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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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