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Ataualpa Albert Carmo Braga

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Universidade de São Paulo (USP). Instituto de Química (IQ)  (Instituição-sede da última proposta de pesquisa)
País de origem: Brasil

Possui graduação em Química pela Universidade Estadual de Campinas (1998), graduação em licenciatura em química pela Universidade Estadual de Campinas (2000), mestrado em química pela Universidade Estadual de Campinas (2000) e doutorado em química pela Universidade Estadual de Campinas (2004). Entre fevereiro de 2005 e novembro de 2010 trabalhou como pesquisador no "Institut Català d'Investigació Química" (ICIQ) em Tarragona (Catalunha, Espanha). De 2011 até julho de 2012 atuou como professor e pesquisador colaborador na Universidade Estadual de Campinas. Atualmente é professor Doutor MS-3 no departamento de Química Fundamental da Universidade de São Paulo, a frente do Grupo de Química Computacional Aplicada. Tem experiência na área de química, com ênfase em química teórica, atuando, principalmente, nos seguintes temas: catálise, química organometálica e físico-química. (Fonte: Currículo Lattes)

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Palavras-chave utilizadas pelo pesquisador
Publicações resultantes de Auxílios e Bolsas sob responsabilidade do(a) pesquisador(a) (50)

(Referências obtidas automaticamente do Web of Science e do SciELO, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores)

Publicações48
Citações319
Cit./Artigo6,6
Dados do Web of Science

BUENO, MARCO A.; MOURA, REBECA G.; FRANCO, MAURICIO; BRAGA, ATAUALPA A. C.; DI VITTA, CLAUDIO; MARZORATI, LILIANA. A new piperazine: Spectroscopic and theoretical conformational studies. Journal of Molecular Structure, v. 1203, . Citações Web of Science: 0. (15/01491-3, 14/25770-6)

POLO, ELLEN CHRISTINE; WANG, MARTI FERNANDEZ; ANGNES, RICARDO ALMIR; BRAGA, ATAUALPA A. C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective Heck Arylation of Acyclic Alkenol Aryl Ethers: Synthetic Applications and DFT Investigation of the Stereoselectivity. ADVANCED SYNTHESIS & CATALYSIS, v. 362, n. 4, . Citações Web of Science: 1. (13/07600-3, 15/01491-3, 19/02052-4, 14/25770-6, 17/21494-2)

DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; BRAGA, ATAUALPA A. C.. Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study. NEW JOURNAL OF CHEMISTRY, v. 43, n. 31, p. 12257-12263, . Citações Web of Science: 0. (15/01491-3, 17/11631-2, 15/11714-0, 14/25770-6, 17/18238-4)

KHAN, MUHAMMAD USMAN; IQBAL, JAVED; KHALID, MUHAMMAD; HUSSAIN, RIAZ; CARMO BRAGA, ATAUALPA ALBERT; HUSSAIN, MUNAWAR; MUHAMMAD, SHABBIR. Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells. RSC ADVANCES, v. 9, n. 45, p. 26402-26418, . Citações Web of Science: 5. (14/25770-6, 15/01491-3, 11/07895-8)

JAWARIA, RIFAT; HUSSAIN, MAZHAR; KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; TAHIR, MUHAMMAD NAWAZ; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT; SHAFIQ, ZAHID. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study. Inorganica Chimica Acta, v. 486, p. 162-171, . Citações Web of Science: 22. (14/25770-6, 15/01491-3)

KHALID, MUHAMMAD; ULLAH, MALIK AMAN; ADEEL, MUHAMMAD; KHAN, MUHAMMAD USMAN; TAHIR, UHAMMAD NAWAZ; CARMO BRAGA, ATAUALPA ALBERT. Synthesis, crystal structure analysis, spectral IR, UV-Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of experimental and DFT study. JOURNAL OF SAUDI CHEMICAL SOCIETY, v. 23, n. 5, p. 546-560, . Citações Web of Science: 11. (14/25770-6, 15/01491-3)

MENEZES DA SILVA, VITOR H.; MORGON, NELSON H.; CORREIA, CARLOS R. D.; BRAGA, ATAUALPA A. C.. DFT perspective on the selectivity and mechanism of ligand-free Heck reaction involving allylic esters and arenediazonium salts. JOURNAL OF ORGANOMETALLIC CHEMISTRY, v. 896, p. 5-15, . Citações Web of Science: 1. (15/01491-3, 17/18207-1, 14/25770-6, 11/07895-8, 13/04813-6)

MENEZES DA SILVA, VITOR H.; DE LIMA BATISTA, ANA PAULA; NAVARRO, OSCAR; BRAGA, ATAUALPA A. C.. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models. Journal of Computational Chemistry, v. 38, n. 28, p. 2371-2377, . Citações Web of Science: 4. (14/25770-6, 15/01491-3, 15/22203-6, 13/04813-6)

ANTONIO G. SAMPAIO DE OLIVEIRA FILHO; ANA PAULA DE LIMA BATISTA. ESPECTRO ELETRÔNICO DA MOLÉCULA I2: UMA BREVE INTRODUÇÃO À PROGRAMAÇÃO CIENTÍFICA. Química Nova, v. 39, n. 1, p. 118-122, . (13/22235-0)

DE OLIVEIRA, JULIANA MANSO; ANGNES, RICARDO ALMIR; KHAN, ISMAT ULLAH; POLO, ELLEN CHRISTINE; HEERDT, GABRIEL; SERVILHA, BRUNO M.; MENEZES DA SILVA, VITOR H.; BRAGA, ATAUALPA A. C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective, Noncovalent, Substrate-Directable Heck-Matsuda and Oxidative Heck Arylations of Unactivated Five-Membered Carbocyclic Olefins. CHEMISTRY-A EUROPEAN JOURNAL, v. 24, n. 45, p. 11738-11747, . Citações Web of Science: 11. (13/07600-3, 16/04963-6, 13/25849-9, 13/00544-0, 15/01491-3, 17/18207-1, 14/25770-6)

DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; BRAGA, ATAUALPA A. C.. Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study. NEW JOURNAL OF CHEMISTRY, v. 43, n. 31, p. 12257-12263, . Citações Web of Science: 0. (15/01491-3, 17/11631-2, 15/11714-0, 14/25770-6, 17/18238-4)

KHAN, MUHAMMAD USMAN; IQBAL, JAVED; KHALID, MUHAMMAD; HUSSAIN, RIAZ; CARMO BRAGA, ATAUALPA ALBERT; HUSSAIN, MUNAWAR; MUHAMMAD, SHABBIR. Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells. RSC ADVANCES, v. 9, n. 45, p. 26402-26418, . Citações Web of Science: 5. (14/25770-6, 11/07895-8, 15/01491-3)

KHAN, MUHAMMAD USMAN; IBRAHIM, MUHAMMAD; KHALID, MUHAMMAD; CARMO BRAGA, ATAUALPA ALBERT; AHMED, SARFRAZ; SULTAN, AYESHA. Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities. JOURNAL OF CLUSTER SCIENCE, v. 30, n. 2, p. 415-430, . Citações Web of Science: 8. (14/25770-6, 11/07895-8, 15/01491-3)

AHMAD, MUHAMMAD SAEED; KHALID, MUHAMMAD; SHAHEEN, MUHAMMAD ASHRAF; TAHIR, MUHAMMAD NAWAZ; KHAN, MUHAMMAD USMAN; BRAGA, ATAUALPA ALBERT CARMO; SHAD, HAZOOR AHMAD. Synthesis and XRD, FT-IR vibrational, UV-vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v. 115, p. 265-276, . Citações Web of Science: 16. (14/25770-6, 15/01491-3)

JAWARIA, RIFAT; HUSSAIN, MAZHAR; KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; TAHIR, MUHAMMAD NAWAZ; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT; SHAFIQ, ZAHID. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study. Inorganica Chimica Acta, v. 486, p. 162-171, . Citações Web of Science: 22. (15/01491-3, 14/25770-6)

KHALID, MUHAMMAD; ULLAH, MALIK AMAN; ADEEL, MUHAMMAD; KHAN, MUHAMMAD USMAN; TAHIR, UHAMMAD NAWAZ; CARMO BRAGA, ATAUALPA ALBERT. Synthesis, crystal structure analysis, spectral IR, UV-Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of experimental and DFT study. JOURNAL OF SAUDI CHEMICAL SOCIETY, v. 23, n. 5, p. 546-560, . Citações Web of Science: 11. (14/25770-6, 15/01491-3)

MENEZES DA SILVA, VITOR H.; MORGON, NELSON H.; CORREIA, CARLOS R. D.; BRAGA, ATAUALPA A. C.. DFT perspective on the selectivity and mechanism of ligand-free Heck reaction involving allylic esters and arenediazonium salts. JOURNAL OF ORGANOMETALLIC CHEMISTRY, v. 896, p. 5-15, . Citações Web of Science: 1. (14/25770-6, 11/07895-8, 17/18207-1, 13/04813-6, 15/01491-3)

DE OLIVEIRA, JULIANA MANSO; ANGNES, RICARDO ALMIR; KHAN, ISMAT ULLAH; POLO, ELLEN CHRISTINE; HEERDT, GABRIEL; SERVILHA, BRUNO M.; MENEZES DA SILVA, VITOR H.; BRAGA, ATAUALPA A. C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective, Noncovalent, Substrate-Directable Heck-Matsuda and Oxidative Heck Arylations of Unactivated Five-Membered Carbocyclic Olefins. CHEMISTRY-A EUROPEAN JOURNAL, v. 24, n. 45, p. 11738-11747, . Citações Web of Science: 11. (14/25770-6, 13/07600-3, 16/04963-6, 13/00544-0, 17/18207-1, 13/25849-9, 15/01491-3)

MENEZES DA SILVA, VITOR H.; DE LIMA BATISTA, ANA PAULA; NAVARRO, OSCAR; BRAGA, ATAUALPA A. C.. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models. Journal of Computational Chemistry, v. 38, n. 28, p. 2371-2377, . Citações Web of Science: 4. (14/25770-6, 15/22203-6, 13/04813-6, 15/01491-3)

MAZHAR, SANA; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; HAROON, MUHAMMAD; AKHTAR, TASHFEEN; KHAN, MUHAMMAD USMAN; JALEEL, FARRUKH; ASLAM, MUHAMMAD. Facile Synthesis, Crystal Growth, Quantum Chemical Studies of Electronic Structure and of the Profoundly Persuasive NLO Organic Crystal: Ethyl 4-[N,N-bis(p-toluenesulfonyl)]- Aminobenzoate. JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, v. 41, n. 1, p. 122-132, . Citações Web of Science: 2. (14/25770-6, 15/01491-3)

DE LIMA BATISTA, ANA P.; COELHO, FERNANDO; BRAGA, ATAUALPA A. C.. DFT exploration of mechanistic pathways of an aza-Morita-Baylis-Hillman reaction. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 8, . Citações Web of Science: 5. (13/07600-3, 13/22235-0, 13/10449-5, 15/01491-3)

SILVA, JULIANA DE OLIVEIRA; ANGNES, RICARDO A.; MENEZES DA SILVA, VITOR H.; SERVILHA, BRUNO M.; ADEEL, MUHAMMAD; BRAGA, ATAUALPA A. C.; APONICK, AARON; CORREIA, CARLOS ROQUE D.. Intermolecular Noncovalent Hydroxy-Directed Enantioselective Heck Desymmetrization of Cyclopentenol: Computationally Driven Synthesis of Highly Functionalized cis-4-Arylcyclopentenol Scaffolds. Journal of Organic Chemistry, v. 81, n. 5, p. 2010-2018, . Citações Web of Science: 25. (13/04813-6, 13/00544-0, 15/01491-3, 11/23832-6, 13/07600-3)

GUEST, DANIEL; MENEZES DA SILVA, VITOR H.; DE LIMA BATISTA, ANA P.; ROE, S. MARK; BRAGA, ATAUALPA A. C.; NAVARRO, OSCAR. (N-Heterocyclic Carbene)-Palladate Complexes in Anionic Mizoroki-Heck Coupling Cycles: A Combined Experimental and Computational Study. Organometallics, v. 34, n. 11, p. 2463-2470, . Citações Web of Science: 35. (13/22235-0, 13/04813-6)

VASCONCELOS, STANLEY N. S.; MENEZES DA SILVA, VITOR H.; BRAGA, ATAUALPA A. C.; SHAMIM, ANWAR; SOUZA, FREDERICO B.; PIMENTA, DANIEL C.; STEFANI, HELIO A.. 3-Alkenyltyrosines Accessed by Suzuki-Miyaura Coupling: A Key Intermediate in the Synthesis and Mechanistic Study of Povarov Multicomponent Reactions. ASIAN JOURNAL OF ORGANIC CHEMISTRY, v. 6, n. 7, p. 913-920, . Citações Web of Science: 3. (13/17960-7, 15/11840-5, 12/00424-2, 13/04813-6, 15/01491-3)

ANTONIO G. SAMPAIO DE OLIVEIRA FILHO; ANA PAULA DE LIMA BATISTA. ESPECTRO ELETRÔNICO DA MOLÉCULA I2: UMA BREVE INTRODUÇÃO À PROGRAMAÇÃO CIENTÍFICA. Química Nova, v. 39, n. 1, p. 118-122, . (13/22235-0)

ANSELL, MELVYN B.; DA SILVA, VITOR H. MENEZES; HEERDT, GABRIEL; BRAGA, ATAUALPA A. C.; SPENCER, JOHN; NAVARRO, OSCAR. An experimental and theoretical study into the facile, homogenous (N-heterocyclic carbene)(2)-Pd(0) catalyzed diboration of internal and terminal alkynes. CATALYSIS SCIENCE & TECHNOLOGY, v. 6, n. 20, p. 7461-7467, . Citações Web of Science: 11. (15/11840-5, 13/04813-6, 15/01491-3)

KHALID, MUHAMMAD; ALI, AKBAR; HAQ, SADIA; TAHIR, MUHAMMAD NAWAZ; IQBAL, JAVED; BRAGA, ATAUALPA A. C.; ASHFAQ, MUHAMMAD; AKHTAR, SAMEE UL HASSAN. O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation. Journal of Molecular Structure, v. 1224, . Citações Web of Science: 0. (15/01491-3, 14/25770-6)

VICENTINI, EDUARDO DIAS; DE LIMA BATISTA, ANA P.; SAMPAIO DE OLIVEIRA-FILHO, ANTONIO G.. Computational mechanistic investigation of the Fe + CO2 -> FeO plus CO reaction. Physical Chemistry Chemical Physics, v. 22, n. 29, p. 16943-16948, . Citações Web of Science: 0. (15/11714-0, 17/18238-4, 17/11631-2)

SHAHID, MUHAMMAD; SALIM, MUHAMMAD; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; KHAN, MUHAMMAD USMAN; CARMO BRAGA, ATAUALPA ALBERT. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy-benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, v. 1161, p. 66-75, . Citações Web of Science: 20. (14/25770-6, 15/01491-3)

ASHRAF, ABIDA; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; YAQUB, MUHAMMAD; NASEER, MUHAMMAD MOAZZAM; KAMAL, GHULAM MUSTAFA; SAIFULLAH, BULLO; BRAGA, ATAUALPA ALBERT CARMO; SHAFIQ, ZAHID; RAUF, WAQAR. A facile and concise route to (hydroxybenzoyl)pyrido[2,3-d]pyrimidine heterocycle derivatives: synthesis, and structural, spectral and computational exploration. RSC ADVANCES, v. 9, n. 59, p. 34567-34580, . Citações Web of Science: 1. (14/25770-6, 15/01491-3, 11/07895-8)

COUTO, ROSA A. S.; COELHO, CONSTANTINO; MOUNSSEF, JR., BASSIM; MORAIS, SARA F. DE A.; LIMA, CAMILA D.; DOS SANTOS, WALLANS T. P.; CARVALHO, FELIX; RODRIGUES, CECILIA M. P.; BRAGA, ATAUALPA A. C.; GONCALVES, LUIS MOREIRA; et al. 3,4-Methylenedioxypyrovalerone (MDPV) Sensing Based on Electropolymerized Molecularly Imprinted Polymers on Silver Nanoparticles and Carboxylated Multi-Walled Carbon Nanotubes. NANOMATERIALS, v. 11, n. 2, . Citações Web of Science: 0. (14/25770-6, 18/14425-7, 15/01491-3)

RAFIQ, MUHAMMAD; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; AHMAD, MUHAMMAD UMAIR; KHAN, MUHAMMAD USMAN; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT; MUHAMMAD, SHABBIR; SHAFIQ, ZAHID. Synthesis, XRD, spectral (IR, UV-Vis, NMR) characterization and quantum chemical exploration of benzoimidazole-based hydrazones: A synergistic experimental-computational analysis. Applied Organometallic Chemistry, v. 33, n. 11, . Citações Web of Science: 14. (14/25770-6, 15/01491-3, 11/07895-8)

MENEZES DA SILVA, VITOR H.; SILVA, JR., LUIZ F.; BRAGA, ATAUALPA A. C.. Iodine(III)-Mediated Ring Contraction of 1,2-Dihydronaphthalenes: Mechanistic Insight by Computational Investigations. CHEMISTRYSELECT, v. 1, n. 11, p. 2706-2711, . Citações Web of Science: 2. (15/01491-3, 13/04813-6)

DE LIMA BATISTA, ANA P.; ZAHARIEV, FEDERICO; SLOWING, IGOR I.; BRAGA, ATAUALPA A. C.; ORNELLAS, FERNANDO R.; GORDON, MARK S.. Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods. Journal of Physical Chemistry B, v. 120, n. 8, p. 1660-1669, . Citações Web of Science: 6. (13/22235-0)

SHAHID, MUHAMMAD; SALIM, MUHAMMAD; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; KHAN, MUHAMMAD USMAN; CARMO BRAGA, ATAUALPA ALBERT. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy-benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, v. 1161, p. 66-75, . Citações Web of Science: 20. (14/25770-6, 15/01491-3)

DA SILVA, MARIA ROSANA E.; AUVRAY, THOMAS; LARAMEE-MILETTE, BAPTISTE; FRANCO, MAURICIO P.; BRAGA, ATAUALPA A. C.; TOMA, HENRIQUE E.; HANAN, GARRY S.. Unusual Photooxidation of S-Bonded Mercaptopyridine in a Mixed Ligand Ruthenium(II) Complex with Terpyridine and Bipyridine Ligands. Inorganic Chemistry, v. 57, n. 9, p. 4898-4905, . Citações Web of Science: 4. (14/25770-6, 15/01491-3, 13/24725-4)

HO, NGA KIM T.; NEUMANN, BEATE; STAMMLER, HANS-GEORG; MENEZES DA SILVA, VITOR H.; WATANABE, DANIEL G.; BRAGA, ATAUALPA A. C.; GHADWAL, RAJENDRA S.. Nickel-catalysed direct C2-arylation of N-heterocyclic carbenes. DALTON TRANSACTIONS, v. 46, n. 36, p. 12027-12031, . Citações Web of Science: 11. (14/25770-6, 15/01491-3)

MENEZES DA SIVA, VITOR H.; BRAGA, ATAUALPA A. C.; CUNDARI, THOMAS R.. N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki-Heck Catalytic Cycles. Organometallics, v. 35, n. 18, p. 3170-3181, . Citações Web of Science: 14. (15/11840-5, 15/01491-3, 13/04813-6)

MENEZES DA SILVA, VITOR H.; MONEZI, NATALIA M.; ANDO, ROMULO A.; BRAGA, ATAUALPA A. C.. New insights into the electrophilic aromatic substitution mechanism of tricyanovinylation reaction involving tetracyanoethylene and N,N-dimethylaniline: An interpretation based on density functional theory calculations. Journal of Molecular Structure, v. 1142, p. 58-65, . Citações Web of Science: 0. (15/01491-3, 15/11840-5, 13/04813-6, 14/25770-6)

ARSHAD, MUHAMMAD NADEEM; AL-DIES, AL-ANOOD M.; ASIRI, ABDULLAH M.; KHALID, MUHAMMAD; BIRINJI, ABDULHADI SALIH; AL-AMRY, KHALID A.; BRAGA, ATAUALPA A. C.. Synthesis, crystal structures, spectroscopic and nonlinear optical properties of chalcone derivatives: A combined experimental and theoretical study. Journal of Molecular Structure, v. 1141, p. 142-156, . Citações Web of Science: 31. (14/25770-6, 15/01491-3)

HO, NGA KIM T.; NEUMANN, BEATE; STAMMLER, HANS-GEORG; MENEZES DA SILVA, VITOR H.; WATANABE, DANIEL G.; BRAGA, ATAUALPA A. C.; GHADWAL, RAJENDRA S.. Nickel-catalysed direct C2-arylation of N-heterocyclic carbenes. DALTON TRANSACTIONS, v. 46, n. 36, p. 12027-12031, . Citações Web of Science: 11. (14/25770-6, 15/01491-3)

MENEZES DA SIVA, VITOR H.; BRAGA, ATAUALPA A. C.; CUNDARI, THOMAS R.. N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki-Heck Catalytic Cycles. Organometallics, v. 35, n. 18, p. 3170-3181, . Citações Web of Science: 14. (15/11840-5, 13/04813-6, 15/01491-3)

MENEZES DA SILVA, VITOR H.; MONEZI, NATALIA M.; ANDO, ROMULO A.; BRAGA, ATAUALPA A. C.. New insights into the electrophilic aromatic substitution mechanism of tricyanovinylation reaction involving tetracyanoethylene and N,N-dimethylaniline: An interpretation based on density functional theory calculations. Journal of Molecular Structure, v. 1142, p. 58-65, . Citações Web of Science: 0. (15/01491-3, 15/11840-5, 13/04813-6, 14/25770-6)

BASRI, RABIA; KHALID, MUHAMMAD; SHAFIQ, ZAHID; TAHIR, MUHAMMAD SULEMAN; KHAN, MUHAMMAD USMAN; TAHIR, MUHAMMAD NAWAZ; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT. Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis. ACS OMEGA, v. 5, n. 46, p. 30176-30188, . Citações Web of Science: 1. (14/25770-6, 11/07895-8, 15/01491-3)

TARIQ, SOBIA; RAZA, ABDUL RAUF; KHALID, MUHAMMAD; RUBAB, SYEDA LAILA; KHAN, MUHAMMAD USMAN; ALI, AKBAR; TAHIR, MUHAMMAD NAWAZ; BRAGA, ATAUALPA ALBERT CARMO. Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies. Journal of Molecular Structure, v. 1203, . Citações Web of Science: 9. (14/25770-6, 11/07895-8, 15/01491-3)

ORENHA, RENATO PEREIRA; GUERRA SILVA, GRAZIELE CAPPATO; DE LIMA BATISTA, ANA PAULA; SAMPAIO DE OLIVEIRA FILHO, ANTONIO GUSTAVO; MORGON, NELSON HENRIQUE; DA SILVA, VANESSA BORGES; PEREIRA FURTADO, SAULO SAMUEL; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; TAME PARREIRA, RENATO LUIS. Tracking the role oftrans-ligands in ruthenium-NO bond lability: computational insight. NEW JOURNAL OF CHEMISTRY, v. 44, n. 27, p. 11448-11456, . Citações Web of Science: 0. (11/07623-8, 17/24856-2, 19/00543-0, 15/11714-0, 13/08293-7, 17/18238-4)

DE OLIVEIRA, VALDEIR C.; DE OLIVEIRA, JULIANA M.; MENEZES DA SILVA, VITOR H.; KHAN, ISMAT U.; CORREIA, CARLOS ROQUE D.. Enantioselective Heck-Matsuda Reactions of Spirocyclopentenyl Hydantoins Directed by Non-Covalent Interactions: Total Synthesis of the (S,S)-VPC01091. ADVANCED SYNTHESIS & CATALYSIS, v. 362, n. 16, . Citações Web of Science: 0. (15/01491-3, 13/07600-3, 17/18207-1, 14/25770-6)

DE OLIVEIRA, MARCELO T.; ALVES, JULIA M. A.; MORAIS, SARA F. DE A.; BRAGA, ATAUALPA A. C.. Prediction of N-15 NMR chemical shifts for nitrogenated aromatic compounds. ARKIVOC, n. 2, p. 113+, . Citações Web of Science: 0. (15/01491-3, 13/07375-0, 13/07600-3, 14/25770-6)

CICOLANI, RENATO S.; DE OLIVEIRA-FILHO, ANTONIO G. S.; BATISTA, ANA PAULA DE L.; DEMETS, GREGOIRE JEAN-FRANCOIS. Formation of the non-classical interhalide anion [I2Cl](-) in methyl-bambus[6]uril cavity. NEW JOURNAL OF CHEMISTRY, v. 44, n. 7, p. 2697-2700, . Citações Web of Science: 0. (17/19595-5, 15/11714-0, 16/12666-1, 17/18238-4)

Publicações acadêmicas

(Referências obtidas automaticamente das Instituições de Ensino e Pesquisa do Estado de São Paulo)

BRAGA, Ataualpa Albert Carmo. Estudos teoricos da sintese da (-) - monatina e de reações de acoplamento-cruzado de Suzuki-Miyaura. Dissertação (Mestrado) -  Instituto de Quimica.  Universidade Estadual de Campinas (UNICAMP).  (98/02026-5

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