Recent chemistry articles citing

Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques

Title: Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
Author(s): Bryce, Richard A.; Hillier, Ian H.
Source: CURRENT PHARMACEUTICAL DESIGN, 20 (20): 3293-3302 2014
Document Type: Article

2D Chiral Structures in Quinoline Mixed Langmuir Monolayers

Title: 2D Chiral Structures in Quinoline Mixed Langmuir Monolayers
Author(s): Rubia-Paya, Carlos; Giner-Casares, Juan J.; Martin-Romero, Maria T.; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (20): 10844-10854 MAY 22 2014
Document Type: Article

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

Title: Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
Author(s): Mazack, Michael J. M.; Gao, Jiali
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (20): MAY 28 2014
Document Type: Article

Theoretical study on the chemical fixation of carbon dioxide with propylene oxide catalyzed by ammonium and guanidinium salts

Title: Theoretical study on the chemical fixation of carbon dioxide with propylene oxide catalyzed by ammonium and guanidinium salts
Author(s): Foltran, Stephanie; Mereau, Raphael; Tassaing, Thierry
Source: CATALYSIS SCIENCE & TECHNOLOGY, 4 (6): 1585-1597 2014
Document Type: Article

New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer

Title: New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer
Author(s): Viana, Rodrigo da Silva; Lago Falcao, Eduardo Henrrique; Lisboa Dutra, Jose Diogo; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 281 (): 1-7 MAY 1 2014
Document Type: Article

Structural significance of modified nucleosides k(2)C and t(6)A present in the anticodon loop of tRNA(Ile)

Title: Structural significance of modified nucleosides k(2)C and t(6)A present in the anticodon loop of tRNA(Ile)
Author(s): Sambhare, Susmit B.; Kumbhar, Bajarang V.; Kamble, Asmita D.; et al.
Source: RSC ADVANCES, 4 (27): 14176-14188 2014
Document Type: Article

Cytotoxicity and topoisomerase I/II inhibition activity of novel 4-aryl/alkyl-1-(piperidin-4-yl)-carbonylthiosemicarbazides and 4-benzoylthiosemicarbazides

Title: Cytotoxicity and topoisomerase I/II inhibition activity of novel 4-aryl/alkyl-1-(piperidin-4-yl)-carbonylthiosemicarbazides and 4-benzoylthiosemicarbazides
Author(s): Siwek, Agata; Bielawska, Anna; Maciorkowska, Elzbieta; et al.
Source: JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 29 (2): 243-248 APR 2014
Document Type: Article

Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100

Title: Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100
Author(s): Reenu, Vikas
Source: ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY, 101 (): 42-50 MAR 2014
Document Type: Article

Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists

Title: Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists
Author(s): Galeazzi, Roberta; Massaccesi, Luca; Piva, Francesco; et al.
Source: JOURNAL OF MOLECULAR MODELING, 20 (3): MAR 2014
Document Type: Article

Structure and electronic properties of azadirachtin

Title: Structure and electronic properties of azadirachtin
Author(s): de Castro, Elton A. S.; de Oliveira, Daniel A. B.; Farias, Sergio A. S.; et al.
Source: JOURNAL OF MOLECULAR MODELING, 20 (2): FEB 2014
Document Type: Article

Semiempirical quantum-chemical methods

Title: Semiempirical quantum-chemical methods
Author(s): Thiel, Walter
Source: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (2): 145-157 MAR 2014
Document Type: Article

Theoretical estimation of the aqueous pK(a)s of thiols

Title: Theoretical estimation of the aqueous pK(a)s of thiols
Author(s): Hunter, Nora E.; Seybold, Paul G.
Source: MOLECULAR PHYSICS, 112 (3-4): 340-348 FEB 16 2014
Document Type: Article

Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium

Title: Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium
Author(s): Filho, Manoel A. M.; Dutra, Jose Diogo L.; Rocha, Gerd B.; et al.
Source: PLOS ONE, 9 (1): JAN 31 2014
Document Type: Article

XML feed

Enhanced noscapine delivery using estrogen-receptor-targeted nanoparticles for breast cancer therapy

Title: Enhanced noscapine delivery using estrogen-receptor-targeted nanoparticles for breast cancer therapy
Author(s): Madan, Jitender; Gundala, Sushma R.; Kasetti, Yoganjaneyulu; et al.
Source: ANTI-CANCER DRUGS, 25 (6): 704-716 JUL 2014
Document Type: Article

Electro-Optics Characteristics of Organic Thin-Film by Employing Fluorinated Self-Assembled Monolayer

Title: Electro-Optics Characteristics of Organic Thin-Film by Employing Fluorinated Self-Assembled Monolayer
Author(s): Park, Sang-Geon; Mori, Tatsuo
Source: ECS SOLID STATE LETTERS, 3 (7): R29-R31 2014
Document Type: Article

Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques

Title: Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
Author(s): Bryce, Richard A.; Hillier, Ian H.
Source: CURRENT PHARMACEUTICAL DESIGN, 20 (20): 3293-3302 2014
Document Type: Article

Probing aggregation and encapsulation behaviour of structurally akin ketocyanine dyes in aqueous media containing beta-cyclodextrin: A spectroscopic analysis

Title: Probing aggregation and encapsulation behaviour of structurally akin ketocyanine dyes in aqueous media containing beta-cyclodextrin: A spectroscopic analysis
Author(s): Kedia, Niraja; Sarkar, Amrita; Purkayastha, Pradipta; et al.
Source: JOURNAL OF MOLECULAR LIQUIDS, 195 (): 259-266 JUL 2014
Document Type: Article

New Quantitative Structure-Fragmentation Relationship Strategy for Chemical Structure Identification Using the Calculated Enthalpy of Formation as a Descriptor for the Fragments Produced in Electron Ionization Mass Spectrometry: A Case Study with Tetrachl

Title: New Quantitative Structure-Fragmentation Relationship Strategy for Chemical Structure Identification Using the Calculated Enthalpy of Formation as a Descriptor for the Fragments Produced in Electron Ionization Mass Spectrometry: A Case Study with Tetrachlorinated Biphenyls
Author(s): Dinca, Nicolae; Dragan, Simona; Dinca, Mihael; et al.
Source: ANALYTICAL CHEMISTRY, 86 (10): 4949-4955 MAY 20 2014
Document Type: Article

Ab initio study of dehalohydrogenation reaction of 2-halo-2,3-dihydrophosphinine

Title: Ab initio study of dehalohydrogenation reaction of 2-halo-2,3-dihydrophosphinine
Author(s): Il Beigi, H. Shirani; Nikbakht, M.; pour, P. Ghanbar
Source: JOURNAL OF STRUCTURAL CHEMISTRY, 55 (2): 217-222 MAR 2014
Document Type: Article

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

Title: Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
Author(s): Mazack, Michael J. M.; Gao, Jiali
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (20): MAY 28 2014
Document Type: Article

Nectandra amazonum-Derived Flavonoids as COX-1 Inhibitors: In Vitro and Docking Studies

Title: Nectandra amazonum-Derived Flavonoids as COX-1 Inhibitors: In Vitro and Docking Studies
Author(s): Daniel Valdes-Barrera, Ivan; Enrique Cuca-Suarez, Luis; David Coy-Barrera, Ericsson
Source: NATURAL PRODUCT COMMUNICATIONS, 9 (5): 649-652 MAY 2014
Document Type: Article

Synthesis and biological activity of 4-aryl-3-benzoyl-5-phenylspiro [pyrrolidine-2.3 '-indolin]-2 '-one derivatives as novel potent inhibitors of advanced glycation end product

Title: Synthesis and biological activity of 4-aryl-3-benzoyl-5-phenylspiro [pyrrolidine-2.3 '-indolin]-2 '-one derivatives as novel potent inhibitors of advanced glycation end product
Author(s): Kaur, Anjandeep; Singh, Baldev; Vyas, Bhawna; et al.
Source: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 79 (): 282-289 MAY 22 2014
Document Type: Article

Modeling charge transport in C-60-based self-assembled monolayers for applications in field-effect transistors

Title: Modeling charge transport in C-60-based self-assembled monolayers for applications in field-effect transistors
Author(s): Leitherer, S.; Jaeger, C. M.; Halik, M.; et al.
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (20): MAY 28 2014
Document Type: Article

Comparative Studies on Two 1,8-Naphthalimide Derivatives with Experimental and Theoretical Methods

Title: Comparative Studies on Two 1,8-Naphthalimide Derivatives with Experimental and Theoretical Methods
Author(s): Zhao Pu-Su; Jing Long; Li Yu-Feng; et al.
Source: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 33 (5): 676-686 2014
Document Type: Article

Network reaction of 2,6-bis(2-hydroxybenzilidene)cyclohexanone by external stimuli

Title: Network reaction of 2,6-bis(2-hydroxybenzilidene)cyclohexanone by external stimuli
Author(s): Pana, Ana-Maria; Badea, Valentin; Banica, Radu; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 283 (): 22-28 JUN 1 2014
Document Type: Article

Quantum mechanical/molecular mechanical studies of zinc hydrolases

Title: Quantum mechanical/molecular mechanical studies of zinc hydrolases
Author(s): Xu, Dingguo; Cui, Qiang; Guo, Hua
Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 33 (1): 1-41 JAN 2 2014
Document Type: Review

QSPR prediction of chromatographic retention times of pesticides: Partition and fractal indices

Title: QSPR prediction of chromatographic retention times of pesticides: Partition and fractal indices
Author(s): Torrens, Francisco; Castellano, Gloria
Source: JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART B-PESTICIDES FOOD CONTAMINANTS AND AGRICULTURAL WASTES, 49 (6): 400-407 JUN 3 2014
Document Type: Article

A novel water soluble solvatochromic probe as a micropolarity reporter for homogeneous and microheterogeneous media

Title: A novel water soluble solvatochromic probe as a micropolarity reporter for homogeneous and microheterogeneous media
Author(s): Sarkar, Amrita; Kedia, Niraja; Bagchi, Sanjib
Source: JOURNAL OF LUMINESCENCE, 151 (): 111-122 JUL 2014
Document Type: Article

Fragmentation of the adenine and guanine molecules induced by electron collisions

Title: Fragmentation of the adenine and guanine molecules induced by electron collisions
Author(s): Minaev, B. F.; Shafranyosh, M. I.; Svida, Yu Yu; et al.
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (17): MAY 7 2014
Document Type: Article

ANALYSIS OF ACID-BASE PROPERTIES OF SOME p-SUBSTITUTED AROMATIC HYDRAZONES IN AQUEOUS PERCHLORIC ACID BY SPECTROPHOTOMETRIC AND SEMIEMPIRICAL METHODS

Title: ANALYSIS OF ACID-BASE PROPERTIES OF SOME p-SUBSTITUTED AROMATIC HYDRAZONES IN AQUEOUS PERCHLORIC ACID BY SPECTROPHOTOMETRIC AND SEMIEMPIRICAL METHODS
Author(s): Jankulovska, Mirjana S.; Spirevska, Ilinka
Source: MACEDONIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING, 33 (1): 85-94 2014
Document Type: Article

Solvent Variables Controlling Electric Double Layer Capacitance at the Metal-Solution Interface

Title: Solvent Variables Controlling Electric Double Layer Capacitance at the Metal-Solution Interface
Author(s): Hou, Yongdan; Aoki, Koichi Jeremiah; Chen, Jingyuan; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (19): 10153-10158 MAY 15 2014
Document Type: Article

Novel Ferrocene Derivatives with Polycyclic Spatial Groups: Synthesis and Application

Title: Novel Ferrocene Derivatives with Polycyclic Spatial Groups: Synthesis and Application
Author(s): Barbakadze, Kh.; Lekishvili, G.; Lekishvili, N.
Source: ASIAN JOURNAL OF CHEMISTRY, 26 (5): 1315-1317 MAR 2014
Document Type: Article

Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package

Title: Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package
Author(s): Borbulevych, Oleg Y.; Plumley, Joshua A.; Martin, Roger I.; et al.
Source: ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 70 (): 1233-1247 MAY 2014
Document Type: Article

FIREBALL/AMBER: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems

Title: FIREBALL/AMBER: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems
Author(s): Mendieta-Moreno, Jesus I.; Walker, Ross C.; Lewis, James P.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (5): 2185-2193 MAY 2014
Document Type: Article

How Accurate Are Transition States from Simulations of Enzymatic Reactions?

Title: How Accurate Are Transition States from Simulations of Enzymatic Reactions?
Author(s): Doron, Dvir; Kohen, Amnon; Nam, Kwangho; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (5): 1863-1871 MAY 2014
Document Type: Article

Corrosion Inhibition of Q235 Mild Steel in 0.5 M H2SO4 Solution by Phytic Acid and Synergistic Iodide Additives

Title: Corrosion Inhibition of Q235 Mild Steel in 0.5 M H2SO4 Solution by Phytic Acid and Synergistic Iodide Additives
Author(s): Chidiebere, Maduabuchi A.; Oguzie, Emeka E.; Liu, Li; et al.
Source: INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 53 (18): 7670-7679 MAY 7 2014
Document Type: Article

Design and Syntheses of Anti-Tuberculosis Agents Inspired by BTZ043 Using a Scaffold Simplification Strategy

Title: Design and Syntheses of Anti-Tuberculosis Agents Inspired by BTZ043 Using a Scaffold Simplification Strategy
Author(s): Tiwari, Rohit; Moellmann, Ute; Cho, Sanghyun; et al.
Source: ACS MEDICINAL CHEMISTRY LETTERS, 5 (5): 587-591 MAY 2014
Document Type: Article

Stereochemistry of Methoxylated Flavonoids from Artemisia semiarida

Title: Stereochemistry of Methoxylated Flavonoids from Artemisia semiarida
Author(s): Turdybekov, K. M.; Rakhimova, B. B.; Makhmutova, A. S.; et al.
Source: CHEMISTRY OF NATURAL COMPOUNDS, 50 (1): 135-136 MAR 2014
Document Type: Article

Two-dimensional functional molecular nanoarchitectures - Complementary investigations with scanning tunneling microscopy and X-ray spectroscopy

Title: Two-dimensional functional molecular nanoarchitectures - Complementary investigations with scanning tunneling microscopy and X-ray spectroscopy
Author(s): Klappenberger, Florian
Source: PROGRESS IN SURFACE SCIENCE, 89 (1): 1-55 FEB 2014
Document Type: Review

Synthesis and evaluation of (-)-Massoialactone and analogues as potential anticancer and anti-inflammatory agents

Title: Synthesis and evaluation of (-)-Massoialactone and analogues as potential anticancer and anti-inflammatory agents
Author(s): Barros, Maria E. S. B.; Freitas, Juliano C. R.; Oliveira, Juliana M.; et al.
Source: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 76 (): 291-300 APR 9 2014
Document Type: Article

The Structural Modeling of the Interaction between Levofloxacin and the Mycobacterium tuberculosis Gyrase Catalytic Site Sheds Light on the Mechanisms of Fluoroquinolones Resistant Tuberculosis in Colombian Clinical Isolates

Title: The Structural Modeling of the Interaction between Levofloxacin and the Mycobacterium tuberculosis Gyrase Catalytic Site Sheds Light on the Mechanisms of Fluoroquinolones Resistant Tuberculosis in Colombian Clinical Isolates
Author(s): Alvarez, N.; Zapata, E.; Mejia, G. I.; et al.
Source: BIOMED RESEARCH INTERNATIONAL, 2014
Document Type: Article

Other SNAr Substitution Pathways

Title: Other SNAr Substitution Pathways
Author(s): Terrier, Francois
Source: MODERN NUCLEOPHILIC AROMATIC SUBSTITUTION, 423-463 2013
Document Type: Article; Book Chapter

Quantum-Informed Multiscale M&S for Energetic Materials

Title: Quantum-Informed Multiscale M&S for Energetic Materials
Author(s): Taylor, DeCarlos E.; Rice, Betsy M.
Source: ADVANCES IN QUANTUM CHEMISTRY, VOL 69, 69 (): 171-219 2014
Document Type: Review; Book Chapter

New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer

Title: New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer
Author(s): Viana, Rodrigo da Silva; Lago Falcao, Eduardo Henrrique; Lisboa Dutra, Jose Diogo; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 281 (): 1-7 MAY 1 2014
Document Type: Article

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK

Title: Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK
Author(s): Ellingson, Benjamin A.; Geballe, Matthew T.; Wlodek, Stanislaw; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28 (3): 289-298 MAR 2014
Document Type: Article

Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field

Title: Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field
Author(s): Boulanger, Eliot; Thiel, Walter
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1795-1809 APR 2014
Document Type: Article

A combined experimental and computational study of the esterification reaction of glycerol with acetic acid

Title: A combined experimental and computational study of the esterification reaction of glycerol with acetic acid
Author(s): Alejandro Bedogni, Gabriel; Liliana Padro, Cristina; Beatriz Okulik, Nora
Source: JOURNAL OF MOLECULAR MODELING, 20 (4): APR 2014
Document Type: Article

Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge

Title: Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge
Author(s): Genheden, Samuel; Martinez, Ana I. Cabedo; Criddle, Michael P.; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28 (3): 187-200 MAR 2014
Document Type: Article

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

Title: Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
Author(s): Koziara, Katarzyna B.; Stroet, Martin; Malde, Alpeshkumar K.; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28 (3): 221-233 MAR 2014
Document Type: Article

Tailored Donor-Acceptor Polymers with an A-D1-A-D2 Structure: Controlling Intermolecular Interactions to Enable Enhanced Polymer Photovoltaic Devices

Title: Tailored Donor-Acceptor Polymers with an A-D1-A-D2 Structure: Controlling Intermolecular Interactions to Enable Enhanced Polymer Photovoltaic Devices
Author(s): Qin, Tianshi; Zajaczkowski, Wojciech; Pisula, Wojciech; et al.
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136 (16): 6049-6055 APR 23 2014
Document Type: Article

Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods

Title: Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods
Author(s): Shao, Yonghua; Liu, Jining; Wang, Meixia; et al.
Source: ATMOSPHERIC ENVIRONMENT, 88 (): 212-218 MAY 2014
Document Type: Article

Marsupellins A-F, ent-Longipinane-Type Sesquiterpenoids from the Chinese Liverwort Marsupella alpine with Acetylcholinesterase Inhibitory Activity

Title: Marsupellins A-F, ent-Longipinane-Type Sesquiterpenoids from the Chinese Liverwort Marsupella alpine with Acetylcholinesterase Inhibitory Activity
Author(s): Zhang, Jiaozhen; Fan, Peihong; Zhu, Rongxiu; et al.
Source: JOURNAL OF NATURAL PRODUCTS, 77 (4): 1031-1036 APR 2014
Document Type: Article

Exploring 5-nitrofuran derivatives against nosocomial pathogens: Synthesis, antimicrobial activity and chemometric analysis

Title: Exploring 5-nitrofuran derivatives against nosocomial pathogens: Synthesis, antimicrobial activity and chemometric analysis
Author(s): Zorzi, Rodrigo Rocha; Jorge, Salomao Doria; Palace-Berl, Fanny; et al.
Source: BIOORGANIC & MEDICINAL CHEMISTRY, 22 (10): 2844-2854 MAY 15 2014
Document Type: Article

Synthesis of rigid and C-2-symmetric pyridino-15-crown-5 type macrocycles bearing diamide-diester functions: enantiomeric recognition for chiral primary organoammonium perchlorate salts

Title: Synthesis of rigid and C-2-symmetric pyridino-15-crown-5 type macrocycles bearing diamide-diester functions: enantiomeric recognition for chiral primary organoammonium perchlorate salts
Author(s): Seker, Sevil; Baris, Deniz; Arslan, Nevin; et al.
Source: TETRAHEDRON-ASYMMETRY, 25 (5): 411-417 MAR 15 2014
Document Type: Article

Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments

Title: Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments
Author(s): Ruiz, Alberto; Morera-Boado, Cercis; Almagro, Luis; et al.
Source: JOURNAL OF ORGANIC CHEMISTRY, 79 (8): 3473-3486 APR 18 2014
Document Type: Article

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

Title: Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
Author(s): Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.; et al.
Source: ACCOUNTS OF CHEMICAL RESEARCH, 47 (4): 1155-1164 APR 2014
Document Type: Review

Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure

Title: Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure
Author(s): Lazutin, A. A.; Glagolev, M. K.; Vasilevskaya, V. V.; et al.
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (13): APR 7 2014
Document Type: Article

Nonclassical antifolates, part 5. Benzodiazepine analogs as a new class of DHFR inhibitors: Synthesis, antitumor testing and molecular modeling study

Title: Nonclassical antifolates, part 5. Benzodiazepine analogs as a new class of DHFR inhibitors: Synthesis, antitumor testing and molecular modeling study
Author(s): El-Subbagh, Hussein I.; Hassan, Ghada S.; El-Messery, Shahenda M.; et al.
Source: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 74 (): 234-245 MAR 3 2014
Document Type: Article

Effects of Preparation Conditions of Poly(lactide-co-glycolide) Nanoparticles Loaded with Amphiphilic Porphyrins and Their Photoactivities

Title: Effects of Preparation Conditions of Poly(lactide-co-glycolide) Nanoparticles Loaded with Amphiphilic Porphyrins and Their Photoactivities
Author(s): da Silveira, Juliana Machado; da Silva, Andre Romero; Senge, Mathias O.; et al.
Source: JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 14 (8): 6274-6286 AUG 2014
Document Type: Article

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods

Title: Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods
Author(s): Korth, Martin
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (17): 7919-7926 2014
Document Type: Article

Nitensidine A, a guanidine alkaloid from Pterogyne nitens, is a novel substrate for human ABC transporter ABCB1

Title: Nitensidine A, a guanidine alkaloid from Pterogyne nitens, is a novel substrate for human ABC transporter ABCB1
Author(s): Tajima, Yasuhiro; Nakagawa, Hiroshi; Tamura, Ai; et al.
Source: PHYTOMEDICINE, 21 (3): 323-332 FEB 15 2014
Document Type: Article

Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles in Water-The Effect of the Force Field

Title: Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles in Water-The Effect of the Force Field
Author(s): Tang, Xueming; Koenig, Peter H.; Larson, Ronald G.
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 118 (14): 3864-3880 APR 10 2014
Document Type: Article

Voltammetric and Theoretical Study of the Redox Properties of Rubrolide Analogues

Title: Voltammetric and Theoretical Study of the Redox Properties of Rubrolide Analogues
Author(s): Varejao, Jodieh O. S.; Barbosa, Luiz C. A.; Maltha, Celia R. A.; et al.
Source: ELECTROCHIMICA ACTA, 120 (): 334-343 FEB 20 2014
Document Type: Article

XML feed

Superbasicity of silylene derivatives achieved via non-covalent intramolecular cation center dot center dot center dot pi interactions and exploited as molecular containers for CO2

Title: Superbasicity of silylene derivatives achieved via non-covalent intramolecular cation center dot center dot center dot pi interactions and exploited as molecular containers for CO2
Author(s): Biswas, Abul Kalam; Lo, Rabindranath; Si, Mrinal Kanti; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (24): 12567-12575 2014
Document Type: Article

Modeling of Switching and Piezoelectric Phenomena in Polyvinylidenefluoride (PVDF)

Title: Modeling of Switching and Piezoelectric Phenomena in Polyvinylidenefluoride (PVDF)
Author(s): Bystrov, V. S.; Pullar, R.; Kholkin, A. L.; et al.
Source: 2013 IEEE INTERNATIONAL SYMPOSIUM ON THE APPLICATIONS OF FERROELECTRIC AND WORKSHOP ON THE PIEZORESPONSE FORCE MICROSCOPY (ISAF/PFM), 21-25 2013
Document Type: Proceedings Paper

A cytochrome C encapsulated metal organic framework as a bio-material for sulfate ion recognition

Title: A cytochrome C encapsulated metal organic framework as a bio-material for sulfate ion recognition
Author(s): Rambabu, Darsi; Pooja; Pradeep, Chullikkattil P.; et al.
Source: JOURNAL OF MATERIALS CHEMISTRY A, 2 (23): 8628-8631 2014
Document Type: Article

Isolation and characterization of new secondary metabolites from Asphodelus microcarpus

Title: Isolation and characterization of new secondary metabolites from Asphodelus microcarpus
Author(s): Ghoneim, Mohammed M.; Elokely, Khaled M.; El-Hela, Atef A.; et al.
Source: MEDICINAL CHEMISTRY RESEARCH, 23 (7): 3510-3515 JUL 2014
Document Type: Article

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

Title: Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
Author(s): Mazack, Michael J. M.; Gao, Jiali
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (20): MAY 28 2014
Document Type: Article

Network reaction of 2,6-bis(2-hydroxybenzilidene)cyclohexanone by external stimuli

Title: Network reaction of 2,6-bis(2-hydroxybenzilidene)cyclohexanone by external stimuli
Author(s): Pana, Ana-Maria; Badea, Valentin; Banica, Radu; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 283 (): 22-28 JUN 1 2014
Document Type: Article

DFT, characterization and investigation of vibrational spectroscopy of 4-(4-hydroxy)-3-(2-pyrazine-2-carbonyl) hydrazonomethylphenyl-diazen-yl-benzenesulfonamide and its copper(II) complex

Title: DFT, characterization and investigation of vibrational spectroscopy of 4-(4-hydroxy)-3-(2-pyrazine-2-carbonyl) hydrazonomethylphenyl-diazen-yl-benzenesulfonamide and its copper(II) complex
Author(s): Ammar, Reda A. A.; Alaghaz, Abdel-Nasser M. A.; Elhenawy, Ahmed A.
Source: JOURNAL OF MOLECULAR STRUCTURE, 1067 (): 94-103 JUN 5 2014
Document Type: Article

Synthesis, Spectroscopic and Theoretical Studies of New Quaternary N,N-Dimethyl-3-phthalimidopropylammonium Conjugates of Sterols and Bile Acids

Title: Synthesis, Spectroscopic and Theoretical Studies of New Quaternary N,N-Dimethyl-3-phthalimidopropylammonium Conjugates of Sterols and Bile Acids
Author(s): Brycki, Bogumil; Koenig, Hanna; Kowalczyk, Iwona; et al.
Source: MOLECULES, 19 (4): 4212-4233 APR 2014
Document Type: Article

Infrared Study of the Silica / Silane Reaction

Title: Infrared Study of the Silica / Silane Reaction
Author(s): Ei-Roz, M.; Thibault-Starzyk, F.; Blume, A.
Source: KGK-KAUTSCHUK GUMMI KUNSTSTOFFE, 67 (5): 53-57 MAY 2014
Document Type: Article

Synthesis, Crystal Structure, Spectra and Quantum Chemical Study on 1-Phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline

Title: Synthesis, Crystal Structure, Spectra and Quantum Chemical Study on 1-Phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline
Author(s): Guo, Huan-Mei; Zhao, Pu-Su; Wu, Qian; et al.
Source: MOLECULES, 19 (4): 5313-5324 APR 2014
Document Type: Article

Density functional theory study of the dipole across the P3HT: PCBM complex: the role of polarization and charge transfer

Title: Density functional theory study of the dipole across the P3HT: PCBM complex: the role of polarization and charge transfer
Author(s): Marchiori, C. F. N.; Koehler, M.
Source: JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47 (21): MAY 30 2014
Document Type: Article

Experimental and Theoretical Studies of Hydrogen/Deuterium Spillover on Pt-Loaded Zeolite-Templated Carbon

Title: Experimental and Theoretical Studies of Hydrogen/Deuterium Spillover on Pt-Loaded Zeolite-Templated Carbon
Author(s): Nishihara, Hirotomo; Ittisanronnachai, Somlak; Itoi, Hiroyuki; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (18): 9551-9559 MAY 8 2014
Document Type: Article

Electronic Structure of Fullerene Heterodimer in Bulk-Heterojunction Blends

Title: Electronic Structure of Fullerene Heterodimer in Bulk-Heterojunction Blends
Author(s): Poluektov, Oleg G.; Niklas, Jens; Mardis, Kristy L.; et al.
Source: ADVANCED ENERGY MATERIALS, 4 (7): MAY 2014
Document Type: Article

QSAR study of the DPPH center dot radical scavenging activity of coumarin derivatives and xanthine oxidase inhibition by molecular docking

Title: QSAR study of the DPPH center dot radical scavenging activity of coumarin derivatives and xanthine oxidase inhibition by molecular docking
Author(s): Razo-Hernandez, Rodrigo S.; Pineda-Urbina, Kayim; Velazco-Medel, Marlene A.; et al.
Source: CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 12 (10): 1067-1080 OCT 2014
Document Type: Article

Band Gap Tuning of Narrow-Polydispersity Two-Dimensional Conductive Polymers with Electroactive Side-Chains

Title: Band Gap Tuning of Narrow-Polydispersity Two-Dimensional Conductive Polymers with Electroactive Side-Chains
Author(s): Yang, Yi-Lung; Lee, Yi-Huan; Lee, Yu-Ping; et al.
Source: KLINISCHE MONATSBLATTER FUR AUGENHEILKUNDE, 231 (03): 1217-1227 MAR 2014
Document Type: Article

Quantum mechanical/molecular mechanical studies of zinc hydrolases

Title: Quantum mechanical/molecular mechanical studies of zinc hydrolases
Author(s): Xu, Dingguo; Cui, Qiang; Guo, Hua
Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 33 (1): 1-41 JAN 2 2014
Document Type: Review

Spectroscopic features of the low-lying singlet states of some N-alkyl retinylnitrone model systems and their involvement in oxaziridine formation

Title: Spectroscopic features of the low-lying singlet states of some N-alkyl retinylnitrone model systems and their involvement in oxaziridine formation
Author(s): Saini, Praveen; Chattopadhyay, Anjan
Source: RSC ADVANCES, 4 (39): 20466-20478 2014
Document Type: Article

Prediction of Explosive Performance Properties of z-DBBD and Its Isomers by Quantum Chemical Computations

Title: Prediction of Explosive Performance Properties of z-DBBD and Its Isomers by Quantum Chemical Computations
Author(s): Tuerker, L.; Varis, S.
Source: JOURNAL OF ENERGETIC MATERIALS, 31 (3): 203-216 2013
Document Type: Article

Prediction of Explosive Performance Properties of z- DBBD and Its Isomers by Quantum Chemical Computations

Title: Prediction of Explosive Performance Properties of z- DBBD and Its Isomers by Quantum Chemical Computations
Author(s): Turker, L.; Varis, S.
Source: JOURNAL OF ENERGETIC MATERIALS, 31 (3): 203-216 JUL 1 2013
Document Type: Article

Theoretical Investigation of Steric and Electronic Effects of meso-Phenyl on Co-Porphyrin Catalyzed Activation of Dioxygen

Title: Theoretical Investigation of Steric and Electronic Effects of meso-Phenyl on Co-Porphyrin Catalyzed Activation of Dioxygen
Author(s): Liu, Nian; Wei, Deng; Jiang, Guo-Fang; et al.
Source: ASIAN JOURNAL OF CHEMISTRY, 26 (8): 2267-2270 APR 2014
Document Type: Article

Two-dimensional functional molecular nanoarchitectures - Complementary investigations with scanning tunneling microscopy and X-ray spectroscopy

Title: Two-dimensional functional molecular nanoarchitectures - Complementary investigations with scanning tunneling microscopy and X-ray spectroscopy
Author(s): Klappenberger, Florian
Source: PROGRESS IN SURFACE SCIENCE, 89 (1): 1-55 FEB 2014
Document Type: Review

Quantum-Informed Multiscale M&S for Energetic Materials

Title: Quantum-Informed Multiscale M&S for Energetic Materials
Author(s): Taylor, DeCarlos E.; Rice, Betsy M.
Source: ADVANCES IN QUANTUM CHEMISTRY, VOL 69, 69 (): 171-219 2014
Document Type: Review; Book Chapter

New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer

Title: New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer
Author(s): Viana, Rodrigo da Silva; Lago Falcao, Eduardo Henrrique; Lisboa Dutra, Jose Diogo; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 281 (): 1-7 MAY 1 2014
Document Type: Article

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

Title: Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
Author(s): Koziara, Katarzyna B.; Stroet, Martin; Malde, Alpeshkumar K.; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28 (3): 221-233 MAR 2014
Document Type: Article

The electronic structure and vibrational frequencies of the stable C-84 isomer of D-2 symmetry: theory and experiment

Title: The electronic structure and vibrational frequencies of the stable C-84 isomer of D-2 symmetry: theory and experiment
Author(s): Jovanovic, T.; Koruga, Dj.; Jovancicevic, B.
Source: DIAMOND AND RELATED MATERIALS, 44 (): 44-48 APR 2014
Document Type: Article

Effect of ligand binding on the dynamics of trypsin. Comparison of different approaches

Title: Effect of ligand binding on the dynamics of trypsin. Comparison of different approaches
Author(s): Ermakova, Elena; Kurbanov, Rauf
Source: JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 49 (): 99-109 APR 2014
Document Type: Article

Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field

Title: Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field
Author(s): Boulanger, Eliot; Thiel, Walter
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1795-1809 APR 2014
Document Type: Article

Host-guest complexes of calix[4]tubes - prediction of ion selectivity by quantum chemical calculations VI

Title: Host-guest complexes of calix[4]tubes - prediction of ion selectivity by quantum chemical calculations VI
Author(s): Begel, Svetlana; Puchta, Ralph; van Eldik, Rudi
Source: JOURNAL OF MOLECULAR MODELING, 20 (4): APR 2014
Document Type: Article

Synthesis, Spectroscopic and Theoretical Studies of New Quasi-Podands from Bile Acid Derivatives Linked by 1,2,3-Triazole Rings

Title: Synthesis, Spectroscopic and Theoretical Studies of New Quasi-Podands from Bile Acid Derivatives Linked by 1,2,3-Triazole Rings
Author(s): Pospieszny, Tomasz; Koenig, Hanna; Kowalczyk, Iwona; et al.
Source: MOLECULES, 19 (2): 2557-2570 FEB 2014
Document Type: Article

Identifying the CmbT substrates specificity by using a quantitative structure-activity relationship (QSAR) study

Title: Identifying the CmbT substrates specificity by using a quantitative structure-activity relationship (QSAR) study
Author(s): Filipic, Brankica; Nikolic, Katarina; Filipic, Slavica; et al.
Source: JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 45 (3): 764-771 MAY 2014
Document Type: Article

Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure

Title: Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure
Author(s): Lazutin, A. A.; Glagolev, M. K.; Vasilevskaya, V. V.; et al.
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (13): APR 7 2014
Document Type: Article

JP-900 Hydroperoxidation and Decomposition

Title: JP-900 Hydroperoxidation and Decomposition
Author(s): Turker, Lemi; Varis, Serhat
Source: PROPELLANTS EXPLOSIVES PYROTECHNICS, 39 (2): 211-216 APR 2014
Document Type: Article

Conductometric and H-1 NMR studies of thermodynamics of complexation of Zn2+, Cd2+ and Pb2+ ions with tetrathia-12-crown-4 in dimethylsulfoxide-nitrobenzene mixtures

Title: Conductometric and H-1 NMR studies of thermodynamics of complexation of Zn2+, Cd2+ and Pb2+ ions with tetrathia-12-crown-4 in dimethylsulfoxide-nitrobenzene mixtures
Author(s): Shamsipur, M.; Nasri, F.; Taherpour, A.
Source: JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 78 (1-4): 429-436 APR 2014
Document Type: Article

Melting temperatures deduced from molar volumes: a consequence of the combination of enthalpy/entropy compensation with linear cohesive free-energy densities dagger

Title: Melting temperatures deduced from molar volumes: a consequence of the combination of enthalpy/entropy compensation with linear cohesive free-energy densities dagger
Author(s): Dutronc, Thibault; Terazzi, Emmanuel; Piguet, Claude
Source: RSC ADVANCES, 4 (30): 15740-15748 2014
Document Type: Article

Prediction of anti-EGFR drug resistance base on binding free energy and hydrogen bond analysis

Title: Prediction of anti-EGFR drug resistance base on binding free energy and hydrogen bond analysis
Author(s): Zhou, Weiqiang; Wang, Debby D.; Yan, Hong; et al.
Source: PROCEEDINGS OF THE 2013 IEEE SYMPOSIUM ON COMPUTATIONAL INTELLIGENCE IN BIOINFORMATICS AND COMPUTATIONAL BIOLOGY (CIBCB), 193-197 2013
Document Type: Proceedings Paper

Band Gap Tuning of Narrow- Polydispersity Two- Dimensional Conductive Polymers with Electroactive Side- Chains

Title: Band Gap Tuning of Narrow- Polydispersity Two- Dimensional Conductive Polymers with Electroactive Side- Chains
Author(s): Yang, Yi-Lung; Lee, Yi-Huan; Lee, Yu-Ping; et al.
Source: JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 52 (9): 1217-1227 MAY 1 2014
Document Type: Article

Ion-molecular interactions in the metalloporphyrin-acid system in liquid solutions

Title: Ion-molecular interactions in the metalloporphyrin-acid system in liquid solutions
Author(s): Lomova, T. N.; Klyueva, M. E.; Mozhzhukhina, E. G.; et al.
Source: JOURNAL OF STRUCTURAL CHEMISTRY, 55 (1): 180-190 JAN 2014
Document Type: Article

A polarization rule on atomic arrangements of graphite-like boron carbonitride

Title: A polarization rule on atomic arrangements of graphite-like boron carbonitride
Author(s): Shimoyama, Iwao; Baba, Yuji; Sekiguchi, Tetsuhiro
Source: CARBON, 71 (): 1-10 MAY 2014
Document Type: Article

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

Title: Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach
Author(s): Lipparini, Filippo; Lagardere, Louis; Scalmani, Giovanni; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5 (6): 953-958 MAR 20 2014
Document Type: Article

Proton-transfer in hydrogenated guanine-cytosine trimer neutral species, cations, and anions embedded in B-form DNA

Title: Proton-transfer in hydrogenated guanine-cytosine trimer neutral species, cations, and anions embedded in B-form DNA
Author(s): Lin, Yuexia; Wang, Hongyan; Wu, Yingxi; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (14): 6717-6725 2014
Document Type: Article

Redox interactions between structurally different alkylresorcinols and iron(III) in aqueous media: frozen-solution Fe-57 Mossbauer spectroscopic studies, redox kinetics and quantum chemical evaluation of the alkylresorcinol reactivities

Title: Redox interactions between structurally different alkylresorcinols and iron(III) in aqueous media: frozen-solution Fe-57 Mossbauer spectroscopic studies, redox kinetics and quantum chemical evaluation of the alkylresorcinol reactivities
Author(s): Kamnev, Alexander A.; Dykman, Roman L.; Kovacs, Krisztina; et al.
Source: STRUCTURAL CHEMISTRY, 25 (2): 649-657 APR 2014
Document Type: Article

Cl(-) Exchange S(N)2 Reaction inside Carbon Nanotubes: C-H center dot center dot center dot pi and Cl center dot center dot center dot pi Interactions Govern the Course of the Reaction

Title: Cl(-) Exchange S(N)2 Reaction inside Carbon Nanotubes: C-H center dot center dot center dot pi and Cl center dot center dot center dot pi Interactions Govern the Course of the Reaction
Author(s): Giacinto, Pietro; Bottoni, Andrea; Calvaresi, Matteo; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (9): 5032-5040 MAR 6 2014
Document Type: Article

Evaluation of the Ion Selectivity of Cyclotriveratrylene Derivatives for Inorganic Ions

Title: Evaluation of the Ion Selectivity of Cyclotriveratrylene Derivatives for Inorganic Ions
Author(s): Moriuchi-Kawakami, Takayo; Sato, Junichi; Shibutani, Yasuhiko
Source: CHEMISTRY LETTERS, 43 (3): 352-354 MAR 5 2014
Document Type: Article

PEARSON'S THEORY FOR ORGANIC CHEMISTRY COURSES: A PRACTICAL AND THEORETICAL EXERCISE APPLIED IN THE CLASSROOM

Title: PEARSON'S THEORY FOR ORGANIC CHEMISTRY COURSES: A PRACTICAL AND THEORETICAL EXERCISE APPLIED IN THE CLASSROOM
Author(s): Vasconcellos, Mario L. A. A.
Source: QUIMICA NOVA, 37 (1): 171-175 2014
Document Type: Article

Possible Complex between TNT and Epinephrine - A DFT Study

Title: Possible Complex between TNT and Epinephrine - A DFT Study
Author(s): Tuerker, Lemi; Varis, Serhat
Source: ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 640 (2): 334-338 FEB 2014
Document Type: Article

Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100

Title: Electron-correlation based externally predictive QSARs for mutagenicity of nitrated-PAHs in Salmonella typhimurium TA100
Author(s): Reenu, Vikas
Source: ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY, 101 (): 42-50 MAR 2014
Document Type: Article

BIOMASS EXTRACTS FOR MATERIALS PROTECTION: CORROSION INHIBITION OF MILD STEEL IN ACIDIC MEDIA BY Terminalia chebula EXTRACTS

Title: BIOMASS EXTRACTS FOR MATERIALS PROTECTION: CORROSION INHIBITION OF MILD STEEL IN ACIDIC MEDIA BY Terminalia chebula EXTRACTS
Author(s): Oguzie, E. E.; Chidiebere, M. A.; Oguzie, K. L.; et al.
Source: CHEMICAL ENGINEERING COMMUNICATIONS, 201 (6): 790-803 JUN 3 2014
Document Type: Article

AlgoGen: A tool coupling a linear-scaling quantum method with a genetic algorithm for exploring non-covalent interactions

Title: AlgoGen: A tool coupling a linear-scaling quantum method with a genetic algorithm for exploring non-covalent interactions
Author(s): Barberot, C.; Boisson, J. C.; Gerard, S.; et al.
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1028 (): 7-18 JAN 15 2014
Document Type: Article

Isolable atropisomers of 2-aryl indoline derivatives: determination of rotational barrier by density functional theory approach

Title: Isolable atropisomers of 2-aryl indoline derivatives: determination of rotational barrier by density functional theory approach
Author(s): Eto, Masashi; Yamaguchi, Koki; Watanabe, Akiko; et al.
Source: TETRAHEDRON, 70 (9): 1811-1817 MAR 4 2014
Document Type: Article

Explicit Proton Transfer in Classical Molecular Dynamics Simulations

Title: Explicit Proton Transfer in Classical Molecular Dynamics Simulations
Author(s): Wolf, Maarten G.; Groenhof, Gerrit
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 35 (8): 657-671 MAR 30 2014
Document Type: Article

XML feed

Medium Effects on the 1,3-Dipolar Cycloaddition of Pyridazinium Dicyanomethanide with Ethyl Vinyl Ketone in Pure and Mixed Solvents from QM/MM Simulations

Title: Medium Effects on the 1,3-Dipolar Cycloaddition of Pyridazinium Dicyanomethanide with Ethyl Vinyl Ketone in Pure and Mixed Solvents from QM/MM Simulations
Author(s): Yang, Xin; Xue, Ying
Source: JOURNAL OF ORGANIC CHEMISTRY, 79 (11): 4863-4870 JUN 6 2014
Document Type: Article

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

Title: Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
Author(s): Gaus, Michael; Lu, Xiya; Elstner, Marcus; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1518-1537 APR 2014
Document Type: Article

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

Title: Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
Author(s): Koenig, Gerhard; Hudson, Phillip S.; Boresch, Stefan; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1406-1419 APR 2014
Document Type: Article

Army ants tunneling for classical simulations

Title: Army ants tunneling for classical simulations
Author(s): Zheng, Jingjing; Xu, Xuefei; Meana-Paneda, Ruben; et al.
Source: CHEMICAL SCIENCE, 5 (5): 2091-2099 2014
Document Type: Article

Effects of Microsolvating Water on the Stability of Zwitterionic vs. Canonical Diglycine

Title: Effects of Microsolvating Water on the Stability of Zwitterionic vs. Canonical Diglycine
Author(s): Kim, Ju-Young; Won, Gang-Yeon; Lee, Sungyul
Source: BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 35 (3): 798-804 MAR 20 2014
Document Type: Article

Density functional tight binding

Title: Density functional tight binding
Author(s): Elstner, Marcus; Seifert, Gotthard
Source: PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 372 (2011): MAR 13 2014
Document Type: Review

Semiempirical quantum-chemical methods

Title: Semiempirical quantum-chemical methods
Author(s): Thiel, Walter
Source: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (2): 145-157 MAR 2014
Document Type: Article

XML feed

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)

Title: Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
Author(s): Brandenburg, Jan Gerit; Grimme, Stefan
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5 (11): 1785-1789 JUN 5 2014
Document Type: Article

Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques

Title: Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
Author(s): Bryce, Richard A.; Hillier, Ian H.
Source: CURRENT PHARMACEUTICAL DESIGN, 20 (20): 3293-3302 2014
Document Type: Article

Effect of the Meso-Substituent in the Huckel-to-Mobius Topological Switches

Title: Effect of the Meso-Substituent in the Huckel-to-Mobius Topological Switches
Author(s): Marcos, Enrique; Anglada, Josep M.; Torrent-Sucarrat, Miquel
Source: JOURNAL OF ORGANIC CHEMISTRY, 79 (11): 5036-5046 JUN 6 2014
Document Type: Article

Isolation and characterization of new secondary metabolites from Asphodelus microcarpus

Title: Isolation and characterization of new secondary metabolites from Asphodelus microcarpus
Author(s): Ghoneim, Mohammed M.; Elokely, Khaled M.; El-Hela, Atef A.; et al.
Source: MEDICINAL CHEMISTRY RESEARCH, 23 (7): 3510-3515 JUL 2014
Document Type: Article

A QSPR approach for the fast estimation of DFT/NBO partial atomic charges

Title: A QSPR approach for the fast estimation of DFT/NBO partial atomic charges
Author(s): Zhang, Qingyou; Zheng, Fangfang; Fartaria, Rui; et al.
Source: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 134 (): 158-163 MAY 15 2014
Document Type: Article; Proceedings Paper

Muon-Electron Hyperfine Coupling Constants of Muoniated Ethyl Radical: a Path Integral Simulation Study with Semiempirical Molecular Orbital Method

Title: Muon-Electron Hyperfine Coupling Constants of Muoniated Ethyl Radical: a Path Integral Simulation Study with Semiempirical Molecular Orbital Method
Author(s): Yamada, Kenta; Kawashima, Yukio; Tachikawa, Masanori
Source: CHINESE JOURNAL OF PHYSICS, 52 (1): 126-137 FEB 2014
Document Type: Article

Computer modeling of the complexes of Chlorin e6 with amphiphilic polymers

Title: Computer modeling of the complexes of Chlorin e6 with amphiphilic polymers
Author(s): Tsvetkov, Vladimir B.; Solov'eva, Anna B.; Melik-Nubarov, Nickolay S.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (22): 10903-10913 2014
Document Type: Article

Asymmetric Phase-Transfer Catalysis with Homo- and Heterochiral Quaternary Ammonium Salts: A Theoretical Study

Title: Asymmetric Phase-Transfer Catalysis with Homo- and Heterochiral Quaternary Ammonium Salts: A Theoretical Study
Author(s): Petrova, Galina P.; Li, Hai-Bei; Maruoka, Keiji; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 118 (19): 5154-5167 MAY 15 2014
Document Type: Article

The effect of structural changes on charge transfer states in a light-harvesting carotenoid-diaryl-porphyrin-C-60 molecular triad

Title: The effect of structural changes on charge transfer states in a light-harvesting carotenoid-diaryl-porphyrin-C-60 molecular triad
Author(s): Olguin, Marco; Basurto, Luis; Zope, Rajendra R.; et al.
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (20): MAY 28 2014
Document Type: Article

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

Title: Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
Author(s): Mazack, Michael J. M.; Gao, Jiali
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (20): MAY 28 2014
Document Type: Article

Effect of Proton Substitution by Alkali Ions on the Fluorescence Emission of Rhodamine B Cations in the Gas Phase

Title: Effect of Proton Substitution by Alkali Ions on the Fluorescence Emission of Rhodamine B Cations in the Gas Phase
Author(s): Greisch, Jean-Francois; Harding, Michael E.; Klopper, Wim; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 118 (21): 3787-3794 MAY 29 2014
Document Type: Article

Tandem Deprotection-Dimerization-Macrocyclization Route to C-2 Symmetric cyclo-Tetrapeptides

Title: Tandem Deprotection-Dimerization-Macrocyclization Route to C-2 Symmetric cyclo-Tetrapeptides
Author(s): Ha, Khanh; Lebedyeva, Iryna; Hamedzadeh, Sadra; et al.
Source: CHEMISTRY-A EUROPEAN JOURNAL, 20 (17): 4874-4879 APR 22 2014
Document Type: Article

Fused Azacalix[4]arenes

Title: Fused Azacalix[4]arenes
Author(s): Haddoub, Rose; Touil, Mounia; Chen, Zhongrui; et al.
Source: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 745-752 FEB 2014
Document Type: Article

Spectroscopical study of bacteriopurpurinimide-naphthalimide conjugates for fluorescent diagnostics and photodynamic therapy

Title: Spectroscopical study of bacteriopurpurinimide-naphthalimide conjugates for fluorescent diagnostics and photodynamic therapy
Author(s): Panchenko, Pavel A.; Sergeeva, Antonina N.; Fedorova, Olga A.; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY, 133 (): 140-144 APR 5 2014
Document Type: Article

DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids

Title: DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids
Author(s): Mikula, Hannes; Svatunek, Dennis; Skrinjar, Philipp; et al.
Source: JOURNAL OF MOLECULAR MODELING, 20 (5): MAY 2014
Document Type: Article

Electronic Structure of Fullerene Heterodimer in Bulk-Heterojunction Blends

Title: Electronic Structure of Fullerene Heterodimer in Bulk-Heterojunction Blends
Author(s): Poluektov, Oleg G.; Niklas, Jens; Mardis, Kristy L.; et al.
Source: ADVANCED ENERGY MATERIALS, 4 (7): MAY 2014
Document Type: Article

The structure and properties of a sheathed, low reactivity silicon phthalocyanine and the potential for still more inert phthalocyanines

Title: The structure and properties of a sheathed, low reactivity silicon phthalocyanine and the potential for still more inert phthalocyanines
Author(s): Yang, Yang; Campana, Charles F.; Cheng, Gongzhen; et al.
Source: JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 18 (4): 336-345 APR 2014
Document Type: Article

Identification, modeling and ligand affinity of early deuterostome CYP51s, and functional characterization of recombinant zebrafish sterol 14 alpha-demethylase

Title: Identification, modeling and ligand affinity of early deuterostome CYP51s, and functional characterization of recombinant zebrafish sterol 14 alpha-demethylase
Author(s): Morrison, Ann Michelle Stanley; Goldstone, Jared V.; Lamb, David C.; et al.
Source: BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 1840 (6): 1825-1836 JUN 2014
Document Type: Article

FIREBALL/AMBER: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems

Title: FIREBALL/AMBER: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems
Author(s): Mendieta-Moreno, Jesus I.; Walker, Ross C.; Lewis, James P.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (5): 2185-2193 MAY 2014
Document Type: Article

Structural Elucidation of Specific Noncovalent Association of Folic Acid with Native Cyclodextrins Using an Ion Mobility Mass Spectrometry and Theoretical Approach

Title: Structural Elucidation of Specific Noncovalent Association of Folic Acid with Native Cyclodextrins Using an Ion Mobility Mass Spectrometry and Theoretical Approach
Author(s): Zimnicka, Magdalena; Troc, Anna; Ceborska, Magdalena; et al.
Source: ANALYTICAL CHEMISTRY, 86 (9): 4249-4255 MAY 6 2014
Document Type: Article

Use of the rho- Tolylsulfinyl Group as a Chiral Inductor in Stereoselective [4+3] Cycloaddition Reactions: Preparation of Enantiopure Polysubstituted 8-Oxabicyclo[3.2.1] oct-6-en-3-one Systems Having up to Five Stereocenters

Title: Use of the rho- Tolylsulfinyl Group as a Chiral Inductor in Stereoselective [4+3] Cycloaddition Reactions: Preparation of Enantiopure Polysubstituted 8-Oxabicyclo[3.2.1] oct-6-en-3-one Systems Having up to Five Stereocenters
Author(s): Montana, Angel M.; Grima, Pedro M.; Batalla, Consuelo; et al.
Source: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2014 (13): 2726-2746 MAY 2014
Document Type: Article

In Silico Study of the Structurally Similar ORL1 Receptor Agonist and Antagonist Pairs Reveal Possible Mechanism of Receptor Activation

Title: In Silico Study of the Structurally Similar ORL1 Receptor Agonist and Antagonist Pairs Reveal Possible Mechanism of Receptor Activation
Author(s): Sencanski, Milan; Dosen-Micovic, Ljiljana
Source: PROTEIN JOURNAL, 33 (3): 231-242 JUN 2014
Document Type: Article

New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer

Title: New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer
Author(s): Viana, Rodrigo da Silva; Lago Falcao, Eduardo Henrrique; Lisboa Dutra, Jose Diogo; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 281 (): 1-7 MAY 1 2014
Document Type: Article

Hydrolysis of DFP and the Nerve Agent (S)-Sarin by DFPase Proceeds along Two Different Reaction Pathways: Implications for Engineering Bioscavengers

Title: Hydrolysis of DFP and the Nerve Agent (S)-Sarin by DFPase Proceeds along Two Different Reaction Pathways: Implications for Engineering Bioscavengers
Author(s): Wymore, Troy; Field, Martin J.; Langan, Paul; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 118 (17): 4479-4489 MAY 1 2014
Document Type: Article

Structural Analysis of alpha-Fetoprotein (AFP)-like Peptides with Anti-Breast-Cancer Properties

Title: Structural Analysis of alpha-Fetoprotein (AFP)-like Peptides with Anti-Breast-Cancer Properties
Author(s): Temelso, Berhane; Alser, Katherine A.; Gauthier, Arianne; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 118 (17): 4514-4526 MAY 1 2014
Document Type: Article

Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches

Title: Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches
Author(s): Li, Amanda; Muddana, Hari S.; Gilson, Michael K.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1563-1575 APR 2014
Document Type: Article

Improvement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum Methods

Title: Improvement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum Methods
Author(s): Huang, Ming; Giese, Timothy J.; Lee, Tai-Sung; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1538-1545 APR 2014
Document Type: Article

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

Title: Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
Author(s): Gaus, Michael; Lu, Xiya; Elstner, Marcus; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1518-1537 APR 2014
Document Type: Article

Structural glycobiology of heparinase II from Pedobacter heparinus

Title: Structural glycobiology of heparinase II from Pedobacter heparinus
Author(s): Fernandes, Claudia L.; Escouto, Gabriela B.; Verli, Hugo
Source: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 32 (7): 1092-1102 JUL 3 2014
Document Type: Article

Host-guest complexes of calix[4]tubes - prediction of ion selectivity by quantum chemical calculations VI

Title: Host-guest complexes of calix[4]tubes - prediction of ion selectivity by quantum chemical calculations VI
Author(s): Begel, Svetlana; Puchta, Ralph; van Eldik, Rudi
Source: JOURNAL OF MOLECULAR MODELING, 20 (4): APR 2014
Document Type: Article

Structure modeling of terbium doped strontium-lanthanum borate

Title: Structure modeling of terbium doped strontium-lanthanum borate
Author(s): Shyichuk, A.; Lis, S.; Meinrath, G.
Source: JOURNAL OF RARE EARTHS, 32 (3): 248-253 MAR 2014
Document Type: Article; Proceedings Paper

How DNA is damaged by external electric fields: selective mutation vs. random degradation

Title: How DNA is damaged by external electric fields: selective mutation vs. random degradation
Author(s): Pedro Ceron-Carrasco, Jose; Cerezo, Javier; Jacquemin, Denis
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (18): 8243-8246 2014
Document Type: Article

Assessment of Exchange-Correlation Functionals in Reproducing the Structure and Optical Gap of Organic-Protected Gold Nanoclusters

Title: Assessment of Exchange-Correlation Functionals in Reproducing the Structure and Optical Gap of Organic-Protected Gold Nanoclusters
Author(s): Muniz-Miranda, Francesco; Menziani, Maria Cristina; Pedone, Alfonso
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (14): 7532-7544 APR 10 2014
Document Type: Article

Synthesis, molecular docking studies, and in vitro screening of barbiturates/thiobarbiturates as antibacterial and cholinesterase inhibitors

Title: Synthesis, molecular docking studies, and in vitro screening of barbiturates/thiobarbiturates as antibacterial and cholinesterase inhibitors
Author(s): Mumtaz, Saira; Hussain, Rashad; Rauf, Abdul; et al.
Source: MEDICINAL CHEMISTRY RESEARCH, 23 (6): 2715-2726 JUN 2014
Document Type: Article

Solubility enhancement and QSPR correlations for polycyclic aromatic hydrocarbons complexation with alpha, beta, and gamma cyclodextrins

Title: Solubility enhancement and QSPR correlations for polycyclic aromatic hydrocarbons complexation with alpha, beta, and gamma cyclodextrins
Author(s): Blanford, William J.; Gao, Heng; Dutta, Monalisa; et al.
Source: JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 78 (1-4): 415-427 APR 2014
Document Type: Article

Calculation of thermodynamic properties of gold and silver complexes of mixed composition

Title: Calculation of thermodynamic properties of gold and silver complexes of mixed composition
Author(s): Bekturganov, N. S.; Gogol', D. B.; Bisengalieva, M. R.; et al.
Source: RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 59 (4): 337-344 APR 2014
Document Type: Article

Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K (OC)) for polyhalogenated POPs

Title: Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K (OC)) for polyhalogenated POPs
Author(s): Jagiello, Karolina; Sosnowska, Anita; Walker, Sharnek; et al.
Source: STRUCTURAL CHEMISTRY, 25 (3): 997-1004 JUN 2014
Document Type: Article

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods

Title: Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods
Author(s): Korth, Martin
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (17): 7919-7926 2014
Document Type: Article

Quantum-Chemical Study of the Mechanism of Disproportionation of 2,5-Diethyl-3,4-Dihydro-2H-Pyran-2-Carbaldehyde in the Cannizzaro Reaction

Title: Quantum-Chemical Study of the Mechanism of Disproportionation of 2,5-Diethyl-3,4-Dihydro-2H-Pyran-2-Carbaldehyde in the Cannizzaro Reaction
Author(s): Kovalskyi, Ya P.; Marshalok, O. I.; Vytrykush, N. M.; et al.
Source: CHEMISTRY OF HETEROCYCLIC COMPOUNDS, 50 (1): 7-11 APR 2014
Document Type: Article

Crystal Morphology Prediction of Hexahydro-1,3,5-trinitro-1,3,5-triazine by the Spiral Growth Model

Title: Crystal Morphology Prediction of Hexahydro-1,3,5-trinitro-1,3,5-triazine by the Spiral Growth Model
Author(s): Shim, Hong-Min; Koo, Kee-Kahb
Source: CRYSTAL GROWTH & DESIGN, 14 (4): 1802-1810 APR 2014
Document Type: Article

Influence of ion-exchange on the electrochemical properties of polypyrrole films

Title: Influence of ion-exchange on the electrochemical properties of polypyrrole films
Author(s): Raudsepp, T.; Marandi, M.; Tamm, T.; et al.
Source: ELECTROCHIMICA ACTA, 122 (): 79-86 MAR 10 2014
Document Type: Article

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

Title: In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials
Author(s): Martin, Richard L.; Simon, Cory M.; Smit, Berend; et al.
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136 (13): 5006-5022 APR 2 2014
Document Type: Article

Synthetic ion transporters: Pore formation in bilayers via coupled activity of non-spanning cobalt-cage amphiphiles

Title: Synthetic ion transporters: Pore formation in bilayers via coupled activity of non-spanning cobalt-cage amphiphiles
Author(s): Lalgee, Lorale J.; Grierson, Lebert; Fairman, Richard A.; et al.
Source: BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1838 (5): 1247-1254 MAY 2014
Document Type: Article

Structural Analysis of Chiral Dopants in Nematic Systems by Example of Ether-Ester-Substituted 1,4:3,6-Dianhydrohexitols

Title: Structural Analysis of Chiral Dopants in Nematic Systems by Example of Ether-Ester-Substituted 1,4:3,6-Dianhydrohexitols
Author(s): Gella, Ivan M.; Drushlyak, Tatyana G.; Babak, Nikolay L.; et al.
Source: MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 591 (1): 34-44 MAR 4 2014
Document Type: Article

Protein Kinase CK-1 Inhibitors As New Potential Drugs for Amyotrophic Lateral Sclerosis

Title: Protein Kinase CK-1 Inhibitors As New Potential Drugs for Amyotrophic Lateral Sclerosis
Author(s): Salado, Irene G.; Redondo, Miriam; Bello, Murilo L.; et al.
Source: JOURNAL OF MEDICINAL CHEMISTRY, 57 (6): 2755-2772 MAR 27 2014
Document Type: Article

Cluster Approach To Model Titanium Dioxide as Isolated or Organic Dye Sensitized Nanoobjects

Title: Cluster Approach To Model Titanium Dioxide as Isolated or Organic Dye Sensitized Nanoobjects
Author(s): Makowska-Janusik, Malgorzata; Gladii, Olga; Kassiba, Abdelhadi; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (12): 6009-6018 MAR 27 2014
Document Type: Article

On the Viability of Heterolytic Peptide N-C-alpha Bond Cleavage in Electron Capture and Transfer Dissociation Mass Spectrometry

Title: On the Viability of Heterolytic Peptide N-C-alpha Bond Cleavage in Electron Capture and Transfer Dissociation Mass Spectrometry
Author(s): Wodrich, Matthew D.; Zhurov, Konstantin O.; Corminboeuf, Clemence; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 118 (11): 2985-2992 MAR 20 2014
Document Type: Article

Exploring structures and properties of new geodesic polyarenes

Title: Exploring structures and properties of new geodesic polyarenes
Author(s): Trzaskowski, Bartosz; Adamowicz, Ludwik; Beck, Warren; et al.
Source: CHEMICAL PHYSICS LETTERS, 595 (): 6-12 MAR 18 2014
Document Type: Article

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

Title: Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach
Author(s): Lipparini, Filippo; Lagardere, Louis; Scalmani, Giovanni; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5 (6): 953-958 MAR 20 2014
Document Type: Article

Synthesis, biological evaluation, and molecular docking of N '-(Aryl/alkylsulfonyl)-1-(phenylsulfonyl) piperidine-4-carbohydrazide derivatives

Title: Synthesis, biological evaluation, and molecular docking of N '-(Aryl/alkylsulfonyl)-1-(phenylsulfonyl) piperidine-4-carbohydrazide derivatives
Author(s): Khalid, Hira; Ur Rehman, Aziz; Abbasi, Muhammad Athar; et al.
Source: TURKISH JOURNAL OF CHEMISTRY, 38 (2): 189-201 2014
Document Type: Article

XML feed