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