Volod'kin, A. A.; Zaikov, G. E.; Kurkovskaya, L. N.; et al.
Source: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 5 (5): 836-845 OCT 2011
Document type: Article

Novel semisquaraine regioisomers: isolation, divergent chemical reactivity and photophysical properties

Title: Novel semisquaraine regioisomers: isolation, divergent chemical reactivity and photophysical properties
Author(s): Avirah, Rekha R.; Jyothish, Kuthanapillil; Suresh, Cherumuttathu H.; et al.
Source: CHEMICAL COMMUNICATIONS, 47 (48): 12822-12824 2011
Document type: Article

Phenylalanine 93 of the human UGT1A10 plays a major role in the interactions of the enzyme with estrogens

Title: Phenylalanine 93 of the human UGT1A10 plays a major role in the interactions of the enzyme with estrogens
Author(s): Hoglund, Camilla; Sneitz, Nina; Radominska-Pandya, Anna; et al.
Source: STEROIDS, 76 (13): 1465-1473 DEC 11 2011
Document type: Article

d -> f Energy Transfer in a Series of Ir(III)/Eu(III) Dyads: Energy-Transfer Mechanisms and White-Light Emission

Title: d -> f Energy Transfer in a Series of Ir(III)/Eu(III) Dyads: Energy-Transfer Mechanisms and White-Light Emission
Author(s): Sykes, Daniel; Tidmarsh, Ian S.; Barbieri, Andrea; et al.
Source: INORGANIC CHEMISTRY, 50 (22): 11323-11339 NOV 21 2011
Document type: Article

Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations

Title: Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations
Author(s): Schrier, Joshua
Source: ACS APPLIED MATERIALS & INTERFACES, 3 (11): 4451-4458 NOV 2011
Document type: Article

Amylose-Vanillin Complexation Assessed by a Joint Experimental and Theoretical Analysis

Title: Amylose-Vanillin Complexation Assessed by a Joint Experimental and Theoretical Analysis
Author(s): Rodriguez, Silvio D.; Bernik, Delia L.; Mereau, Raphael; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 115 (47): 23315-23322 DEC 1 2011
Document type: Article

Synthesis and Use of Borane and Platinum(II) Complexes of 3-Diphenylphosphino-1-phenylphospholane (LuPhos)

Title: Synthesis and Use of Borane and Platinum(II) Complexes of 3-Diphenylphosphino-1-phenylphospholane (LuPhos)
Author(s): Pietrusiewicz, K. Michal; Flis, Anna; Ujj, Viktoria; et al.
Source: HETEROATOM CHEMISTRY, 22 (6): 730-736 2011
Document type: Article

A comparative study of the purification of betanin

Title: A comparative study of the purification of betanin
Author(s): Pires Goncalves, Leticia Christina; de Souza Trassi, Marco Aurelio; Lopes, Nathana Barbosa; et al.
Source: FOOD CHEMISTRY, 131 (1): 231-238 MAR 1 2012
Document type: Article

Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis

Title: Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis
Author(s): Avci, Davut
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 82 (1): 37-43 NOV 2011
Document type: Article

CORRELATION ANALYSIS OF IR, (1)H- AND (13)C-NMR SPECTRAL DATA OF N-ALKYL AND N-CYCLOALKYL CYANOACETAMIDES

Title: CORRELATION ANALYSIS OF IR, (1)H- AND (13)C-NMR SPECTRAL DATA OF N-ALKYL AND N-CYCLOALKYL CYANOACETAMIDES
Author(s): Marinkovic, Aleksandar D.; Nedeljkovic, Jelena; Mijin, Dusan Z.; et al.
Source: CHEMICAL INDUSTRY & CHEMICAL ENGINEERING QUARTERLY, 17 (3): 307-314 JUL-SEP 2011
Document type: Article

In Vitro Anti-HMPV Activity of Meroditerpenoids from Marine Alga Stypopodium zonale (Dictyotales)

Title: In Vitro Anti-HMPV Activity of Meroditerpenoids from Marine Alga Stypopodium zonale (Dictyotales)
Author(s): Mendes, Gabriella; Soares, Angelica Ribeiro; Sigiliano, Lorena; et al.
Source: MOLECULES, 16 (10): 8437-8450 OCT 2011
Document type: Article

Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins

Title: Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins
Author(s): Kim, Seonah; Chmely, Stephen C.; Nimos, Mark R.; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2 (22): 2846-2852 NOV 17 2011
Document type: Article

Photoluminescence studies on europium-based scorpionate-complex

Title: Photoluminescence studies on europium-based scorpionate-complex
Author(s): Bortoluzzi, Marco; Paolucci, Gino; Polizzi, Stefano; et al.
Source: INORGANIC CHEMISTRY COMMUNICATIONS, 14 (11): 1762-1766 NOV 2011
Document type: Article

Temporal quantum mechanics/molecular mechanics: Extending the time scales accessible in molecular dynamics simulations of reactions

Title: Temporal quantum mechanics/molecular mechanics: Extending the time scales accessible in molecular dynamics simulations of reactions
Author(s): Dayal, Prakash; Weyand, Sabine A.; McNeish, Joanne; et al.
Source: CHEMICAL PHYSICS LETTERS, 516 (4-6): 263-267 NOV 18 2011
Document type: Article

Conformer interconversion in a switchable porous organic cage

Title: Conformer interconversion in a switchable porous organic cage
Author(s): Jelfs, Kim E.; Schiffmann, Florian; Jones, James T. A.; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (45): 20081-20085 2011
Document type: Article

Spectrophotometric investigations and computational calculations of prototropic tautomerism and acid-base properties of some new azo dyes

Title: Spectrophotometric investigations and computational calculations of prototropic tautomerism and acid-base properties of some new azo dyes
Author(s): Ebead, Y. H.
Source: DYES AND PIGMENTS, 92 (1): 705-713 JAN 2012
Document type: Article

Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions

Title: Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions
Author(s): Schenker, Sebastian; Schneider, Christopher; Tsogoeva, Svetlana B.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (11): 3586-3595 NOV 2011
Document type: Article

Density functional theory (DFT) calculations of the proton nuclear magnetic resonance (NMR) spin-Hamiltonian parameters for serine

Title: Density functional theory (DFT) calculations of the proton nuclear magnetic resonance (NMR) spin-Hamiltonian parameters for serine
Author(s): Atieh, Z.; Allouche, A. R.; Graveron-Demilly, D.; et al.
Source: MEASUREMENT SCIENCE & TECHNOLOGY, 22 (11): NOV 2011
Document type: Article

Rapid and selective determination of UV filters in seawater by liquid chromatography-tandem mass spectrometry combined with stir bar sorptive extraction

Title: Rapid and selective determination of UV filters in seawater by liquid chromatography-tandem mass spectrometry combined with stir bar sorptive extraction
Author(s): Nguyen, Kieu T. N.; Scapolla, Carlo; Di Carro, Marina; et al.
Source: TALANTA, 85 (5): 2375-2384 OCT 15 2011
Document type: Article

Tetrathiaheterohelicene Phosphanes as Helical-Shaped Chiral Ligands for Catalysis

Title: Tetrathiaheterohelicene Phosphanes as Helical-Shaped Chiral Ligands for Catalysis
Author(s): Monteforte, Marco; Cauteruccio, Silvia; Maiorana, Stefano; et al.
Source: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, (28): 5649-5658 OCT 2011
Document type: Article

On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale

Title: On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale
Author(s): Cantillo, David; Avalos, Martin; Babiano, Reyes; et al.
Source: ORGANIC & BIOMOLECULAR CHEMISTRY, 9 (22): 7638-7642 2011
Document type: Article

Selective one-step synthesis of triple-decker (porphyrinato)(phthalocyaninato) early lanthanides: the balance of concurrent processes

Title: Selective one-step synthesis of triple-decker (porphyrinato)(phthalocyaninato) early lanthanides: the balance of concurrent processes
Author(s): Birin, Kirill P.; Gorbunova, Yulia G.; Tsivadze, Aslan Yu.
Source: DALTON TRANSACTIONS, 40 (43): 11539-11549 2011
Document type: Article

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

Title: Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States
Author(s): Trani, Fabio; Scalmani, Giovanni; Zheng, Guishan; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (10): 3304-3313 OCT 2011
Document type: Article

Calculated carbon-hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules

Title: Calculated carbon-hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules
Author(s): Sharp, Thomas R.
Source: INTERNATIONAL JOURNAL OF PHARMACEUTICS, 418 (2): 304-317 OCT 14 2011
Document type: Article

Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations

Title: Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations
Author(s): Sugawara, Shuichi; Yoshikawa, Takehiro; Takayanagi, Toshiyuki; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 115 (42): 11486-11494 OCT 27 2011
Document type: Article

The Lithium-Thiophene Riddle Revisited

Title: The Lithium-Thiophene Riddle Revisited
Author(s): Korth, Martin; Grimme, Stefan; Towler, Mike D.
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 115 (42): 11734-11739 OCT 27 2011
Document type: Article

Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study

Title: Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study
Author(s): Ibrahim, Mahmoud A. A.
Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING, 51 (10): 2549-2559 OCT 2011
Document type: Article

Highly fluorescent organic nanoparticles of thiacyanine dye: A synergetic effect of intermolecular H-aggregation and restricted intramolecular rotation

Title: Highly fluorescent organic nanoparticles of thiacyanine dye: A synergetic effect of intermolecular H-aggregation and restricted intramolecular rotation
Author(s): Yao, Hiroshi; Ashiba, Koji
Source: RSC ADVANCES, 1 (5): 834-838 2011
Document type: Article

Modelling of the gas-phase phosphate group loss and rearrangement in phosphorylated peptides

Title: Modelling of the gas-phase phosphate group loss and rearrangement in phosphorylated peptides
Author(s): Rozman, Marko
Source: JOURNAL OF MASS SPECTROMETRY, 46 (9): 949-955 SEP 2011
Document type: Article

Noncovalent interactions in biochemistry

Title: Noncovalent interactions in biochemistry
Author(s): Riley, Kevin E.; Hobza, Pavel
Source: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 1 (1): 3-17 JAN-FEB 2011
Document type: Article

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