Publications | 2015-2011
402. CORMANICH, R. A. ; SANTIAGO, R. T. ; LA PORTA, F. A. ; FREITAS, M. P. ; DA CUNHA, E. F. F. ; RITTNER, R. ; ANDRES, J. ; LONGO, E. ; RAMALHO, T. C. . QUANTUM CHEMICAL TOPOLOGICAL ANALYSIS OF HYDROGEN BONDING IN HX HX AND CH 3 X HX DIMERS (X = BR, CL, F). MOLECULAR SIMULATION (PRINT), V. 41, P. 600-609, 2015. [CrossRef]
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401. BERTOLI, A. C. ; CARVALHO, R. ; FREITAS, M. P. ; RAMALHO, T. C. ; MANCINI, D. T. ; OLIVEIRA, M. C. ; VARENNES, A. ; DIAS, A. . THEORETICAL SPECTROSCOPIC STUDIES AND IDENTIFICATION OF METAL-CITRATE (CD AND PB) COMPLEXES BY ESI-MS IN AQUEOUS SOLUTION. SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (PRINT), V. 137, P. 271-280, 2015. [CrossRef]
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400. BARIGYE, S. J. ; MARRERO-PONCE, Y. ; ZUPAN, J. ; PEREZ-GIMENEZ, F. ; FREITAS, M. P. . STRUCTURAL AND PHYSICOCHEMICAL INTERPRETATION OF GT-STAF INFORMATION THEORY-BASED INDICES. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, V. 88, P. 97-109, 2015. [CrossRef]
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309. DUARTE, M. H. ; BARIGYE, S. J. ; FREITAS, M. P. . EXPLORING MIA-QSAR´S FOR ANTIMALARIAL QUINOLON-4(1H)-IMINES. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, V. 18, P. 208-216, 2015. [CrossRef]
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308. BERTOLI, A. C. ; CARVALHO, R. ; FREITAS, M. P. ; RAMALHO, T. C. ; MANCINI, D. T. ; OLIVEIRA, M. C. ; VARENNES, A. ; DIAS, A. . THEORETICAL AND EXPERIMENTAL INVESTIGATION OF COMPLEX STRUCTURES CITRATE OF ZINC (II). INORGANICA CHIMICA ACTA (TESTO STAMPATO), V. 425, P. 164-168, 2015. [CrossRef]
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307. FREITAS, MIRLAINE R. ; BARIGYE, STEPHEN J. ; FREITAS, MATHEUS P. . COLOURED CHEMICAL IMAGE-BASED MODELS FOR THE PREDICTION OF SOIL SORPTION OF HERBICIDES. RSC ADVANCES: AN INTERNATIONAL JOURNAL TO FURTHER THE CHEMICAL SCIENCES, V. 5, P. 7547-7553, 2015. [CrossRef]
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306. SILLA, J. M. ; FREITAS, M. P. . DFT STUDY OF THE 1JC-F COUPLING CONSTANT IN X-CHF-X FRAGMENTS (X = O AND S). JOURNAL OF FLUORINE CHEMISTRY, V. 172, P. 1-6, 2015. [CrossRef]
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305. BERTOLI, ALEXANDRE C. ; CARVALHO, RUY ; FREITAS, MATHEUS P. ; RAMALHO, TEODORICO C. ; MANCINI, DAIANA T. ; OLIVEIRA, MARIA C. ; DE VARENNES, AMARÍLIS ; DIAS, ANA . STRUCTURAL DETERMINATION OF CU AND FE-CITRATE COMPLEXES: THEORETICAL INVESTIGATION AND ANALYSIS BY ESI-MS. JOURNAL OF INORGANIC BIOCHEMISTRY, V. 144, P. 31-37, 2015. [CrossRef]
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304. GUIMARAES, L. G. L. ; CARDOSO, M. G. ; LUCAS, E. M. F. ; FREITAS, M. P. ; FRANCISCO, W. ; NELSON, D. L. . STRUCTURAL ELUCIDATION OF A NEW SESQUITERPENE ALCOHOL BY COMPARATIVE NMR STUDIES. RECORDS OF NATURAL PRODUCTS, V. 9, P. 201-207, 2015. [CrossRef]
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303. BARIGYE, S. J. ; FREITAS, M. P. . 2D-DISCRETE FOURIER TRANSFORM: GENERALIZATION OF THE MIA-QSAR STRATEGY IN MOLECULAR MODELING. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (PRINT), V. 143, P. 79-84, 2015. [CrossRef]
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302. MOTA, E. G. ; DUARTE, M. H. ; DA CUNHA, E. F. F. ; FREITAS, M. P. . THEORETICAL DESIGN OF NEW INDOLE-3-CARBOXAMIDE DERIVATIVES AS RENIN INHIBITORS. MEDICINAL CHEMISTRY RESEARCH (PRINT), V. 24, P. 3097-3106, 2015. [CrossRef]
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301. REZENDE, F. M. P. ; ANDRADE, L. A. F. ; FREITAS, M. P. . INTRAMOLECULAR INTERACTIONS CONTRIBUTING FOR THE CONFORMATIONAL PREFERENCE OF BIOACTIVE DIPHENHYDRAMINE: MANIFESTATION OF THE GAUCHE EFFECT. JOURNAL OF MOLECULAR STRUCTURE (PRINT), V. 1093, P. 8-12, 2015. [CrossRef]
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300. FREITAS, MIRLAINE R. ; MACEDO, RENATO L. G. ; FREITAS, MATHEUS P. ; NUNES, CLEITON A. ; VENTURIN, NELSON . ENVIRONMENTAL PERCEPTION AS A DIAGNOSTIC PROBE OF ENVIRONMENTAL COMPLEXITY LEVELS. THE JOURNAL OF AGRICULTURAL EDUCATION AND EXTENSION, V. 21, P. 149-158, 2015. [CrossRef]
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299. MOTA, E. G. ; DA CUNHA, E. F. F. ; FREITAS, M. P. . EXPLORING STRUCTURE-BASED DRUG DESIGN FOR THE DEVELOPMENT OF MULTI-TARGET ANTIHYPERTENSIVES. LETTERS IN DRUG DESIGN & DISCOVERY, V. 12, P. 704-710, 2015. [CrossRef]
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298. FREITAS, M. P.. MUDANÇAS CONFORMACIONAIS NO ÁCIDO CARBÔNICO INDUZIDAS POR FLUORETO. REVISTA DE QUÍMICA INDUSTRIAL, V. 747, P. 39-43, 2015. [CrossRef]
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297. BARIGYE, S. J. ; FREITAS, M. P. . IS MOLECULAR ALIGNMENT AN INDISPENSABLE REQUIREMENT IN THE MIA-QSAR METHOD?. JOURNAL OF COMPUTATIONAL CHEMISTRY, V. 36, P. 1748-1755, 2015. [CrossRef]
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296. TOLENTINO, T. A. ; BERTOLI, A. C. ; PIRES, M. S. ; CARVALHO, R. ; LABORY, C. R. G. ; NUNES, J. S. ; BASTOS, A. R. R. ; FREITAS, M. P. . APPLICATIONS IN ENVIRONMENTAL BIOINORGANIC: NUTRITIONAL AND ULTRASTRUCTURAL EVALUATION AND CALCULUS OF THERMODYNAMIC AND STRUCTURAL PROPERTIES OF METAL-OXALATE COMPLEXES. SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (PRINT), V. 150, P. 750-757, 2015. [CrossRef]
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295. ANDRADE, LAIZE A. F. ; SILLA, JOSUÉ M. ; STEPHENS, SUSANNA L ; MARAT, KIRK ; DA CUNHA, ELAINE FF ; RAMALHO, TEODORICO CASTRO ; VAN WIJNGAARDEN, JENNIFER ;FREITAS, MATHEUS PUGGINA DE . CONFORMATIONAL EXPLORATION OF ENFLURANE IN SOLUTION AND IN A BIOLOGICAL ENVIRONMENT. THE JOURNAL OF PHYSICAL CHEMISTRY. A, V. 119, P. 10735-10742, 2015. [CrossRef]
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294. FERNANDES, G. S. ; PEREIRA, M. B. M. ; MARINHO, A. C. B. ; MACHADO, B. ; MOREIRA, A. C. S. ; FREITAS, M. P. ; LANG, K. L. ; ANTUNES, J. E. . IN SILICO PHARMACOKINETICS STUDIES FOR QUINAZOLINES PROPOSED AS EGFR INHIBITORS. OPEN JOURNAL OF MEDICINAL CHEMISTRY, V. 5, P. 106-115, 2015. [CrossRef]
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293. FREITAS, MIRLAINE R. ; MATIAS, STELLA V.B.G. ; MACEDO, RENATO L.G. ; FREITAS, MATHEUS P. ; VENTURIN, NELSON . NONFORMAL ENVIRONMENTAL EDUCATION: A CASE STUDY WITH FARMERS IN A TOWN OF THE SOUTH MINAS GERAIS STATE, BRAZIL. CHINESE JOURNAL OF POPULATION RESOURCES AND ENVIRONMENT, V. 13, P. 324-331, 2015. [CrossRef]
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292. DUARTE, M. H. ; BARIGYE, S. J. ; MOTA, E. G. ; FREITAS, M. P. . COMPUTATIONAL MODELLING OF THE ANTISCHISTOSOMAL ACTIVITY FOR NEOLIGNAN DERIVATIVES BASED ON THE MIA-SAR APPROACH. SAR AND QSAR IN ENVIRONMENTAL RESEARCH (PRINT), V. 26, P. 205-216, 2015. [CrossRef]
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291. NETO, A. M. J. C.;RAMALHO, T. C.. THEORETICAL THERMODYNAMICS STUDY OF POLYAMIDOAMINE DEPOSITED AROUND A NANOTUBE AS MOTOR CONTROLLED BY LIGHT AND UNDER TEMPERATURE EFFECT. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY (PRINT), V. 15, P. 2840-2844, 2015. [CrossRef]
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290. NETO, A. M. J. C.;RAMALHO, T. C.. A MOLECULAR DYNAMICS OF COLD NEUTRAL ATOMS CAPTURED BY CARBON NANOTUBE UNDER ELECTRIC FIELD AND THERMAL EFFECT AS A SELECTIVE ATOMS SENSOR. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY (PRINT), V. 15, P. 3677-3680, 2015. [CrossRef]
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289. CORMANICH, R.;SANTIAGO, R. T.;FREITAS, MATHEUS PUGGINA DE;RAMALHO, TEODORICO CASTRO;LONGO, E.; ANDRES, J. . QUANTUM CHEMICAL TOPOLOGICAL ANALYSIS OF HYDROGEN BONDING IN HX HX AND CH3X HX DIMERS (X = BR, CL, F). MOLECULAR SIMULATION (PRINT), V. 41, P. 600-609, 2015. [CrossRef]
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288. BERTOLI, A. C.;CARVALHO, R.;FREITAS, M. P.;RAMALHO, T. C.;MANCINI, D.T.; OLIVEIRA, M. C. ; VARENNES, A. ; DIAS, A. . THEORETICAL SPECTROSCOPIC STUDIES AND IDENTIFICATION OF METAL-CITRATE (CD AND PB) COMPLEXES BY ESI-MS IN AQUEOUS SOLUTION. SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (PRINT), V. 137, P. 271-280, 2015. [CrossRef]
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287. BERTOLI, ALEXANDRE C. ;CARVALHO, RUY; FREITAS, MATHEUS P. ;RAMALHO, TEODORICO C.;MANCINI, DAIANA T.; OLIVEIRA, MARIA C. ; DE VARENNES, AMARÍLIS ; DIAS, ANA . THEORETICAL AND EXPERIMENTAL INVESTIGATION OF COMPLEX STRUCTURES CITRATE OF ZINC (II). INORGANICA CHIMICA ACTA (TESTO STAMPATO), V. 425, P. 164-168, 2015. [CrossRef]
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286. PORTA, F. L.;RAMOS, P. H.;GUERREIRO, MC;RESENDE, E. C.;RAMALHO, T. C.. FE-DPA AS CATALYST FOR OXIDATION OF ORGANIC CONTAMINANTS: EVIDENCE OF HOMOGENEOUS FENTON PROCESS. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (1950), V. 641, P. 780-785, 2015. [CrossRef]
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285. GIACOPPO, JULIANA O.S.;MANCINI, DAIANA T.;GUIMARÃES, ANA P.;GONÇALVES, ARLAN S.; DA CUNHA, ELAINE F.F. ; FRANÇA, TANOS C.C. ;RAMALHO, TEODORICO C.. MOLECULAR MODELING TOWARD SELECTIVE INHIBITORS OF DIHYDROFOLATE REDUCTASE FROM THE BIOLOGICAL WARFARE AGENT BACILLUS ANTHRACIS. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, V. 91, P. 63-71, 2015. [CrossRef]
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284. GUIMARAES, A. P.;SOUZA, F. R.;OLIVEIRA, A. A.;GONÇALVES, ARLAN S.;DE ALENCASTRO, RB;RAMALHO, T. C.. DESIGN OF INHIBITORS OF THYMIDYLATE KINASE FROM VARIOLA VIRUS AS NEW SELECTIVE DRUGS AGAINST SMALLPOX. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, V. 91, P. 72-90, 2015. [CrossRef]
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283. BERTOLI, ALEXANDRE C. ;CARVALHO, RUY; FREITAS, MATHEUS P. ;RAMALHO, TEODORICO C.;MANCINI, DAIANA T.; OLIVEIRA, MARIA C. ; DE VARENNES, AMARÍLIS ; DIAS, ANA . STRUCTURAL DETERMINATION OF CU AND FE-CITRATE COMPLEXES: THEORETICAL INVESTIGATION AND ANALYSIS BY ESI-MS. JOURNAL OF INORGANIC BIOCHEMISTRY, V. 144, P. 31-37, 2015. [CrossRef]
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282. CORTOPASSI, W.A.;RAMALHO, T. C.;FRAGA NANSSOUR. C.A.; MANGAS, I. ; KUCA, K. ;FRANCA, T. C. C.. BUBONIC PLAGUE: HISTORICAL ASPECTS AND THERAPY. MILITARY MEDICAL SCIENCE LETTERS, V. 84, P. 67-75, 2015. [CrossRef]
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281. GONCALVES, M. A.;PEIXOTO, FERNANDO C.;RAMALHO, T. C.. PROBING THERMAL AND SOLVENT EFFECTS ON HYPERFINE INTERACTIONS AND SPIN RELAXATION RATE OF Δ-FEOOH(100) AND [MNH3BUEA(OH)]2-: TOWARD NEW MRI PROBES. COMPUTATIONAL AND THEORETICAL CHEMISTRY, V. 1069, P. 96-104, 2015. [CrossRef]
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280. GIACOPPO, J. O. S.;FRANCA, T. C. C.; KUCA, K. ;CUNHA, E. F. F.; ABAGYAN, R. ;MANCINI, D.T.;RAMALHO, T. C.. MOLECULAR MODELING AND IN VITRO REACTIVATION STUDY BETWEEN THE OXIME BI-6 AND ACETYLCHOLINESTERASE INHIBITED BY DIFFERENT NERVE AGENTS. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, V. 33, P. 2048-2058, 2015. [CrossRef]
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279. SILVA, T. C.; PIRES, M. S. ;CASTRO, A. A.;CUNHA, EFF;CAETANO, M. S.;RAMALHO, T. C.. MOLECULAR INSIGHT INTO THE INHIBITION MECHANISM OF PLANT AND RAT 4-HYDROXYPHENYLPYRUVATE DIOXYGENASE BY MOLECULAR DOCKING AND DFT CALCULATIONS. MEDICINAL CHEMISTRY RESEARCH (PRINT), V. 24, P. 3958-3971, 2015. [CrossRef]
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278. MANCINI, DAIANA T.; SEN, KAKALI ; BARBATTI, MARIO ; THIEL, WALTER ;RAMALHO, TEODORICO C.. EXCITED-STATE PROTON TRANSFER CAN TUNE THE COLOR OF PROTEIN FLUORESCENT MARKERS. CHEMPHYSCHEM (PRINT), V. 16, P. 344-3449, 2015. [CrossRef]
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277. DOLEZAL, R. ;RAMALHO, T. C.;FRANCA, T. C. C.; KUCA, K. . PARALLEL FLEXIBLE MOLECULAR DOCKING IN COMPUTATIONAL CHEMISTRY ON HIGH PERFORMANCE COMPUTING CLUSTERS. LECTURE NOTES IN COMPUTER SCIENCE, V. 9330, P. 418-427, 2015. [CrossRef]
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276. ANDRADE, L.;SILLA, J. M.; STEPHENS, S. ; MARAT, K. ;CUNHA, EFF;RAMALHO, T. C.; WIJNGAARDEN, J. V. ;FREITAS, M. P.. CONFORMATIONAL EXPLORATION OF ENFLURANE IN SOLUTION AND IN A BIOLOGICAL ENVIRONMENT. THE JOURNAL OF PHYSICAL CHEMISTRY. A, V. 119, P. 10735-10742, 2015. [CrossRef]
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275. ROCHA, E. P.;LACERDA, L. C. T.;GONCALVES, M. A.; PIRES, M. S. ;SILVA, T. C.; RODDRIGUES, H. A. ;RAMALHO, T. C.. PLANEJAMENTO FATORIAL PARA A INVESTIGAÇÃO DAS PROPRIEDADES ESPECTROSCÓPICAS, EFEITOS RELATIVÍSTICOS E DE SOLVATAÇÃO DE DERIVADOS HALOGENADOS DA 2-AMINO-1,4-NAFTOQUINONA. REVISTA PROCESSOS QUÍMICOS, V. 9, P. 81-87, 2015. [CrossRef]
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274. CLADAS, G. B. ;RAMALHO, T. C.;DA CUNHA, ELAINE F. F.. APPLICATION OF 4D-QSAR STUDIES TO A SERIES OF BENZOTHIOPHENE ANALOGS. JOURNAL OF MOLECULAR MODELING , V. 20, P. 2420-2428, 2014. [CrossRef]
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273. RESENDE, J. E.;GONCALVES, M. A.;OLIVEIRA, L. C. A.;CUNHA, E. F. F.;RAMALHO, T. C.. USE OF ETHYLENEDIAMINETETRAACETIC ACID AS A SCAVENGER FOR CHROMIUM FROM ?WET BLUE? LEATHER WASTE: THERMODYNAMIC AND KINETICS PARAMETERS. E-J CHEM, V. 2014, P. 754526, 2014. [CrossRef]
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272. MATOS, K.S.;DA CUNHA, ELAINE F. F.; ABAGYAN, R. ;RAMALHO, T. C.. COMPUTATIONAL EVIDENCE FOR THE REACTIVATION PROCESS OF HUMAN ACETYLCHOLINESTERASE INHIBITED BY CARBAMATES. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, V. 17, P. 554-564, 2014. [CrossRef]
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271. BERTOLI, A. C. ; CARVALHO, R. ; FREITAS, M. P. ; RAMALHO, T. C. ; MANCINI, D. T. ; OLIVEIRA, M. C. ; VARENNES, A. ; DIAS, A. . THEORETICAL SPECTROSCOPIC STUDIES AND IDENTIFICATION OF METAL-CITRATE (CD AND PB) COMPLEXES BY ESI-MS IN AQUEOUS SOLUTION. SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (PRINT), V. 137, P. 271-280, 2015. [CrossRef]
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270. FREITAS, M. R. ; MATIAS, S. V. B. G. ; MACEDO, R. L. G.; FREITAS, M. P. ; VENTURIN, N. . THREE-PARAMETER MODELING OF THE SOIL SORPTION OF ACETANILIDE AND TRIAZINE HERBICIDE DERIVATIVES. BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY, V. 92, P. 143-147, 2014. [CrossRef]
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269. SILLA, JOSUÉ M. ; SILVA, WESLLEY G. D. P. ; CORMANICH, RODRIGO A. ; RITTNER, ROBERTO ; TORMENA, CLÁUDIO F. ; FREITAS, MATHEUS P. . GAUCHE PREFERENCE OF Β-FLUOROALKYL AMMONIUM SALTS. THE JOURNAL OF PHYSICAL CHEMISTRY A, V. 118, P. 140103144855006-507, 2014. [CrossRef]
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268. SILLA, J. M. ; DUARTE, C. J.; CORMANICH, R. A. ; RITTNER, R. ; FREITAS, M. P. . CONFORMATIONAL ANALYSIS OF 2,2-DIFLUOROETHYLAMINE HYDROCHLORIDE: DOUBLE GAUCHE EFFECT. BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY, V. 10, P. 877-882, 2014. [CrossRef]
267.GUIMARAES, M. C. ; MOTA, E. G. ; SILVA, D. G. ; FREITAS, M. P. . AUG-MIA-QSPR MODELLING OF THE TOXICITIES OF ANILINES AND PHENOLS TO VIBRIO FISCHERI AND PSEUDOKIRCHERIELLA SUBCAPITATA. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (PRINT), V. 134, P. 53-57, 2014. [CrossRef]
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266. SCHUQUEL, I. T. A. ; DUCATI, L. C. ; TORMENA, C. F. ; FREITAS, M. P. ; KOWALEWSKI, D. G. ; RITTNER, R.. 13C NMR: NJCH AND 1JCC SCALAR SPIN-SPIN COUPLING CONSTANTS (SSCCS) FOR SOME 3-MONOSUBSTITUTED 2-METHYLPROPENES. JOURNAL OF MOLECULAR STRUCTURE (PRINT), V. 1068, P. 170-175, 2014. [CrossRef]
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265. SILLA, J. M. ; FREITAS, M. P. . POLAR AND STEREOELECTRONIC EFFECTS ON THE STRUCTURAL AND SPECTROSCOPIC PROPERTIES OF HALOMETHANOLS. COMPUTATIONAL AND THEORETICAL CHEMISTRY, V. 1037, P. 49-52, 2014. [CrossRef]
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264. ANDRADE, L. A. F. ; SILLA, JOSUÉ M ; FREITAS, M. P. . THE GAUCHE EFFECT IS GOVERNED BY INTERNAL HYDROGEN BOND IN 2-AMINO-2-METHYL-PROPANOL. JOURNAL OF MOLECULAR STRUCTURE (PRINT), V. 1072, P. 203-207, 2014. [CrossRef]
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263. SILLA, J. M. ; FREITAS, M. P. ; CORMANICH, R. A. ; RITTNER, R. . THE REVERSE FLUORINE PERLIN-LIKE EFFECT AND RELATED STEREOELECTRONIC INTERACTIONS. JOURNAL OF ORGANIC CHEMISTRY, V. 79, P. 6385-6388, 2014. [CrossRef]
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262. SILLA, JOSUÉ M. ; CORMANICH, RODRIGO A. ; RITTNER, ROBERTO ; FREITAS, MATHEUS P. . DOES INTRAMOLECULAR HYDROGEN BOND PLAY A KEY ROLE IN THE STEREOCHEMISTRY OF Α- AND Β-D-GLUCOSE?. CARBOHYDRATE RESEARCH (CHICAGO, ILL.. PRINT), V. 396, P. 9-13, 2014. [CrossRef]
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261. SILVA, T. F. B. ; ANDRADE, L. A. F. ; SILLA, J. M.; DUARTE, C. J. ; RITTNER, R. ; FREITAS, M. P. . ENDOCYCLIC OXYGEN IN 3-FLUORODIHYDRO-2H-PYRAN-4(3H)-ONE THAT DOES NOT INDUCE THE GAUCHE EFFECT. THE JOURNAL OF PHYSICAL CHEMISTRY. A, V. 118, P. 6266-6271, 2014. [CrossRef]
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260. CORMANICH, RODRIGO A, ; RITTNER, ROBERTO ; FREITAS, MATHEUS PUGGINA ; BUHL, MICHAEL . THE SEEMING LACK OF CF...HO INTRAMOLECULAR HYDROGEN BONDS IN LINEAR ALIPHATIC FLUOROALCOHOLS IN SOLUTION. PCCP. PHYSICAL CHEMISTRY CHEMICAL PHYSICS (PRINT), V. 16, P. 19212-19217, 2014. [CrossRef]
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259. SANTOS, L. A. ; DA CUNHA, E. F. F. ; FREITAS, M. P. ; RAMALHO, T. C. . HYDROPHOBIC NONCOVALENT INTERACTIONS OF INOSINE-PHENYLALANINE: A THEORETICAL MODEL FOR INVESTIGATING THE MOLECULAR RECOGNITION OF NUCLEOBASES. THE JOURNAL OF PHYSICAL CHEMISTRY. A, V. 118, P. 5808-5817, 2014. [CrossRef]
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258. FREITAS, M. R. ; FREITAS, M. P. ; MACEDO, R. L. G. . AUG-MIA-QSPR MODELING OF THE SOIL SORPTION OF CARBOXYLIC ACID HERBICIDES. BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY, V. 93, P. 489-492, 2014. [CrossRef]
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257. CARVALHO, L. B. ; MAGRIOTIS, Z. ; RAMALHO, T. C. ; PINTO, L. M. A. . CYCLODEXTRIN/SILICA HYBRID ADSORBENT FOR REMOVAL OF METHYLENE BLUE IN AQUEOUS MEDIA. JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (PRINT), V. 78, P. 77-87, 2014. [CrossRef]
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256. GONCALVES, A. S. ; FRANÇA TCC ; CAETANO, M. S.; RAMALHO, T. C. . REACTIVATION STEPS BY 2-PAM OF TABUN-INHIBITED HUMAN ACETYLCHOLINESTERASE: REDUCING THE COMPUTATIONAL COST IN HYBRID QM/MM METHODS. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, V. 32, P. 301-307, 2014. [CrossRef]
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255. SANTOS, E. C. ; NETO, A. M. J. C. ; G. NETO, A. F. ; BORGES, R. S. ; SANTOS, A. J. G.; RAMALHO, T. C. . FLAGELLA INTERACTING WITH A CARBON NANOWIRE WITH THE VARIATION OF TIME AND INITIAL TEMPERATURE. JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY (PRINT), V. 14, P. 4590-4594, 2014. [CrossRef]
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254. ROCHA, M. V. ; DE CARVALHO, H.W.P.; SIMOES, G. ; LACERDA, L. C. T. ; DE SOUZA, GGB ; RAMALHO, T. C. . IONIC DESORPTION IN PMMA- FE3O4 HYBRID MATERIALS INDUCED BY FAST ELECTRONS: AN EXPERIMENTAL AND THEORETICAL INVESTIGATION. SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (PRINT), V. 117, P. 276-283, 2014. [CrossRef]
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253. SILVA, D. R. ; RAMALHO, T. C. ; DA CUNHA, ELAINE F. F.. 4D-QSAR MODEL FOR COMPOUNDS WITH BINDING AFFINITY TOWARDS DOPAMINE D 2 RECEPTORS. LETTERS IN DRUG DESIGN & DISCOVERY, V. 11, P. 649-664, 2014. [CrossRef]
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252. MANCINI, D.T. ; SOUZA, E. F. ; CAETANO, M. S. ; RAMALHO, T. C. . TC NMR AS A PROMISING TECHNIQUE FOR STRUCTURAL INVESTIGATION OF BIOMOLECULES: THEORETICAL STUDIES ON THE SOLVENT AND THERMAL EFFECTS OF PHENYLBENZOTHIAZOLE COMPLEX. MAGNETIC RESONANCE IN CHEMISTRY, V. 52, P. 129-137, 2014. [CrossRef]
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251. PORTA, F. L. ; GIACOPPO, J. O. S. ; RAMALHO, T. C. . SYNTHESIS AND CHARACTERIZATION OF THE NEW ADSORBENT MATERIAL PRODUCED FROM WASTE TIRES FOR THE REMOVAL OF CONTAMINANTS IN AQUEOUS SOLUTION. REVISTA VIRTUAL DE QUÍMICA, V. 6, P. 363-373, 2014. [CrossRef]
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250. PORTA, F. L. ; RAMOS, P. H. ; RESENDE, E. C. ; GUERREIRO, MC ; GIACOPPO, J. O. S. ; RAMALHO, T. C. ; SAMBRANO, J. R.; ANDRES, J. ; LONGO, E. . STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF FE (III) COMPLEX WITH PYRIDINE-2,6-DICARBOXYLIC ACID: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY. INORGANICA CHIMICA ACTA (TESTO STAMPATO), V. 416, P. 200-206, 2014. [CrossRef]
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249. SOUZA, EUGÊNIO F. ; NUNES, C. A. C. ; DE ALENCASTRO, RB ; RAMALHO, T. C. . ADSORPTION AND DESULFURIZATION REACTION MECHANISM OF THIOPHENE AND ITS HYDROGENATED DERIVATIVES OVER NBC(001) AND NBN(001): AN AB-INITIO DFT STUDY. CATALYSIS SCIENCE & TECHNOLOGY, V. 4, P. 2550-2563, 2014. [CrossRef]
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248. GIACOPPO, J. O. S. ; KUCA, K. ; FRANÇA TCC ; CUNHA, EFF ; RAMALHO, TEODORICO C. . CHEMICAL WARFARE: PERSPECTIVES ON REACTIVATING THE ENZYME ACETYLCHOLINESTERASE INHIBITED BY ORGANOPHOSPHATES. REVISTA VIRTUAL DE QUÍMICA, V. 6, P. 653-670, 2014. [CrossRef]
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247. ASSIS, T. M. ; MANCINI, D.T. ; RAMALHO, T. C. ; CUNHA, EFF . IN SILICO STUDY OF LEISHMANIA DONOVANI A- TUBULIN AND INHIBITORS. E-J CHEM, V. 2014, P. 1-8, 2014. [CrossRef]
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246. SANTOS, L.A. ; FREITAS MP ; CUNHA, EFF ; RAMALHO, T. C. . HYDROPHOBIC NON-COVALENT INTERACTIONS OF INOSINE-PHENYLALANINE: A THEORETICAL MODEL FOR INVESTIGATING THE MOLECULAR RECOGNITION OF NUCLEOBASES. THE JOURNAL OF PHYSICAL CHEMISTRY. A, V. 118, P. 5808-5817, 2014. [CrossRef]
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245. CASTILHO, R. ; RAMALHO, T. C. ; NUNEZ, C.V.; COUTINHO, L.H. ; PILLING, S. ; DE SOUZA, GGB . SINGLE AND DOUBLE IONIZATION OF THE CAM PHOR MOLECULE EXCITED AROUND THE C 1S EDGE. RCM. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, V. 28, P. 1769-1776, 2014. [CrossRef]
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244. GONCALVES, M. A.; CUNHA, EFF ; PEIXOTO, FERNANDO C. ; RAMALHO, T. C. . DYNAMICS, NMR PARAMETERS AND HYPERFINE COUPLING CONSTANTS OF THE FE3O4(100)-WATER INTERFACE: IMPLICATIONS FOR MRI PROBES. CHEMICAL PHYSICS LETTERS (PRINT), V. 609, P. 88-92, 2014. [CrossRef]
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243. JOSA, D. ; SANTOS, L.A. ; GONZALEZ-VELOSO, I. ; RODRIGUEZ-OTERO, J. ; CABALEIRO-LAGO, E. M. ; RAMALHO, T. C. . RING-ANNELATED CORANNULENES AS FULLERENE RECEPTORS. A DFT-D STUDY. RSC ADVANCES: AN INTERNATIONAL JOURNAL TO FURTHER THE CHEMICAL SCIENCES, V. 4, P. 19826-29833, 2014. [CrossRef]
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242. GUIMARAES, A. P. ; RAMALHO, T. C. ; FRANÇA TCC . PREVENTING THE RETURN OF SMALLPOX: MOLECULAR MODELING STUDIES ON THYMIDYLATE KINASE FROM VARIOLA VIRUS. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, V. 32, P. 1601-1612, 2014. [CrossRef]
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241. FREITAS, L. B. O. ; BORGATI, T. F.; FREITAS, R. P. ; RUIZ, A. L. ; MARCHETTI, G. M. ; CARVALHO, J. E. ; CUNHA, E. F. F. ; RAMALHO, T. C. ; ALVES, R. B.. SYNTHESIS AND ANTIPROLIFERATIVE ACTIVITY OF 8-HYDROXYQUINOLINE DERIVATIVES CONTAINING A 1,2,3-TRIAZOLE MOIETY. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, V. 84, P. 595-604, 2014. [CrossRef]
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240. CAETANO, M. S. ; FREITAS MP ; DA CUNHA, ELAINE F. F. ; RAMALHO, T. C. . CONSTRUCTION AND ASSESSMENT OF REACTION MODELS OF CLASS I EPSP SYNTHASE - PART II: INVESTIGATION OF THE EPSP KETAL. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, V. 31, P. 393-402, 2013. [CrossRef]
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239. ROCHA, M. V. ; RAMALHO, T. C. ; CAETANO, M. S. ; DA CUNHA, ELAINE F. F.. CONSTRUCTION AND ASSESSMENT OF AN ORGANOTIN COMPOUND - F1FO-ATP SYNTHASE REACTION MODEL: MOLECULAR DOCKING AND QUANTUM CALCULATIONS. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, V. 31, P. 1175-1181, 2013. [CrossRef]
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238. CUNHA, EFF ; MATOS, K.S. ; RAMALHO, T. C. . QSAR AND DOCKING STUDIES OF HCV NS3 SERINE PROTEASE INHIBITORS. MEDICINAL CHEMISTRY (HILVERSUM), V. 9, P. 774-805, 2013. [CrossRef]
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237. FRANÇA TCC ; GUIMARAES, A. P. ; CORTOPASSI, W.A. ; OLIVEIRA, A. A. ; RAMALHO, T. C. . APPLICATIONS OF DOCKING AND MOLECULAR DYNAMIC STUDIES ON THE SEARCH FOR NEW DRUGS AGAINST THE BIOLOGICAL WARFARE AGENTS BACILLUS ANTHRACIS AND YERSINIA PESTIS. CURRENT COMPUTER-AIDED DRUG DESIGN, V. 9, P. 507-517, 2013. [CrossRef]
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236. DE CARVALHO, H.W.P. ; HAMMER, P. ; RAMALHO, T. C. . TIO2-CU PHOTOCATALYSTS: A STUDY ON THE LONG AND SHORT RANGE CHEMICAL ENVIRONMENT OF THE DOPANT. JOURNAL OF MATERIALS SCIENCE, V. 48, P. 3904-3912, 2013. [CrossRef]
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235. RAMALHO, T. C. ; SANTOS, L.A.; CUNHA, ELAINE F. F. . THERMODYNAMIC FRAMEWORK OF HYDROPHOBIC/ELECTROSTATIC INTERACTIONS THAT CAN DRIVE PROTEIN FOLDING. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, V. 31, P. 955-1000, 2013. [CrossRef]
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234. CAETANO, M. S. ; RAMALHO, T. C. ; GONCALVES, A. S. ; CUNHA, EFF . BONDING, STRUCTURE AND STABILITY OF [(NA)N(PHE)M]+N CLUSTERS: SOME SURPRISING RESULTS FROM AN EXPERIMENTAL AND THEORETICAL INVESTIGATION IN GAS PHASE. E-J CHEM, V. 2013, P. 1-8, 2013. [CrossRef]
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233. SILVA, L. G. ; NETO, A. M. J. C. ; GAFFO, L. ; BORGES, R. S. ; RAMALHO, T. C. ; MACHADO, N. T.. MOLECULAR DYNAMICS OF FILM FORMATION OF METAL TETRASULFONATED PHTHALOCYANINE AND POLY AMIDOAMINE DENDRIMERS. JOURNAL OF NANOMATERIALS (PRINT), V. 2013, P. 1-7, 2013. [CrossRef]
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232. ALMEIDA, K. J. ; RAMALHO, T. C. ; NETO, J. L. ; SANTIAGO, R. T. ; FELICISSIMO, V. C. ; DUARTE, H.A. . METHANE DEHYDROGENATION BY NIOBIUM IONS: A FIRST-PRINCIPLES STUDY OF THE GAS-PHASE CATALYTIC REACTIONS. ORGANOMETALLICS, V. 32, P. 989-999, 2013. [CrossRef]
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231. ASSIS, L. C. ; GARCIA-SANTOS, L. ; RAMALHO, T. C. ; DA CUNHA, ELAINE F. F.. INTERACTIONS OF PYRIMIDINE DERIVATIVES WITH DIHYDROFOLATE REDUCTASE AND THYMIDYLATE SYNTHASE: DIRECTIONS TOWARD COMBATING TOXOPLASMOSIS. CURRENT BIOACTIVE COMPOUNDS, V. 9, P. 153-166, 2013. [CrossRef]
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230. LOURENC, T. C. ; COELHO, M. F. C.; RAMALHO, T. C. ; SPOEL, D. V. D. ; COSTA, L.T.. INSIGHTS ON THE SOLUBILITY OF CO2 IN 1-ETHYL-3-METHYLIMIDAZOLIUM BIS(TRIFLUORO)SULPHONYLIMIDE FROM THE MICROSCOPIC POINT OF VIEW. ENVIRONMENTAL SCIENCE & TECHNOLOGY, V. 47, P. 7421-7429, 2013. [CrossRef]
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229. DA CUNHA, ELAINE F. F. ; RESENDE, J. E. ; FRANÇA TCC ; GONCALVES, M. A. ; SOUZA, F. R.; GARCIA-SANTOS, L. ; RAMALHO, T. C. . MOLECULAR MODELING STUDIES OF PIPERIDINE DERIVATIVES AS NEW ACETYLCHOLINESTERASE INHIBITORS AGAINST NEURODEGENERATIVE DISEASES. E-J CHEM, V. 2013, P. 1-7, 2013. [CrossRef]
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228. MAGRIOTIS, ZUY MARIA ; SALES, PRISCILA FERREIRA DE ; RAMALHO, TEODORICO CASTRO ; JULIACI ROCHA, MARCUS VINICIUS ; LEAL, PAULO VITOR BRANDÃO . STUDY OF THE INFLUENCE OF PH AND OF THE INTERACTIONS INVOLVED IN ETHERAMINE REMOVAL IN KAOLINITE: INSIGHTS ABOUT ADSORPTION MECHANISM. JOURNAL OF PHYSICAL CHEMISTRY. C. (ONLINE), V. 117, P. 21788-21794, 2013. [CrossRef]
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227. GONÇALVES, KARLA M.S. ; GARCIA, DANIELLE R ; RAMALHO, TEODORICO CASTRO ; FIGUEROA-VILLAR, JOSÉ DANIEL ; FREITAS, MATHEUS PUGGINA DE . CONFORMATIONAL ANALYSIS OF 1-CHLORO- AND 1-BROMO-2-PROPANOL. THE JOURNAL OF PHYSICAL CHEMISTRY. A, V. 117, P. 10980-10984, 2013. [CrossRef]
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226. SOUZA, EUGÊNIO F. ; TEXEIRA, V. ; RAMALHO, T. C. ; DE ALENCASTRO, RB ; GIL, R. S.. A COMBINED EXPERIMENTAL AND THEORETICAL STUDY ON THE FORMATION OF CRYSTALLINE VANADIUM NITRIDE (VN) IN LOW TEMPERATURE THROUGH A FULLY SOLID-STATE SYNTHESIS ROUTE. JOURNAL OF PHYSICAL CHEMISTRY. C, V. 117, P. 25659-25668, 2013. [CrossRef]
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225. MATOS, K.S. ; CUNHA, EFF ; ABAGYAN, R. ; RAMALHO, T. C. . COMPUTATIONAL EVIDENCE FOR THE REACTIVATION PROCESS OF HUMAN ACETYLCHOLINESTERASE INHIBITED BY CARBAMATES. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, V. 17, P. 554-564, 2013. [CrossRef]
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224. FREITAS, MATHEUS PUGGINA ; DE CASTRO RAMALHO, T. . EMPLOYING CONFORMATIONAL ANALYSIS IN THE MOLECULAR MODELING OF AGROCHEMICALS: INSIGHTS ON QSAR PARAMETERS OF 2,4-D. CIÊNCIA E AGROTECNOLOGIA (UFLA), V. 37, P. 485-494, 2013. [CrossRef]
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223. CANNATA, M. G. ; FREITAS, M. P. ; CARVALHO, R. ; BERTOLI, A. C. ; AUGUSTO, A. S. ; BASTOS, A. R. R. ; CARVALHO, J. G. . EFFECTS OF CADMIUM AND LEAD ON PLANT GROWTH AND CONTENT OF HEAVY METALS IN ARUGULA CULTIVATED IN NUTRITIVE SOLUTION. COMMUNICATIONS IN SOIL SCIENCE AND PLANT ANALYSIS, V. 44, P. 952-961, 2013. [CrossRef]
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222. CANNATA, M. G. ; FREITAS, M. P. ; CARVALHO, R. ; BERTOLI, A. C. ; AUGUSTO, A. S. ; CARVALHO, J. G. . EFFECTS OF LEAD ON THE CONTENT, ACCUMULATION, AND TRANSLOCATION OF NUTRIENTS IN BEAN PLANT CULTIVATED IN NUTRITIVE SOLUTION. COMMUNICATIONS IN SOIL SCIENCE AND PLANT ANALYSIS, V. 44, P. 939-951, 2013. [CrossRef]
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221. NUNES, CLEITON A. ; FREITAS, MATHEUS P. . INTRODUCING NEW DIMENSIONS IN MIA-QSAR: A CASE FOR CHEMOKINE RECEPTOR INHIBITORS. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, V. 62, P. 297-300, 2013. [CrossRef]
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220. SILLA, J. M. ; CORMANICH, R. A. ; RITTNER, R. ; FREITAS, M. P. . CONFORMATIONAL ANALYSIS AND INTRAMOLECULAR INTERACTIONS IN AMINOFLUOROBENZOIC ACIDS. THE JOURNAL OF PHYSICAL CHEMISTRY. A, V. 117, P. 1659-1664, 2013. [CrossRef]
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219. FREITAS, M. P. . THE ANOMERIC EFFECT ON THE BASIS OF NATURAL BOND ORBITAL ANALYSIS. ORGANIC & BIOMOLECULAR CHEMISTRY, V. 11, P. 2885-2890, 2013. [CrossRef]
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218. SILLA, JOSUÉ M ; CORMANICH, RODRIGO A ; RITTNER, ROBERTO ; FREITAS, MATHEUS P . CONFORMATIONAL ANALYSIS AND INTRAMOLECULAR INTERACTIONS IN MONOSUBSTITUTED PHENYLBORANES AND PHENYLBORONIC ACIDS. BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY, V. 9, P. 1127-1134, 2013. [CrossRef]
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217. NUNES, CLEITON A. ; FREITAS, MATHEUS P. . AUG-MIA-QSPR STUDY OF GUANIDINE DERIVATIVE SWEETENERS. EUROPEAN FOOD RESEARCH & TECHNOLOGY (PRINT), V. 237, P. 565-570, 2013. [CrossRef]
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216. NUNES, C. A. ; FREITAS, M. P. . AUG-MIA-QSAR MODELING OF ANTIMICROBIAL ACTIVITIES AND DESIGN OF MULTI-TARGET ANILIDE DERIVATIVES. JOURNAL OF MICROBIOLOGICAL METHODS, V. 94, P. 217-220, 2013. [CrossRef]
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215. ANDRADE, L. A. F. ; SILLA, J. M. ; DUARTE, C. J. ; RITTNER, R. ; FREITAS, M. P. . THE PREFERRED ALL-GAUCHE CONFORMATIONS IN 3-FLUORO-1,2-PROPANEDIOL. ORGANIC & BIOMOLECULAR CHEMISTRY, V. 11, P. 6766-6771, 2013. [CrossRef]
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214. FREITAS, M. R. ; MATIAS, S. V. B. G. ; MACEDO, R. L. G.; FREITAS, M. P. ; VENTURIN, N. . AUGMENTED MULTIVARIATE IMAGE ANALYSIS APPLIED TO QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING OF THE PHYTOTOXICITIES OF BENZOXAZINONE HERBICIDES AND RELATED COMPOUNDS ON PROBLEMATIC WEEDS. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, P. 130826152918009, 2013. [CrossRef]
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213. SILLA, JOSUÉ M. ; DUARTE, CLAUDIMAR J ; RITTNER, ROBERTO ; DE FREITAS, MATHEUS . CONFORMATIONAL ANALYSIS OF 6-FLUOROSALICYLIC ACID. RSC ADVANCES: AN INTERNATIONAL JOURNAL TO FURTHER THE CHEMICAL SCIENCES, V. 3, P. 25765-25768, 2013. [CrossRef]
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212. CANNATA, M. G. ; BERTOLI, A. C. ; CARVALHO, R. ; BASTOS, A. R. R. ; FREITAS, M. P. ; AUGUSTO, A. S. ; VARENNES, A. . TOXIC METALS IN RAPHANUS SATIVUS: ASSESSING THE LEVELS OF CADMIUM AND LEAD IN PLANTS AND DAMAGE TO PRODUCTION. REVISTA DE CIÊNCIAS AGRÁRIAS (LISBOA), V. 36, P. 426-434, 2013. [CrossRef]
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211. CANNATA, MARCELE G. ; BERTOLI, ALEXANDRE C. ; CARVALHO, RUY ; BASTOS, ANA ROSA R. ; FREITAS, MATHEUS P. ; AUGUSTO, AMANDA S. . EFFECT OF CADMIUM ON THE CONTENT, ACCUMULATION AND TRANSLOCATION OF NUTRIENTS IN BEAN PLANT CULTIVATED IN NUTRITIVE SOLUTION. COMMUNICATIONS IN SOIL SCIENCE AND PLANT ANALYSIS, V. 45, P. 131104130024004-235, 2013. [CrossRef]
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210. GUIMARÃES, MARIA C. ; SILVA, DANIEL G. ; MOTA, ESTELLA G. ; CUNHA, ELAINE F. F. ; FREITAS, MATHEUS P. . COMPUTER-ASSISTED DESIGN OF DUAL-TARGET ANTI-HIV-1 COMPOUNDS. MEDICINAL CHEMISTRY RESEARCH (PRINT), V. 23, P. 1548-1558, 2013. [CrossRef]
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209. DA MOTA, ESTELLA G. ; SILVA, DANIEL G. ; GUIMARÃES, MARIA C. ; DA CUNHA, ELAINE F.F. ; FREITAS, MATHEUS P. . COMPUTER-ASSISTED DESIGN OF NOVEL 1,4-DIHYDROPYRIDINE CALCIUM CHANNEL BLOCKERS. MOLECULAR SIMULATION (PRINT), V. 40, P. 1-7, 2013. [CrossRef]
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208. MOREIRA, M. A. ; CORMANICH, R. A. ; REZENDE, F. M. P. ; SILLA, J. M. ; TORMENA, C. F.; RITTNER, R. ; FREITAS, M. P. . THEORETICAL AND INFRARED STUDIES ON THE CONFORMATIONS OF MONOFLUOROPHENOLS. JOURNAL OF MOLECULAR STRUCTURE (PRINT), V. 1009, P. 11-15, 2012. [CrossRef]
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207. FREITAS, M. P. ; BUHL, M. ; O'HAGAN, D. . 1,2-DIFLUOROETHANE: THE ANGULAR DEPENDANCE ON 1JCF COUPLING CONSTANTS IS INDEPENDENT OF HYPERCONJUGATION. CHEMICAL COMMUNICATIONS (LONDON. 1996. PRINT), V. 48, P. 2433-2435, 2012. [CrossRef]
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206. FONSECA, T. A. O. ; FREITAS, M. P. ; CORMANICH, R. A.; RAMALHO, T. C. ; TORMENA, C. F. ; RITTNER, R. . COMPUTATIONAL EVIDENCE FOR INTRAMOLECULAR HYDROGEN BONDING AND NON-BONDING X∙∙∙O INTERACTIONS IN 2 -HALOFLAVONOLS. BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY, V. 8, P. 112-117, 2012. [CrossRef]
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205. FREITAS, M. P. ; BUHL, M. ; O'HAGAN, D. ; CORMANICH, R. A. ; TORMENA, C. F. . STEREOELECTRONIC INTERACTIONS AND THE ONE-BOND C-F COUPLING CONSTANT IN SEVOFLURANE. THE JOURNAL OF PHYSICAL CHEMISTRY. A, V. 116, P. 1677-1682, 2012. [CrossRef]
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204. CORMANICH, R. A. ; FREITAS, M. P. ; TORMENA, C. F. ; RITTNER, R. . F...HO INTRAMOLECULAR HYDROGEN BOND FORMING FIVE-MEMBERED RINGS HARDLY APPEARS IN MONOCYCLIC ORGANOFLUORINE COMPOUNDS. RSC ADVANCES: AN INTERNATIONAL JOURNAL TO FURTHER THE CHEMICAL SCIENCES, V. 2, P. 4169-4174, 2012. [CrossRef]
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203. DEEB, OMAR ; ALFALAH, S. ; FREITAS, M. P. ; DA CUNHA, E. F. F.; RAMALHO, T. C. . EXPLORING MIA-QSARS FOR FARNESYLTRANSFERASE INHIBITORY EFFECT OF ANTIMALARIAL COMPOUNDS REFINED BY DOCKING SIMULATIONS. JOURNAL OF BIOPHYSICAL CHEMISTRY, V. 03, P. 58-71, 2012. [CrossRef]
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202. CORMANICH, R. A. ; NUNES, C. A.; FREITAS, M. P. . DESENHOS DE ESTRUTURAS QUÍMICAS CORRELACIONAM-SE COM PROPRIEDADES BIOLÓGICAS: MIA-QSAR. QUÍMICA NOVA (IMPRESSO), V. 35, P. 1157-1163, 2012. [CrossRef]
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201. DEEB, O. ; DA CUNHA, E. F. F.; CORMANICH, R. A. ; RAMALHO, T. C. ; FREITAS, M. P. . COMPUTER-ASSISTED ASSESSMENT OF POTENTIALLY USEFUL NON-PEPTIDE HIV-1 PROTEASE INHIBITORS. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (PRINT), V. 116, P. 123-127, 2012. [CrossRef]
200. FREITAS, M. P. ; BUHL, M. . DENSITY FUNCTIONAL STUDY OF THE ONE-BOND C-F COUPLING CONSTANT IN A-FLUOROCARBONYL AND A-FLUOROSULFONYL COMPOUNDS. JOURNAL OF FLUORINE CHEMISTRY, V. 140, P. 82-87, 2012. [CrossRef]
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199. FONSECA, TÂNIA A. O. ; RAMALHO, TEODORICO C. ; FREITAS, M. P. . F HO INTRAMOLECULAR HYDROGEN BOND AS THE MAIN TRANSMISSION MECHANISM FOR 1HJF,H(O) COUPLING CONSTANT IN 2 -FLUOROFLAVONOL. MAGNETIC RESONANCE IN CHEMISTRY, V. 50, P. 551-556, 2012. [CrossRef]
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198. SILVA, D. G. ; FREITAS, M. P. . MIA-QSAR MODELING OF THE ANTI-HIV-1 PROTEASE ACTIVITIES AND CYTOTOXICITIES OF RITONAVIR ANALOGUES. CURRENT DRUG SAFETY, V. 7, P. 269-281, 2012. [CrossRef]
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197. REZENDE, F. M. P. ; MOREIRA, M. A. ; CORMANICH, R. A. ; FREITAS, M. P. . CONFORMATIONAL ANALYSIS, STEREOELECTRONIC INTERACTIONS AND NMR PROPERTIES OF 2-FLUOROBICYCLO[2.2.1]HEPTAN-7-OLS. BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY, V. 8, P. 1227-1232, 2012. [CrossRef]
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196. SILLA, J. M. ; FREITAS, M. P. . THEORETICAL INVESTIGATION OF THE SUBSTITUENT EFFECTS IN THE CONFORMATIONAL ISOMERISM OF BROMOALKOXYCYCLOHEXANES. COMPUT THEOR CHEM, V. 999, P. 89-92, 2012. [CrossRef]
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195. FREITAS, M. P. . SIMULTANEOUS GAUCHE AND ANOMERIC EFFECTS IN ALPHA-SUBSTITUTED SULFOXIDES. JOURNAL OF ORGANIC CHEMISTRY, V. 77, P. 7607-7611, 2012. [CrossRef]
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194. BITENCOURT, MICHELLE ; FREITAS, MATHEUS P. ; RITTNER, ROBERTO . THE MIA-QSAR METHOD FOR THE PREDICTION OF BIOACTIVITIES OF POSSIBLE ACETYLCHOLINESTERASE INHIBITORS. ARCHIV DER PHARMAZIE (WEINHEIM), V. 345, P. 723-728, 2012. [CrossRef]
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193. SILVA, DANIEL G. ; FREITAS, MATHEUS P. ; DA CUNHA, ELAINE F. F. ; RAMALHO, TEODORICO C. ; NUNES, CLEITON A. . RATIONAL DESIGN OF SMALL MODIFIED PEPTIDES AS ACE INHIBITORS. MEDCHEMCOMM, V. 3, P. 1290-1293, 2012. [CrossRef]
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192. BERTOLI, A. C. ; CANNATA, M. G. ; CARVALHO, R. ; BASTOS, A. R. R. ; FREITAS, M. P. ; AUGUSTO, A. S. . LYCOPERSICON ESCULENTUM SUBMITTED TOCD-STRESSFUL CONDITIONS IN NUTRITION:SOLUTION: NUTRIENT CONTENTS AND TRANSLOCATION. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY, V. 86, P. 176-181, 2012. [CrossRef]
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191. NUNES, C. A. ; FREITAS, M. P. ; PINHEIRO, A. C. M. ; BASTOS, S. C. . CHEMOFACE: A NOVEL FREE USER-FRIENDLY INTERFACE FOR CHEMOMETRICS. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (IMPRESSO), V. 23, P. 2003-2010, 2012. [CrossRef]
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190. NUNES, CLEITON A. ; FREITAS, MATHEUS P. . AUG-MIA-QSPR ON THE MODELING OF SWEETNESS VALUES OF DISACCHARIDE DERIVATIVES. LEBENSMITTEL-WISSENSCHAFT + TECHNOLOGIE / FOOD SCIENCE + TECHNOLOGY, V. 51, P. 405-408, 2012. [CrossRef]
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189. DA CUNHA, ELAINE F. F.; MANCINI, D.T. ; RAMALHO, T. C. MOLECULAR MODELING OF THE TOXOPLASMA GONDII ADENOSINE KINASE INHIBITORS. MEDICINAL CHEMISTRY RESEARCH (PRINT), V. 21, P. 590-600, 2012. [CrossRef]
188. CAETANO, M. S. ; RAMALHO, T. C. ; MELO, W. C. ; CUNHA, EFF ; BOTREL, D.. UNDERSTANDING THE INACTIVATION PROCESS OF ORGANOPHOSPHORUS HERBICIDES: A DFT STUDY OF GLYPHOSATE METALLIC COMPLEXES WITH ZN2+, CA2+, MG2+, CU2+, CO3+, FE3+, CR3+ AND AL3+. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, V. 112, P. 2752-2762, 2012. [CrossRef]
187. ALMEIDA, K. J. ; RAMALHO, T. C. ; VAHTRAS, O. . THEORETICAL INSIGHTS INTO THE VISIBLE NEAR-INFRARED ABSORPTION SPECTRA OF BIS(HEXAFLUOROACETYLACETONATE)COPPER(II) IN PYRIDINE. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, V. 112, P. 2571-2577, 2012. [CrossRef]
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186. BRITO, J.F. ; SILVA, J. P. ; RAMALHO, T. C. . TRATAMENTO DA ÁGUA DE PURIFICAÇÃO DO BIODIESEL UTILIZANDO ELETROFLOCULAÇÃO. QUÍMICA NOVA (IMPRESSO), V. 35, P. 728-732, 2012. [CrossRef]
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185. MANCINI, D.T. ; MATOS, K.S. ; CUNHA, EFF ; ASSIS, T. M. ; GUIMARAES, A. P. ; FRANÇA TCC ; RAMALHO, T. C. . MOLECULAR MODELING STUDIES ON NUCLEOSIDE HYDROLASE FROM THE BIOLOGICAL WARFARE AGENT BRUCELLA SUIS. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, V. 30, P. 125-136, 2012. [CrossRef]
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184. BRITO, J.F.; SILVA, J. P. ; FERREIRA, L.O.; RAMALHO, T. C. . ADSORPTION OF AROMATIC COMPOUNDS UNDER MAGNETIC FIELD INFLUENCE. WATER, AIR AND SOIL POLLUTION (PRINT), V. 223, P. 3545-3551, 2012. [CrossRef]
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183. MATOS, K.S. ; CUNHA, EFF ; GONCALVES, A. S. ; DA SILVA, A.W.S.; FRANÇA TCC ; KUCA, K. ; RAMALHO, T. C. . FIRST PRINCIPLES CALCULATIONS OF THERMODYNAMICS AND KINETIC PARAMETERS AND MOLECULAR DYNAMICS SIMULATIONS OF ACETYL CHOLINESTERASE REACTIVATORS: CAN MOUSE DATA PROVIDE NEW INSIGHTS INTO HUMANS?. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, V. 30, P. 546-558, 2012. [CrossRef]
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182. MANCINI, D.T. ; ASSIS, L. C.; DA CUNHA, ELAINE F. F. ; RAMALHO, T. C. . TOXOPLASMOSE: PERSPECTIVAS NO ESTUDO DE NOVOS ALVOS TERAPÊUTICOS. REVISTA VIRTUAL DE QUÍMICA, V. 4, P. 434-455, 2012. [CrossRef]
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181. PORTA, F. L. ; GIACOPPO, J. O. S.; RAMALHO, T. C. ; GUERREIRO, MC . COMPUTATIONAL INSIGHTS INTO THE ROLE OF THE FRONTIERS ORBITAL IN THE CHEMISTRY OF TRIDENTATE LIGANDS. AMERICAN JOURNAL OF CHEMISTRY, V. 2, P. 255-262, 2012. [CrossRef]
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180. SOUZA, E. F. ; DE ALENCASTRO, RB ; RAMALHO, T. C. . A VERSATILE LOW TEMPERATURE SOLID-STATE SYNTHESIS OF VANADIUM NITRIDE (VN) VIA GUANIDINIUM-ROUTE': EXPERIMENTAL AND THEORETICAL STUDIES FROM THE KEY-INTERMEDIATE TO THE FINAL PRODUCT. DALTON TRANSACTIONS (2003. PRINT), V. 41, P. 14381-14390, 2012. [CrossRef]
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179. RAMALHO, T. C. ; CUNHA, EFF . THERMODYNAMIC FRAMEWORK OF THE INTERACTION BETWEEN PROTEIN AND SOLVENT DRIVES PROTEIN FOLDING. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , V. 28, P. 645-647, 2011. [CrossRef]
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178. GUIMARAES, A. P. ; FRANÇA TCC ; OLIVEIRA, A. A. ; DA CUNHA, ELAINE F. F. ; RAMALHO, T. C. . DESIGN OF NEW CHEMOTHERAPEUTICS AGAINST THE DEADLY ANTHRAX DISEASE. DOCKING AND MOLECULAR DYNAMICS STUDIES OF INHIBITORS CONTAINING PYRROLIDINE AND RIBOAMIDRAZONE RINGS ON NUCLEOSIDE HYDROLASE FROM BACILLUS ANTHRACIS. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , V. 28, P. 455-470, 2011. [CrossRef]
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177. PORTA, F. L. ; RAMALHO, T. C. ; SANTIAGO, R. T. ; FREITAS MP ; DA CUNHA, ELAINE F. F. . ERRATUM: THE ROLE OF THE FRONTIER ORBITALS IN ACID BASE CHEMISTRY OF ORGANIC AMINES PROBED BY AB INITIO AND CHEMOMETRIC TECHNIQUES. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , V. 111, P. 4505-4505, 2011. [CrossRef]
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176. PORTA, F. L. ; RAMALHO, T. C. ; SANTIAGO, R. T. ; ROCHA, M. V. . ORBITAL SIGNATURES AS A DESCRIPTOR OF REGIOSELECTIVITY AND CHEMICAL REACTIVITY: THE ROLE OF THE FRONTIER ORBITALS ON 1,3-DIPOLAR CYCLOADDITIONS. THE JOURNAL OF PHYSICAL CHEMISTRY. A , V. 115, P. 824-833, 2011. [CrossRef]
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175. GUIMARAES, A. P. ; FRANÇA TCC ; RAMALHO, T. C. ; RENNO, M. N. ; CUNHA, ELAINE F. F. ; MATOS, K.S. ; MANCINI, D.T. ; KUCA, K. . DOCKING STUDIES AND EFFECTS OF SYN-ANTI ISOMERY OF OXIMES DERIVED FROM PIRYDINE IMIDAZOL BICYCLED SYSTEMS AS POTENTIAL HUMAN ACETHYLCOLINESTERASE REACTIVATORS. JOURNAL OF APPLIED BIOMEDICINE , V. 9, P. 1-9, 2011. [CrossRef]
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174. GUIMARAES, A. P. ; OLIVEIRA, A. A. ; DA CUNHA, ELAINE F. F. ; RAMALHO, T. C. ; FRANÇA TCC . ANALYSIS OF BACILLUS ANTHRACIS NUCLEOSIDE HYDROLASE VIA IN SILICO DOCKING WITH INHIBITORS AND MOLECULAR DYNAMICS SIMULATION. JOURNAL OF MOLECULAR MODELING (ONLINE) , V. 17, P. 2939-2951, 2011. [CrossRef]
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173. RAMALHO, T. C. ; CAETANO, M. S. ; JOSA, D. ; PEREIRA, GH ; FREITAS, E. A. ; DA CUNHA, ELAINE F. F. . MOLECULAR MODELING OF MYCOBACTERIUM TUBERCULOSIS DUTPASE: DOCKING AND CATALYTIC MECHANISM STUDIES. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , V. 28, P. 907-917, 2011. [CrossRef]
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172. ALMEIDA, K. J. ; RAMALHO, T. C. ; RINKEVICIUS, Z. ; VAHTRAS, O. ; AGREN, H. ; CESAR, A. . THEORETICAL STUDY OF SPECIFIC SOLVENT EFFECTS ON THE OPTICAL AND MAGNETIC PROPERTIES OF COPPER(II) ACETYLACETONATE. THE JOURNAL OF PHYSICAL CHEMISTRY. A , V. 115, P. 1331-1339, 2011. [CrossRef]
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171. NOGUEIRA, A. E. ; OLIVEIRA, L.C.A. ; RAMALHO, T. C. . PHOTOCATALYTIC DEGRADATION OF ORGANIC COMPOUND IN WATER USING SYNTHETIC NIOBIA: EXPERIMENTAL AND THEORETICAL STUDIES. TOPICS IN CATALYSIS , V. 54, P. 270-276, 2011. [CrossRef]
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170. RAMALHO, T. C. ; FRANÇA TCC ; CORTOPASSI, W.A. ; GONCALVES, A. S. ; DA SILVA, A.W.S. ; CUNHA, EFF . TOPOLOGY AND DYNAMICS OF THE INTERACTION BETWEEN 5-NITROIMIDAZOLE RADIOSENSITIZERS AND DUPLEX DNA STUDIED BY A COMBINATION OF DOCKING, MOLECULAR DYNAMIC SIMULATIONS AND NMR SPECTROSCOPY. JOURNAL OF MOLECULAR STRUCTURE (PRINT) , V. 992, P. 65-71, 2011. [CrossRef]
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169. MOREIRA, M. A. ; CORMANICH, R. ; REZENDE, F. M. P. ; SILLA, J. M. ; TORMENA, C. ; RITTNER, R ; RAMALHO, T. C. ; FREITAS MP . THEORETICAL AND INFRARED STUDIES ON THE CONFORMATION OF MONOFLUOROPHENOLS. JOURNAL OF MOLECULAR STRUCTURE (PRINT) , V. 81, P. 359-362, 2011. [CrossRef]
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168. PEREIRA, M.C. ; GARCIA, E.M ; SILVA, A.C. ; LORENÇON, E. ; ARDISSON, J.D. ; MURAD, E. ; FABRIS, J.D. ; MATENCIO, T. ; RAMALHO, T. C. ;ROCHA, M. V. . NANOSTRUCTURED D-FEOOH: A NOVEL PHOTOCATALYST FOR WATER SPLITTING. JOURNAL OF MATERIALS CHEMISTRY (PRINT) , V. 21, P. 10280-10282, 2011. [CrossRef]
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167. MATOS, K.S. ; FRANÇA TCC ; DA CUNHA, ELAINE F. F. ; RAMALHO, T. C. . MOLECULAR ASPECTS OF THE REACTIVATION PROCESS OF HUMAN ACETYLCHOLINESTERASE INHIBITED BY CYCLOSARIN. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (IMPRESSO) , V. 22, P. 1999-2004, 2011. [CrossRef]
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166. SILLA, J. M. ; CORMANICH, R. ; FREITAS MP ; GUERREIRO, MC ; RAMALHO, T. C. . MIA-QSPR AND EFFECT OF VARIABLE SELECTION ON THE MODELING OF KINETIC PARAMETERS RELATED TO ACTIVITIES OF MODIFIED PEPTIDES AGAINST DENGUE TYPE 2. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (PRINT) , V. 108, P. 146-149, 2011. [CrossRef]
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165. RENNO, M. N. ; FRAGA NANSSOUR. C.A. ; RAMALHO, T. C. ; FRANÇA TCC . MOLECULAR MODELING STUDIES OF YERSINIA PESTIS DIHYDROPHOLATE REDUCTASE. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , V. 29, P. 351-367, 2011. [CrossRef]
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164. SILLA, J. M. ; CORMANICH, R. ; FREITAS MP ; RAMALHO, T. C. ; TORMENA, C. ; RITTNER, R . THE ALKYL GROUP EFFECT ON THE CONFORMATIONAL ISOMERISM OF TRANS-2-BROMO-ALKOXYCYCLOHEXANES ANALYZED BY NMR SPECTROSCOPY AND THEORETICAL CALCULATIONS. THE JOURNAL OF PHYSICAL CHEMISTRY. A , V. 115, P. 10122-10127, 2011. [CrossRef]
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163. RAMALHO, T. C. ; HENRIQUE, D. ; THIEL, WALTERS . THERMAL AND SOLVENT EFFECTS ON NMR INDIRECT SPIN-SPIN COUPLING CONSTANTS OF A PROTOTYPICAL CHAGAS DISEASE DRUG. THE JOURNAL OF PHYSICAL CHEMISTRY. A , V. 115, P. 13504-13512, 2011. [CrossRef]
162. CORMANICH, R. ; MOREIRA, M. A. ; FREITAS MP ; RAMALHO, T. C. ; ANCONI, C. P. A. ; RITTNER, R ; CONTRERAS, R. H. ; TORMENA, C. . 1H JFH COUPLING IN 2-flUOROPHENOL REVISITED: IS INTRAMOLECULAR HYDROGEN BOND RESPONSIBLE FOR THIS LONG-RANGE COUPLING?. MAGNETIC RESONANCE IN CHEMISTRY , V. 49, P. 763-767, 2011. [CrossRef]
161. GOODARZI, M. ; FREITAS, M. P. . MIA-QSAR COUPLED TO DIFFERENT REGRESSION METHODS FOR THE MODELING OF ANTI-MALARIAL ACTIVITIES OF 2-AZIRIDINYL AND 2,3-BIS-(AZIRIDINYL)-1,4-NAPHTOQUINONYL SULFATE AND ACYLATE DERIVATIVES. MEDICINAL CHEMISTRY (HILVERSUM) , V. 7, P. 645-654, 2011. [CrossRef]
160. CARVALHO, A. V. S. ; CARVALHO, R. ; ABREU, C. M. P. ; FURTINI NETO, A. E. ; FREITAS, M. P. . INVESTIGATIONS ON THE RELATIONSHIP BETWEEN EXTRACTING (DTPA) SOLUTIONS AND PLANT (PHASEOLUS VULGARIS) IN THE UPTAKE OF CD AND PB FROM LATOSOLS. COMMUNICATIONS IN SOIL SCIENCE AND PLANT ANALYSIS , V. 42, P. 2615-2623, 2011. [CrossRef]
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159. GOODARZI, M. ; HEIDEN, Y.V. ; FREITAS, M. P. . LINEAR AND NONLINEAR QSAR MODELING OF THE HIV-1 REVERSE TRANSCRIPTASE INHIBITING ACTIVITIES OF THIOCARBAMATES.ANALYTICA CHIMICA ACTA (PRINT) , V. 705, P. 166-173, 2011. [CrossRef]
158. SCHUQUEL, I. T. A. ; PONTES, R. M. ; FREITAS, M. P. ; RITTNER, R. . THEORETICAL AND INFRARED SPECTROSCOPY STUDY OF THE CONFORMATIONAL PREFERENCES FOR SOME 3-MONOSUBSTITUTED-2-METHYLPROPENES. SPECTROCHIMICA ACTA. PART A, MOLECULAR SPECTROSCOPY, V. 81, P. 135-139, 2011. [CrossRef]
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157. RODRIGUES, S. G. ; CHAVES, I. S. ; MELO, N. F. S. ; JESUS, M. B. ; FRACETO, L. F. ; PAULA, E. ; FREITAS, M. P. ; PINTO, L. M. A. . COMPUTATIONAL ANALYSIS AND PHYSICO-CHEMICAL CHARACTERIZATION OF AN INCLUSION COMPOUND BETWEEN PRAZIQUANTEL AND METHYL-b-CYCLODEXTRIN FOR USE AS AN ALTERNATIVE IN THE TREATMENT OF SCHISTOSOMIASIS. JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, V. 70, P. 19-28, 2011. [CrossRef]
156. CORMANICH, R. A. ; FREITAS, M. P. ; RITTNER, R. . 2D CHEMICAL DRAWINGS CORRELATE TO BIOACTIVITIES: MIA-QSAR MODELLING OF ANTIMALARIAL ACTIVITIES OF 2,5-DIAMINOBENZOPHENONE DERIVATIVES. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (IMPRESSO) , V. 22, P. 637-642, 2011. [CrossRef]
155. SOUZA, F. R. ; FREITAS, M. P. . CONFORMATIONAL ANALYSIS AND INTRAMOLECULAR INTERACTIONS IN 2-HALOETHANOLS AND THEIR METHYL ETHERS. JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM (PRINT) , V. 964, P. 155-159, 2011. [CrossRef]
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