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Angewandte Chemie (International ed.), ISSN 1433-7851, 2019, Volume 58, Issue 26, pp. 8867 - 8871
One of the major challenges in organic synthesis is the activation or deconstructive functionalization of unreactive C(sp3)–C(sp3) bonds, which requires using... 
piperidines | deconstructive functionalization | pyrrolidinones | Baeyer–Villiger oxidation | nitrogen heterocycles | Baeyer-Villiger oxidation | OXIDATION | ENANTIOSELECTIVE SYNTHESIS | CHEMISTRY, MULTIDISCIPLINARY | Transition metal compounds | Metal catalysts | Chemical industry | Transition metals | Catalysts | Deamination | Metals | Oxidation | Catalysis | Intermediates
Journal Article
Molecules, ISSN 1420-3049, 03/2017, Volume 22, Issue 3, p. 361
...molecules Article Looking Inside the Intramolecular C−H···O Hydrogen Bond in Lactams Derived from α-Methylbenzylamine Sandra Mejía, Julio M. Hernández-Pérez... 
C-h⋯o interaction | Chiral lactams | α-methylbenzylamine | MP2 | Quantum Theory | Hydrogen Bonding | Models, Chemical | Lactams - chemical synthesis | Models, Molecular | Phenethylamines - chemistry | Lactams - chemistry | H infinity | Polarization | Amides | Hydrogen bonds | Asymmetric synthesis | Hydrogen ion concentration | C−H···O interaction | chiral lactams
Journal Article
PLoS ONE, ISSN 1932-6203, 02/2016, Volume 11, Issue 2, p. e0148191
...Author(s): Nancy Martinez-Montiel [sup.1], Laura Morales-Lara [sup.2], Julio M. Hernandez-Perez [sup.3], Rebeca D. Martinez-Contreras [sup.1]* Introduction... 
MOLECULAR-DYNAMICS | CAENORHABDITIS-ELEGANS | PROTEIN | GENE | PHOSPHORYLATION | NONSENSE-MEDIATED DECAY | MULTIDISCIPLINARY SCIENCES | MESSENGER-RNA DECAY | SURVEILLANCE COMPLEX | EXON JUNCTION COMPLEX | TRANSLATION | Protein Structure, Tertiary | Ustilago - metabolism | Amino Acid Sequence | Protein Structure, Secondary | Species Specificity | Saccharomyces cerevisiae - genetics | Humans | Computational Biology | Molecular Sequence Data | Crystallography, X-Ray | Phylogeny | RNA Helicases - chemistry | Trans-Activators - chemistry | Molecular Dynamics Simulation | Nonsense Mediated mRNA Decay | Sequence Homology, Amino Acid | Protein Processing, Post-Translational | Mutation | Imaging, Three-Dimensional | Evolution, Molecular | Saccharomyces cerevisiae Proteins - chemistry | Analysis | Crystals | Molecular dynamics | Research | Gene expression | Structure | Suppression, Genetic | Post-transcription | Phosphorylation | Yeast | Molecular structure | Transcription | Structural stability | Amino acids | Homology | Genomes | Biodiversity | Proteins | Fungi | Species diversity | Eukaryotes | Deoxyribonucleic acid--DNA | Crystal structure | Biodegradation | Computer simulation | Mammals | Ribonucleic acid--RNA | Studies | Properties (attributes) | Molecular modelling | Surveillance | Quality control | Molecular biology | Three dimensional models | Physicochemical properties | Smut | Structure-function relationships | RNA | Deoxyribonucleic acid | Ribonucleic acid | DNA
Journal Article
Journal of chemical and engineering data, ISSN 0021-9568, 05/2019, Volume 64, Issue 5, pp. 1898 - 1908
In this work, we determine, both experimentally and computationally, structural and thermochemical properties of the methyl 2- and 4-methoxybenzoates.... 
ENGINEERING, CHEMICAL | COMBUSTION | THERMODYNAMICS | HEATS | PURITY | ENTHALPIES | ESTERS | GAS | VAPOR-PRESSURES | DIFFERENTIAL SCANNING CALORIMETRY | DERIVATIVES | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Nutrients, ISSN 2072-6643, 2014, Volume 6, Issue 2, pp. 591 - 604
Journal Article
by Olalde, Iñigo and Mallick, Swapan and Patterson, Nick and Rohland, Nadin and Villalba-Mouco, Vanessa and Silva, Marina and Dulias, Katharina and Edwards, Ceiridwen J and Gandini, Francesca and Pala, Maria and Soares, Pedro and Ferrando-Bernal, Manuel and Adamski, Nicole and Broomandkhoshbacht, Nasreen and Cheronet, Olivia and Culleton, Brendan J and Fernandes, Daniel and Lawson, Ann Marie and Mah, Matthew and Oppenheimer, Jonas and Stewardson, Kristin and Zhang, Zhao and Jiménez Arenas, Juan Manuel and Toro Moyano, Isidro Jorge and Salazar-García, Domingo C and Castanyer, Pere and Santos, Marta and Tremoleda, Joaquim and Lozano, Marina and García Borja, Pablo and Fernández-Eraso, Javier and Mujika-Alustiza, José Antonio and Barroso, Cecilio and Bermúdez, Francisco J and Viguera Mínguez, Enrique and Burch, Josep and Coromina, Neus and Vivó, David and Cebrià, Artur and Fullola, Josep Maria and García-Puchol, Oreto and Morales, Juan Ignacio and Oms, F. Xavier and Majó, Tona and Vergès, Josep Maria and Díaz-Carvajal, Antònia and Ollich-Castanyer, Imma and López-Cachero, F. Javier and Silva, Ana Maria and Alonso-Fernández, Carmen and Delibes de Castro, Germán and Jiménez Echevarría, Javier and Moreno-Márquez, Adolfo and Pascual Berlanga, Guillermo and Ramos-García, Pablo and Ramos-Muñoz, José and Vijande Vila, Eduardo and Aguilella Arzo, Gustau and Esparza Arroyo, Ángel and Lillios, Katina T and Mack, Jennifer and Velasco-Vázquez, Javier and Waterman, Anna and Benítez de Lugo Enrich, Luis and Benito Sánchez, María and Agustí, Bibiana and Codina, Ferran and de Prado, Gabriel and Estalrrich, Almudena and Fernández Flores, Álvaro and Finlayson, Clive and Finlayson, Geraldine and Finlayson, Stewart and Giles-Guzmán, Francisco and Rosas, Antonio and Barciela González, Virginia and García Atiénzar, Gabriel and Hernández Pérez, Mauro S and Llanos, Armando and Carrión Marco, Yolanda and Collado Beneyto, Isabel and López-Serrano, David and Sanz Tormo, Mario and Valera, António C and Blasco, Concepción and Liesau, Corina and Ríos, Patricia and Daura, Joan and de Pedro Michó, María Jesús and Diez-Castillo, Agustín A and Flores Fernández, Raúl and Francès Farré, Joan and Garrido-Pena, Rafael and Gonçalves, Victor S and Guerra-Doce, Elisa and Herrero-Corral, Ana Mercedes and Juan-Cabanilles, Joaquim and López-Reyes, Daniel and McClure, Sarah B and Merino Pérez, Marta and ...
Science (American Association for the Advancement of Science), ISSN 1095-9203, 2019, Volume 363, Issue 6432, pp. 1230 - 1234
We assembled genome-wide data from 271 ancient Iberians, of whom 176 are from the largely unsampled period after 2000 BCE, thereby providing a high-resolution... 
CUEVA DEL ANGEL | EUROPE | MIGRATION | EARLY FARMERS | COLLECTIVE BURIALS | MULTIDISCIPLINARY SCIENCES | POPULATION-STRUCTURE | ANCIENT BONES | SOUTH | ADMIXTURE | BRONZE-AGE | History | Population genetics | Genomics | Analysis | Substructures | Iron Age | Admixtures | Prehistoric | Iron | Genomes | Y chromosomes | Archaeology | Gene flow | Genetic analysis | Linguistics | Chromosomes | Deoxyribonucleic acid--DNA
Journal Article
The Journal of Chemical Thermodynamics, ISSN 0021-9614, 06/2019, Volume 133, pp. 93 - 99
•A static-bomb calorimeter was used for energies of combustion determinations.•High temperature Calvet microcalorimetry was used for enthalpies of vaporization... 
THERMODYNAMICS | HEATS | ENTHALPIES | ANTHRANILATE | CHEMISTRY, PHYSICAL | METHANESULFONATE | METHYL-ESTERS | Hydrogen | Analysis | Combustion
Journal Article
The Journal of Chemical Thermodynamics, ISSN 0021-9614, 12/2018, Volume 127, pp. 117 - 125
•Experimental and theoretical thermochemistry of the 3- and 4-nitrophthalic acids.•Enthalpies of formation in gaseous and crystalline phases of both... 
3- and 4-Nitrophthalic acids | Theoretical study | Combustion | Formation enthalpy | 3-and 4-Nitrophthalic acids | AROMATIC DICARBOXYLIC-ACIDS | SUBLIMATION | CHEMISTRY, PHYSICAL | CRYSTAL-STRUCTURES | 3-NITROPHTHALIC ACID | HEAT | THERMODYNAMICS | STANDARD MOLAR ENTHALPIES | MAGNETIC-PROPERTIES | LIGAND | COORDINATION POLYMERS | Analysis | Isomerization
Journal Article
The Journal of Chemical Thermodynamics, ISSN 0021-9614, 01/2018, Volume 116, pp. 176 - 184
•We determined experimental and theoretical thermochemical properties of ethyl hydroxybenzoates.•Theoretical enthalpies of formation in gas-phase were... 
Energy of combustion | Heat capacity | G4 method | Enthalpy of formation | Ethyl hydroxybenzoate | THERMODYNAMIC PROPERTIES | COMBUSTION | CHEMISTRY, PHYSICAL | SOLUBILITY | BOMB CALORIMETRY | THERMAL-BEHAVIOR | THERMODYNAMICS | STANDARD MOLAR ENTHALPIES | SUCCINIC ACID | PARABENS | METHYL-ESTERS | VAPOR-PRESSURE CURVES
Journal Article
The Journal of chemical thermodynamics, ISSN 0021-9614, 2018, Volume 124, pp. 1 - 9
•We obtained thermochemical properties of methyl n-hydroxybenzoates (n = 2,3,4), both experimentally and theoretically.•The difference between experimental and... 
Enthalpy of sublimation | Energy of combustion | G4 composite method | Enthalpy of formation | Methyl hydroxybenzoates | THERMODYNAMIC PROPERTIES | ACID | CHEMISTRY, PHYSICAL | DIFFERENTIAL SCANNING CALORIMETRY | THERMAL-ANALYSIS | SOLUBILITY | BOMB CALORIMETRY | THERMODYNAMICS | STANDARD MOLAR ENTHALPIES | ESTERS | PARABENS | VAPOR-PRESSURE CURVES | Hydrogen | Analysis | Combustion
Journal Article
Synlett, ISSN 0936-5214, 2012, Volume 23, Issue 7, pp. 1057 - 1063
Abstract Photochemical irradiation of 2,3-dihydro-2- tert -butyl-3-benzyl-4(1 H )-quinazolinone produced 3-benzyl-4(3 H )-quinazo­linone through photoinduced... 
letter | density analysis | photochemical reaction | 2,2,6,6-tetramethylpiperidine 1-oxyl (TEMPO) | AIM | MO analysis | 2,3-dihydro-4(1 H)-quinazolinones | mechanism | CYCLIC NITRONES | CHEMISTRY, ORGANIC | LUOTONIN | 2,3-dihydro-4(1H)-quinazolinones | SET MODEL CHEMISTRY | 4(3H)-QUINAZOLINONE DERIVATIVES | ATOMS | ENERGIES
Journal Article
The Journal of Chemical Thermodynamics, ISSN 0021-9614, 11/2016, Volume 102, pp. 386 - 391
•The energies of combustion of 2-oxazolidinone and 3-acetyl-2-oxazolidinone were determined by combustion calorimetry.•Formation enthalpies of 2-oxazolidinone... 
2-Oxazolidinone | Energy of combustion | Heat capacity | 3-Acetyl-2-oxazolidinone | Heat of formation | COMBUSTION | ENTHALPIES | CHEMISTRY, PHYSICAL | HEAT | PRESSURE | BOMB CALORIMETRY | THERMODYNAMICS | POLY(DIMETHYLENE URETHANE) | DIMETHYLENE URETHANE | OXAZOLIDINONES | ENERGIES | Combustion
Journal Article
by Craddock, R. Cameron and Bellec, Pierre and Margules, Daniel S and Nichols, B. Nolan and Pfannmöller, Jörg P and Badhwar, AmanPreet and Kennedy, David and Poline, Jean-Baptiste and Toro, Roberto and Cipollini, Ben and Rokem, Ariel and Clark, Daniel and Gorgolewski, Krzysztof J and Clark, Daniel J and Das, Samir and Madjar, Cécile and Sengupta, Ayan and Mohades, Zia and Dery, Sebastien and Deng, Weiran and Earl, Eric and Demeter, Damion V and Mills, Kate and Mihai, Glad and Ruzic, Luka and Ketz, Nick and Reineberg, Andrew and Reddan, Marianne C and Goddings, Anne-Lise and Gonzalez-Castillo, Javier and Froehlich, Caroline and Dekel, Gil and Margulies, Daniel S and Fulcher, Ben D and Glatard, Tristan and Adalat, Reza and Beck, Natacha and Bernard, Rémi and Khalili-Mahani, Najmeh and Rioux, Pierre and Rousseau, Marc-Étienne and Evans, Alan C and Halchenko, Yaroslav O and Castello, Matteo Visconti di Oleggio and Hernández-Pérez, Raúl and Morales, Edgar A and Cuaya, Laura V and Ito, Kaori L and Liew, Sook-Lei and Johnson, Hans J and Kan, Erik and Anglin, Julia and Borich, Michael and Jahanshad, Neda and Thompson, Paul and Falkiewicz, Marcel and Huntenburg, Julia M and O’Connor, David and Milham, Michael P and Pereira, Ramon Fraga and Heinsfeld, Anibal Sólon and Franco, Alexandre Rosa and Buchweitz, Augusto and Meneguzzi, Felipe and Mesquita, Rickson and Herrera, Luis C. T and Dentico, Daniela and Sochat, Vanessa and Villalon-Reina, Julio E and Garyfallidis, Eleftherios
Gigascience, ISSN 2047-217X, 2016, Volume 5, Issue S1, pp. 1 - 26
Table of contents I1 Introduction to the 2015 Brainhack Proceedings R. Cameron Craddock, Pierre Bellec, Daniel S. Margules, B. Nolan Nichols, Jörg P.... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2014, Volume 35, Issue 31, pp. 2272 - 2278
Using a grid‐based method to search the critical points in electron density, we show how to accelerate such a method with graphics processing units (GPUs).... 
electron density | parallel computing | graphics processing units | atoms in molecules | LOCALIZATION | ROBUST ALGORITHM | TOPOLOGICAL ANALYSIS | ATOMS | CHEMISTRY, MULTIDISCIPLINARY | Specific gravity | Algorithms
Journal Article