Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase
Title: Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase br/ Author(s): Dance, Ian br/ Source: CHEMBIOCHEM, 21 (12): 1671-1709 JUN 15 2020 br/ Document Type: Review
Probing resonance effects in aromatic systems by nuclear quadrupole Coupling: Investigations of 3-and 4-chlorophenol by rotational spectroscopy
Title: Probing resonance effects in aromatic systems by nuclear quadrupole Coupling: Investigations of 3-and 4-chlorophenol by rotational spectroscopy br/ Author(s): Buschmann, Philipp; Lengsfeld, Kevin G.; Herbers, Sven; et al. br/ Source: JOURNAL OF MOLECULAR STRUCTURE, 1217: OCT 5 2020 br/ Document Type: Article
Thermodynamics of high-temperature aluminum, zirconium, and yttrium hydroxide and oxyhydroxide vapor species
Title: Thermodynamics of high-temperature aluminum, zirconium, and yttrium hydroxide and oxyhydroxide vapor species br/ Author(s): Bauschlicher, Charles W., Jr.; Bodenschatz, Cameron J.; Myers, Dwight L.; et al. br/ Source: JOURNAL OF THE AMERICAN CERAMIC SOCIETY, JUN 29 2020 br/ Document Type: Article; Early Access
Catalytic hydration of cyanamides with phosphinous acid-based ruthenium(ii) and osmium(ii) complexes: scope and mechanistic insights
Title: Catalytic hydration of cyanamides with phosphinous acid-based ruthenium(ii) and osmium(ii) complexes: scope and mechanistic insights br/ Author(s): Gonzalez-Fernandez, Rebeca; Alvarez, Daniel; Crochet, Pascale; et al. br/ Source: CATALYSIS SCIENCE TECHNOLOGY, 10 (12): 4084-4098 JUN 21 2020 br/ Document Type: Article
The "Dark Side" of Germanium-Based Photoinitiators-Connecting Redox Properties and Optical Absorption
Title: The "Dark Side" of Germanium-Based Photoinitiators-Connecting Redox Properties and Optical Absorption br/ Author(s): Fruehwirt, Philipp; Liska, Alan; Wasdin, Perry; et al. br/ Source: ORGANOMETALLICS, 39 (12): 2257-2268 JUN 22 2020 br/ Document Type: Article
Understanding the structures and aromaticity of heteroporphyrins with computations
Title: Understanding the structures and aromaticity of heteroporphyrins with computations br/ Author(s): Fang, Xiaoli; Chen, Xiahe; Wang, Qunmin; et al. br/ Source: ORGANIC BIOMOLECULAR CHEMISTRY, 18 (23): 4415-4422 JUN 21 2020 br/ Document Type: Article
Solvent influence on molecular interactions in the bulk of fluorene copolymer films
Title: Solvent influence on molecular interactions in the bulk of fluorene copolymer films br/ Author(s): Dias, Karina da Silva; Leal Savedra, Ranylson Marcello; Tavares de Magalhaes, Carlos Eduardo; et al. br/ Source: RSC ADVANCES, 10 (35): 20772-20777 JUN 1 2020 br/ Document Type: Article
Coking-Resistant Sub-Nano Dehydrogenation Catalysts: PtnSnx/SiO2 (n=4, 7)
Title: Coking-Resistant Sub-Nano Dehydrogenation Catalysts: PtnSnx/SiO2 (n=4, 7) br/ Author(s): Gorey, Timothy J.; Zandkarimi, Borna; Li, Guangjing; et al. br/ Source: ACS CATALYSIS, 10 (8): 4543-4558 APR 17 2020 br/ Document Type: Article
Low-cost electrochemical detection ofl-tyrosine using an rGO-Cu modified pencil graphite electrode and its surface orientation on a Ag electrode using anex situspectroelectrochemical method
Title: Low-cost electrochemical detection ofl-tyrosine using an rGO-Cu modified pencil graphite electrode and its surface orientation on a Ag electrode using anex situspectroelectrochemical method br/ Author(s): Kavitha, C.; Bramhaiah, K.; John, Neena S. br/ Source: RSC ADVANCES, 10 (39): 22871-22880 JUN 18 2020 br/ Document Type: Article
The role of the excited state dynamic of the antenna ligand in the lanthanide sensitization mechanism
Title: The role of the excited state dynamic of the antenna ligand in the lanthanide sensitization mechanism br/ Author(s): Joaquina Beltran-Leiva, Maria; Solis-Cespedes, Eduardo; Paez-Hernandez, Dayan br/ Source: DALTON TRANSACTIONS, 49 (22): 7444-7450 JUN 14 2020 br/ Document Type: Article
Fluorescein ether-ester dyes for labeling of fluorinated methacrylate nanoparticles
Title: Fluorescein ether-ester dyes for labeling of fluorinated methacrylate nanoparticles br/ Author(s): Jarzebski, Maciej; Peplinska, Barbara; Florczak, Patryk; et al. br/ Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 382: SEP 1 2019 br/ Document Type: Article
Synthesis, physical characterization, thermal studies, biological activities and DFT computations on the molecular structure and vibrational spectra of [C7H12N2](2)Bi2Br10 center dot 4H(2)O compound
Title: Synthesis, physical characterization, thermal studies, biological activities and DFT computations on the molecular structure and vibrational spectra of [C7H12N2](2)Bi2Br10 center dot 4H(2)O compound br/ Author(s): Hajji, Rachid; Hajji, Sawssen; Ben Ahmed, Ali; et al. br/ Source: JOURNAL OF SOLID STATE CHEMISTRY, 288: AUG 2020 br/ Document Type: Article
Development of near-infrared firefly luciferin analogue reacted with wild-type and mutant luciferases
Title: Development of near-infrared firefly luciferin analogue reacted with wild-type and mutant luciferases br/ Author(s): Kitada, Nobuo; Saito, Ryohei; Obata, Rika; et al. br/ Source: CHIRALITY, 32 (7): 922-931 JUL 2020 br/ Document Type: Article
Hybrid functional calculations of electro-optical properties of novel Ga1-xInxTe ternary chalcogenides
Title: Hybrid functional calculations of electro-optical properties of novel Ga1-xInxTe ternary chalcogenides br/ Author(s): Ben Abdallah, H.; Ouerghui, W. br/ Source: APPLIED PHYSICS A-MATERIALS SCIENCE PROCESSING, 126 (5): MAY 3 2020 br/ Document Type: Article
TICT-Based Near-Infrared Ratiometric Organic Fluorescent Thermometer for Intracellular Temperature Sensing
Title: TICT-Based Near-Infrared Ratiometric Organic Fluorescent Thermometer for Intracellular Temperature Sensing br/ Author(s): Meng, Lingchen; Jiang, Shan; Song, Meiyu; et al. br/ Source: ACS APPLIED MATERIALS INTERFACES, 12 (24): 26842-26851 JUN 17 2020 br/ Document Type: Article
Achieving Site-Selectivity for C-H Activation Processes Based on Distance and Geometry: A Carpenter's Approach
Title: Achieving Site-Selectivity for C-H Activation Processes Based on Distance and Geometry: A Carpenter's Approach br/ Author(s): Meng, Guangrong; Lam, Nelson Y. S.; Lucas, Erika L.; et al. br/ Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142 (24): 10571-10591 JUN 17 2020 br/ Document Type: Article
An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Bonding character, electron delocalization, and aromaticity
Title: An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Bonding character, electron delocalization, and aromaticity br/ Author(s): Liu, Zeyu; Lu, Tian; Chen, Qinxue br/ Source: CARBON, 165: 468-475 SEP 15 2020 br/ Document Type: Article
Tunable fluorescent pyrene/diarylethene-based bistable [3] rotaxane
Title: Tunable fluorescent pyrene/diarylethene-based bistable [3] rotaxane br/ Author(s): Liu, Guoxing; Wang, Long; Zhou, Yu; et al. br/ Source: DYES AND PIGMENTS, 172: JAN 2020 br/ Document Type: Article
Synthesis, Photophysics, and Reverse Saturable Absorption of transBis-cyclometalated Iridium(111) Complexes (CANAC)Ir(R-tpy)(+) (tpy=2,2 ':6 ',2 ''-Terpyridine) with Broadband Excited -State Absorption
Title: Synthesis, Photophysics, and Reverse Saturable Absorption of transBis-cyclometalated Iridium(111) Complexes (CANAC)Ir(R-tpy)(+) (tpy=2,2 ':6 ',2 ''-Terpyridine) with Broadband Excited -State Absorption br/ Author(s): Liu, Bingqing; Jabed, Mohammed A.; Kilina, Svetlana; et al. br/ Source: INORGANIC CHEMISTRY, 59 (12): 8532-8542 JUN 15 2020 br/ Document Type: Article
Modulation of the photoelectrochemical behavior of Au nanocluster-TiO(2)electrode by doping
Title: Modulation of the photoelectrochemical behavior of Au nanocluster-TiO(2)electrode by doping br/ Author(s): Naveen, Malenahalli H.; Khan, Rizwan; Abbas, Muhammad A.; et al. br/ Source: CHEMICAL SCIENCE, 11 (24): 6248-6255 JUN 28 2020 br/ Document Type: Article
Spin Transition of an Iron(II) Organoborate Complex in Different Polymorphs and in Vacuum-Deposited Thin Films: Influence of Cooperativity
Title: Spin Transition of an Iron(II) Organoborate Complex in Different Polymorphs and in Vacuum-Deposited Thin Films: Influence of Cooperativity br/ Author(s): Ossinger, Sascha; Naether, Christian; Buchholz, Axel; et al. br/ Source: INORGANIC CHEMISTRY, 59 (12): 7966-7979 JUN 15 2020 br/ Document Type: Article
Water stable molecular n-doping produces organic electrochemical transistors with high transconductance and record stability
Title: Water stable molecular n-doping produces organic electrochemical transistors with high transconductance and record stability br/ Author(s): Paterson, Alexandra F.; Savva, Achilleas; Wustoni, Shofarul; et al. br/ Source: NATURE COMMUNICATIONS, 11 (1): JUN 12 2020 br/ Document Type: Article
Luminescent Zn(ii) and Cd(ii) complexes with chiral 2,2 '-bipyridine ligands bearing natural monoterpene groups: synthesis, speciation in solution and photophysics
Title: Luminescent Zn(ii) and Cd(ii) complexes with chiral 2,2 '-bipyridine ligands bearing natural monoterpene groups: synthesis, speciation in solution and photophysics br/ Author(s): Kokina, Tatyana E.; Rakhmanova, Marianna, I; Shekhovtsov, Nikita A.; et al. br/ Source: DALTON TRANSACTIONS, 49 (22): 7552-7563 JUN 14 2020 br/ Document Type: Article
Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography
Title: Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography br/ Author(s): Li, Tuo; Ma, Xue; Fedotov, Daniil; et al. br/ Source: MOLECULES, 25 (7): APR 2020 br/ Document Type: Article
A Theoretical Study of the Adsorption Process of B-aflatoxins UsingPyracanthakoidzumii(Hayata) Rehder Biomasses
Title: A Theoretical Study of the Adsorption Process of B-aflatoxins UsingPyracanthakoidzumii(Hayata) Rehder Biomasses br/ Author(s): Mendez-Albores, Abraham; Escobedo-Gonzalez, Rene; Manuel Aceves-Hernandez, Juan; et al. br/ Source: TOXINS, 12 (5): MAY 2020 br/ Document Type: Article
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states
Title: Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states br/ Author(s): Ottochian, Alistar; Morgillo, Carmela; Ciofini, Ilaria; et al. br/ Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 41 (13): 1242-1251 MAY 15 2020 br/ Document Type: Article
What are the e ffects of cucurbit[n]uril on CTMS loading? Insights from QM calculations and MD simulations
Title: What are the e ffects of cucurbit[n]uril on CTMS loading? Insights from QM calculations and MD simulations br/ Author(s): Li, Lei; Jia, Ran; Zheng, Qing-Chuan br/ Source: COMPUTATIONAL MATERIALS SCIENCE, 181: AUG 2020 br/ Document Type: Article
Eutectics and Salt of Dapsone With Hydroxybenzoic Acids: Binary Phase Diagrams, Characterization and Evaluation
Title: Eutectics and Salt of Dapsone With Hydroxybenzoic Acids: Binary Phase Diagrams, Characterization and Evaluation br/ Author(s): Li, Wanya; Shi, Peng; Jia, Lina; et al. br/ Source: JOURNAL OF PHARMACEUTICAL SCIENCES, 109 (7): 2224-2236 JUL 2020 br/ Document Type: Article
Real-time detection of single-molecule reaction by plasmon-enhanced spectroscopy
Title: Real-time detection of single-molecule reaction by plasmon-enhanced spectroscopy br/ Author(s): Li, Chao-Yu; Duan, Sai; Yi, Jun; et al. br/ Source: SCIENCE ADVANCES, 6 (24): JUN 2020 br/ Document Type: Article
Effect of 1,3-Propane Sultone on the Formation of Solid Electrolyte Interphase at Li-Ion Battery Anode Surface: A First-Principles Study
Title: Effect of 1,3-Propane Sultone on the Formation of Solid Electrolyte Interphase at Li-Ion Battery Anode Surface: A First-Principles Study br/ Author(s): Lin, Fan-Wei; Ngoc Thanh Thuy Tran; Hsu, Wen-Dung br/ Source: ACS OMEGA, 5 (23): 13541-13547 JUN 16 2020 br/ Document Type: Article
The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations
Title: The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations br/ Author(s): Morgante, Pierpaolo; Peverati, Roberto br/ Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, JUN 27 2020 br/ Document Type: Review; Early Access
Catalyst Design for Alkene Epoxidation by Molecular Analogues of Heterogeneous Titanium-Silicalite Catalysts
Title: Catalyst Design for Alkene Epoxidation by Molecular Analogues of Heterogeneous Titanium-Silicalite Catalysts br/ Author(s): Sole-Daura, Albert; Zhang, Teng; Fouilloux, Hugo; et al. br/ Source: ACS CATALYSIS, 10 (8): 4737-4750 APR 17 2020 br/ Document Type: Article
Cobalt complexes of redox noninnocent azo-aromatic pincers. Isolation, characterization, and application as catalysts for the synthesis of quinazolin-4(3H)-ones
Title: Cobalt complexes of redox noninnocent azo-aromatic pincers. Isolation, characterization, and application as catalysts for the synthesis of quinazolin-4(3H)-ones br/ Author(s): Sinha, Suman; Das, Siuti; Mondal, Rakesh; et al. br/ Source: DALTON TRANSACTIONS, 49 (25): 8448-8459 JUL 7 2020 br/ Document Type: Article
Evidence of two-state reactivity in water oxidation catalyzed by polyoxometalate-based complex [Mn-3(H2O)(3)(SbW9O33)(2)](12-)
Title: Evidence of two-state reactivity in water oxidation catalyzed by polyoxometalate-based complex [Mn-3(H2O)(3)(SbW9O33)(2)](12-) br/ Author(s): Su, Xiao-Fang; Guan, Wei; Yan, Li-Kai; et al. br/ Source: JOURNAL OF CATALYSIS, 376: 146-149 AUG 2019 br/ Document Type: Article
New spiro-borane and spiro-borate derived from dipyrromethane and their H/D exchange properties
Title: New spiro-borane and spiro-borate derived from dipyrromethane and their H/D exchange properties br/ Author(s): Subramaniyan, Vasudevan; Kumar, Ashok; Mani, Ganesan br/ Source: POLYHEDRON, 186: AUG 1 2020 br/ Document Type: Article
Substituent-dependent generation of tricyclic frameworks by the rhodium-catalyzed cycloisomerization of homopropargyl allene-alkynes: a theoretical study
Title: Substituent-dependent generation of tricyclic frameworks by the rhodium-catalyzed cycloisomerization of homopropargyl allene-alkynes: a theoretical study br/ Author(s): Wang, Ping; Zhang, Jing; Han, Lingli; et al. br/ Source: DALTON TRANSACTIONS, 49 (22): 7406-7419 JUN 14 2020 br/ Document Type: Article
Reactions of cisplatin and cis-[PtI2(NH3)(2)] with molecular models of relevant protein sidechains: A comparative analysis
Title: Reactions of cisplatin and cis-[PtI2(NH3)(2)] with molecular models of relevant protein sidechains: A comparative analysis br/ Author(s): Tolbatov, Iogann; Marzo, Tiziano; Cirri, Damiano; et al. br/ Source: JOURNAL OF INORGANIC BIOCHEMISTRY, 209: AUG 2020 br/ Document Type: Article; Proceedings Paper
A Route to Triazole-Fused Sultams via Metal-Free Base-Mediated Cyclization of Sulfonamide-Tethered 5-Iodotriazoles
Title: A Route to Triazole-Fused Sultams via Metal-Free Base-Mediated Cyclization of Sulfonamide-Tethered 5-Iodotriazoles br/ Author(s): Tatevosyan, Stepan S.; Kotovshchikov, Yury N.; Latyshev, Gennadij, V; et al. br/ Source: JOURNAL OF ORGANIC CHEMISTRY, 85 (12): 7863-7876 JUN 19 2020 br/ Document Type: Article
Evaluation of in vitro inhibitory effects of some natural compounds on tyrosinase activity and molecular docking study: Antimelanogenesis potential
Title: Evaluation of in vitro inhibitory effects of some natural compounds on tyrosinase activity and molecular docking study: Antimelanogenesis potential br/ Author(s): Taslimi, Parham br/ Source: JOURNAL OF BIOCHEMICAL AND MOLECULAR TOXICOLOGY, JUL 2 2020 br/ Document Type: Article; Early Access
Two Simple and Highly Efficient Variants of the Griffith-Ley Oxidation of Alcohols
Title: Two Simple and Highly Efficient Variants of the Griffith-Ley Oxidation of Alcohols br/ Author(s): Weingart, Pascal; Huetchen, Patrick; Damone, Angelo; et al. br/ Source: CHEMCATCHEM, JUN 16 2020 br/ Document Type: Article; Early Access
Side-chain tuning in conjugated polymer photocatalysts for improved hydrogen production from water
Title: Side-chain tuning in conjugated polymer photocatalysts for improved hydrogen production from water br/ Author(s): Woods, Duncan J.; Hillman, Sam A. J.; Pearce, Drew; et al. br/ Source: ENERGY ENVIRONMENTAL SCIENCE, 13 (6): 1843-1855 JUN 1 2020 br/ Document Type: Article
Hole Transfer in Cumulenic and Polyynic Carbynes
Title: Hole Transfer in Cumulenic and Polyynic Carbynes br/ Author(s): Simserides, Constantinos; Morphis, Andreas; Lambropoulos, Konstantinos br/ Source: JOURNAL OF PHYSICAL CHEMISTRY C, 124 (23): 12834-12849 JUN 11 2020 br/ Document Type: Article
O-Phosphination of Aldehydes/Ketones toward Phosphoric Esters: Experimental and Mechanistic Studies
Title: O-Phosphination of Aldehydes/Ketones toward Phosphoric Esters: Experimental and Mechanistic Studies br/ Author(s): Qian, Yanyan; Dai, Qiang; Li, Zhiming; et al. br/ Source: ORGANIC LETTERS, 22 (12): 4742-4748 JUN 19 2020 br/ Document Type: Article
Amphiphilic hyper-crosslinked porous cyclodextrin polymer with high specific surface area for rapid removal of organic micropollutants
Title: Amphiphilic hyper-crosslinked porous cyclodextrin polymer with high specific surface area for rapid removal of organic micropollutants br/ Author(s): Tu, Yizhou; Xu, Guizhou; Jiang, Lu; et al. br/ Source: CHEMICAL ENGINEERING JOURNAL, 382: FEB 15 2020 br/ Document Type: Article
Synthesis, Structures, and Antibacterial Activities of Four Similar 1D Metal-organic Polymers with Different Metal Ions
Title: Synthesis, Structures, and Antibacterial Activities of Four Similar 1D Metal-organic Polymers with Different Metal Ions br/ Author(s): Wang, Yufei; Khan, Misbha Rafiq; Niu, Xiaoge; et al. br/ Source: ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 646 (11-12): 532-539 JUN 30 2020 br/ Document Type: Article
The Antioxidant Peptide Salamandrin-I: First Bioactive Peptide Identified from Skin Secretion of Salamandra Genus (Salamandra salamandra)
Title: The Antioxidant Peptide Salamandrin-I: First Bioactive Peptide Identified from Skin Secretion of Salamandra Genus (Salamandra salamandra) br/ Author(s): Placido, Alexandra; Bueno, Joao; Barbosa, Eder A.; et al. br/ Source: BIOMOLECULES, 10 (4): APR 2020 br/ Document Type: Article; Proceedings Paper
Photoelectron spectra and electronic structure of boron diacetate formazanates
Title: Photoelectron spectra and electronic structure of boron diacetate formazanates br/ Author(s): Tikhonov, Sergey A.; Sidorin, Andrey E.; Samoilov, Ilya S.; et al. br/ Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 238: SEP 5 2020 br/ Document Type: Article
The Lysosomotropic Activity of Hydrophobic Weak Base Drugs is Mediated via Their Intercalation into the Lysosomal Membrane
Title: The Lysosomotropic Activity of Hydrophobic Weak Base Drugs is Mediated via Their Intercalation into the Lysosomal Membrane br/ Author(s): Stark, Michal; Silva, Tomas F. D.; Levin, Guy; et al. br/ Source: CELLS, 9 (5): MAY 2020 br/ Document Type: Article
Curcumin analogs as the inhibitors of TLR4 pathway in inflammation and their drug like potentialities: a computer-based study
Title: Curcumin analogs as the inhibitors of TLR4 pathway in inflammation and their drug like potentialities: a computer-based study br/ Author(s): Ullah, Md. Asad; Johora, Fatema Tuz; Sarkar, Bishajit; et al. br/ Source: JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION, 40 (4): 324-338 JUL 3 2020 br/ Document Type: Article
Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques
Title: Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques br/ Author(s): Al-Obaidi, Anas; Elmezayen, Ammar D.; Yelekci, Kemal br/ Source: JOURNAL OF BIOMOLECULAR STRUCTURE DYNAMICS, JUN 5 2020 br/ Document Type: Article; Early Access