المؤلفون: Giuliana C. de Souza, Luciano R. Bastos, André G. H. Barbosa

المصدر: Química Nova, Vol 45, Iss 9, Pp 1177-1181 (2022)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422022000901177&tlng=pt; https://doaj.org/toc/1678-7064

URL الوصول: https://doaj.org/article/1103ac61256647d2800a82f453fe990b

المؤلفون: João G. S. Monteiro, Douglas C. G. Neves, Arthur C. P. G. Ventura, Eric B. Lindgren, Gustavo N. Oliveira, Felipe P. Fleming, Anderson R. dos Santos, André G. H. Barbosa

المصدر: The Journal of chemical physics. 157(21)

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c176d4350e7a66d5e23d618203796efb
https://pubmed.ncbi.nlm.nih.gov/36511526

المؤلفون: André G. H. Barbosa, João G. S. Monteiro, Anderson Rouge Dos Santos, Eric B. Lindgren, Felipe P. Fleming

المصدر: Fuel. 303:121205

مصطلحات موضوعية: Chain propagation, Chemistry, 020209 energy, General Chemical Engineering, Organic Chemistry, Energy Engineering and Power Technology, 02 engineering and technology, Combustion, Hydrogen atom abstraction, Homolysis, chemistry.chemical_compound, Fuel Technology, 020401 chemical engineering, Computational chemistry, Elementary reaction, 0202 electrical engineering, electronic engineering, information engineering, Cyclopentene, 0204 chemical engineering, ReaxFF, Cyclopentane

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::72c7f6f064620cdcbef83cd02b380f6e
https://doi.org/10.1016/j.fuel.2021.121205

المؤلفون: João G. S. Monteiro, André G. H. Barbosa

المصدر: Chemical Physics. 479:81-90

مصطلحات موضوعية: Curvilinear coordinates, Water dimer, 010304 chemical physics, Chemistry, Intermolecular force, Anharmonicity, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Molecular physics, Hot band, 0104 chemical sciences, Delocalized electron, Normal mode, Computational chemistry, Molecular vibration, 0103 physical sciences, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e5416504c8f3b43bb5895e1864d07c66
https://doi.org/10.1016/j.chemphys.2016.09.027

المؤلفون: Pierre M. Esteves, João G. S. Monteiro, Felipe P. Fleming, André M. Henriques, André G. H. Barbosa

المصدر: Theoretical Chemistry Accounts. 137

مصطلحات موضوعية: Physics, Valence (chemistry), 010304 chemical physics, Ab initio, Electronic structure, Carbocation, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Ion, Delocalized electron, Chemical bond, Carbonium ion, Chemical physics, 0103 physical sciences, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::306f637f0d4e337fa7b2f8ea9ac84222
https://doi.org/10.1007/s00214-017-2193-9

المؤلفون: Rodrigo Mello Menezes, Roberto Sousa Furtado, André M. Henriques, Felipe P. Fleming, André G. H. Barbosa, Pedro Henrique Gonçalves Neves, Anderson Rouge Dos Santos, João G. S. Monteiro

المصدر: The journal of physical chemistry. A. 122(2)

مصطلحات موضوعية: Arrhenius equation, Heptane, Work (thermodynamics), 010304 chemical physics, Thermodynamics, Autoignition temperature, 010402 general chemistry, Chain termination, 01 natural sciences, 0104 chemical sciences, chemistry.chemical_compound, symbols.namesake, Reaction rate constant, chemistry, 0103 physical sciences, symbols, Physical and Theoretical Chemistry, Isomerization, Octane

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9996cfee7d6a13df6fd2c117944dbf1
https://pubmed.ncbi.nlm.nih.gov/29257685

المؤلفون: André G. H. Barbosa, André M. Henriques

المصدر: The Journal of Physical Chemistry A. 115:12259-12270

مصطلحات موضوعية: chemistry.chemical_compound, Chemical bond, Chemistry, Computational chemistry, Reagent, Halogen, Inorganic chemistry, Ether, Physical and Theoretical Chemistry, Chemical equilibrium, Polarizable continuum model, Tetrahydrofuran, Equilibrium constant

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c2ceb9e0dc980a69f9da2e555c40c54
https://doi.org/10.1021/jp202762p

المؤلفون: Alvaro M. Barcelos, André G. H. Barbosa

المصدر: Theoretical Chemistry Accounts. 122:51-66

مصطلحات موضوعية: Bond length, Electronic correlation, Atomic orbital, Chemistry, Binding energy, Electronic structure, Physics::Chemical Physics, Physical and Theoretical Chemistry, Atomic physics, Valence electron, Lone pair, Generalized valence bond

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::986606aaaaeb5cbb93cd47c17d913d61
https://doi.org/10.1007/s00214-008-0484-x

المؤلفون: André G. H. Barbosa, Marco Antonio Chaer Nascimento, Clarissa O. da Silva, Rodrigo S. Bitzer

المصدر: Carbohydrate Research. 340:2171-2184

مصطلحات موضوعية: Chemistry, Organic Chemistry, Molecular Conformation, Three-center two-electron bond, Stereoisomerism, General Medicine, Triple bond, Biochemistry, Bond order, Analytical Chemistry, Bond length, Models, Chemical, Chemical bond, Computational chemistry, Single bond, Glycosides, Generalized valence bond, Conformational isomerism, Pyrans

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3fddab9454fc97d162814b6dc092276
https://doi.org/10.1016/j.carres.2005.07.001

المؤلفون: Marco Antonio Chaer Nascimento, André G. H. Barbosa

المصدر: International Journal of Quantum Chemistry. 99:317-324

مصطلحات موضوعية: Valence (chemistry), Electronic correlation, chemistry.chemical_element, Electronic structure, Condensed Matter Physics, Atomic and Molecular Physics, and Optics, chemistry, Atomic orbital, Quantum mechanics, Physics::Atomic Physics, Physical and Theoretical Chemistry, Atomic physics, Beryllium, Ground state, Wave function, Generalized valence bond

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::27aa79cdfd164f37909bc8a5d501603c
https://doi.org/10.1002/qua.10866

المؤلفون: Marco Antonio Chaer Nascimento, Emerson T. da Silva, André G. H. Barbosa, Edson Luiz L. da Silva, Clarissa O. da Silva

المصدر: Theoretical Chemistry Accounts. 111:231-236

مصطلحات موضوعية: chemistry.chemical_compound, Barbituric acid, chemistry, Proton, Computational chemistry, Ab initio quantum chemistry methods, Dimedone, Molecule, Physical and Theoretical Chemistry, Protecting group, Enol, Polarizable continuum model

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c7cc3d4975188d5094d2e30d02fd776d
https://doi.org/10.1007/s00214-003-0514-7

المؤلفون: Felipe P. Fleming, Pierre M. Esteves, André G. H. Barbosa

المصدر: The Journal of Physical Chemistry A. 110:11903-11905

مصطلحات موضوعية: Chemical bond, Computational chemistry, Chemistry, Reactive intermediate, Valence bond theory, Diffusion Monte Carlo, Protonation, Electronic structure, Physical and Theoretical Chemistry, Bond energy, Ion

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::83fa2a248f4e0514d4891c6f239822dd
https://doi.org/10.1021/jp0654260

المؤلفون: Alexander M. Silva, Sergio Pinheiro, Rosane Alves Fontes, André G. H. Barbosa, Marco Edilson Freire de Lima, Rosane Nora Castro, Clarissa O. da Silva

المصدر: Journal of the Brazilian Chemical Society, Volume: 22, Issue: 4, Pages: 756-766, Published: 2011
Journal of the Brazilian Chemical Society v.22 n.4 2011
Journal of the Brazilian Chemical Society
Sociedade Brasileira de Química (SBQ)
instacron:SBQ
ResearcherID

مصطلحات موضوعية: chemistry.chemical_classification, Double bond, Chemistry, Stereochemistry, protonation, Intermolecular force, Protonation, General Chemistry, Ring (chemistry), diastereoselectivity, Asymmetric induction, Enol, alcohols, ketenes, chemistry.chemical_compound, density functional calculations, Molecule, Amine gas treating

وصف الملف: text/html

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c8ffe0d94868ddbc01ca4ae41a861eb1
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011000400020&lng=en&tlng=en

المؤلفون: André G. H. Barbosa, Felipe P. Fleming, Pierre M. Esteves

المصدر: ChemInform. 39

مصطلحات موضوعية: Ab initio molecular dynamics, Condensed Matter::Materials Science, Carbonium ion, Chemistry, Chemical physics, Dynamics (mechanics), Physics::Atomic and Molecular Clusters, Structure (category theory), Nanotechnology, Valence bond theory, General Medicine, Physics::Chemical Physics, Ion

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f2a6a6da428cbdde7ec0c1ed84514ad5
https://doi.org/10.1002/chin.200801276

المؤلفون: Pierre M. Esteves, Felipe P. Fleming, André G. H. Barbosa

المصدر: ACS Symposium Series ISBN: 9780841274143

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::bc168bde6b2977d2244ed5d09e5d9077
https://doi.org/10.1021/bk-2007-0965.ch015

المؤلفون: Pierre M. Esteves, André G. H. Barbosa, Felipe P. Fleming

المصدر: The journal of physical chemistry. A. 111(15)

مصطلحات موضوعية: chemistry.chemical_compound, Chemical bond, Chemistry, Computational chemistry, Protonation, Physical and Theoretical Chemistry, Methane

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae9ec1ac94a2d19f08c65cb03cf354f6
https://pubmed.ncbi.nlm.nih.gov/17311368

المؤلفون: André G. H. Barbosa, Marco Antonio Chaer Nascimento

المصدر: Fundamental World of Quantum Chemistry ISBN: 9781402012860
Fundamental World of Quantum Chemistry

مصطلحات موضوعية: Physics, Chemical bond, Quantum dynamics, Quantum mechanics, Electron

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::df4c6fc21f6ac91656d6741284792039
https://doi.org/10.1007/978-94-010-0113-7_15

المؤلفون: Kenneth K. Laali, Hans-Ullrich Siehl, Koichi Komatsu, Thomas Müller, Dominik Margraf, Yvonne Syha, Hamid Reza Nasiri, Christian Kaiser, Rita Maier, Bettine Boltre, Mark Juhasz, Christopher A. Reed, Tadashi Okuyama, Morifumi Fujita, V. Prakash Reddy, G. K. Surya Prakash, Golam Rasul, Gennady I. Borodkin, Vyacheslav G. Shubin, Douglas A. Klumpp, Shunji Ito, Koji Akimoto, Noboru Morita, Jun-ichi Yoshida, Nancy S. Mills, Toshikazu Kitagawa, Marcelo Franco, Nilton Rosenbach, W. Bruce Kover, Claudio J. A. Mota, Ted S. Sorensen, Esther C. F. Yang, Pierre M. Esteves, Felipe P. Fleming, André G. H. Barbosa, Gabriela L. Borosky, Salai C. Ammal, Hiroshi Yamataka, Cinzia Chiappe, Hélène P. A. Mercier, Matthew D. Moran, Gary J. Schrobilgen, H.-J. Frohn, V. V. Bardin, R. Stan Brown, Alexei A. Neverov, C. Tony Liu, Christopher I. Maxwell, Mieko Arisawa, Masahiko Yamaguchi

Resource Type: eBook.

الموضوعات: Carbocations--Congresses, Onium ions--Congresses

Categories: SCIENCE / Chemistry / Physical & Theoretical

المؤلفون: Felipe P. Fleming¹, André G. H. Barbosa¹, Pierre M. Esteves¹

المصدر: Journal of Physical Chemistry A. Apr2007, Vol. 111 Issue 15, p2971-2971. 1p.