Alexandre Braga da Rocha
Instituição:
Universidade Federal do Rio de Janeiro
Centro:
Centro de Ciências Matemáticas e da Natureza
Unidade:
Instituto de Química
Departamento:
Departamento de Físico-Química/IQ
Formação:
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Universidade Federal do Rio de Janeiro
| Pós-Doutorado | 2002 - 2005
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Universidade Federal do Rio de Janeiro
| Pós-Doutorado | 2001 - 2002
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Universidade Federal do Rio de Janeiro
Físico-Química | Doutorado | 1997 - 2001
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Universidade Federal do Rio de Janeiro
Química | Graduação | 1991 - 1995
Laboratórios:
Nuvens de Palavras:
Artigos:
(87.62% artigos com DOI)
| Titulo | DOI | Ano |
|---|---|---|
| Total absorption spectrum of benzene aggregates obtained from two different approaches | 10.1007/s00894-024-05859-7 | 2024 |
| Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide | 10.1016/j.chemphys.2022.111798 | 2023 |
| Revisiting the Spectrum of Co(CN) : The Role of Correlation, Solvation, and Vibronic and Spin-Orbit Couplings | 10.1021/acs.jpca.3c00934 | 2023 |
| Gas-phase C60Hn+q (n = 0-4, q = 0,1) Fullerenes and Fulleranes: Spectroscopic Simulations Shed Light on Cosmic Molecular Structures | 10.1039/d3cp03254j | 2023 |
| Microsolvation effect on chlorination reaction of simple alcohols | 10.1002/kin.21567 | 2022 |
| Comparison among several vibronic coupling methods | 10.1007/s00894-022-05230-8 | 2022 |
| Fano-Feshbach formalism applied to the calculation of autoionization widths through analytic continuation | 10.1063/5.0094855 | 2022 |
| Electron-molecule collisions with explicit rovibrational resolution at MRCI level and using even tempered basis sets | 10.1063/5.0066256 | 2021 |
| Insights into the Phosphate Species on Niobia Treated with H3PO4 | 10.1007/s10562-019-03056-3 | 2020 |
| X-ray Photoionization Cross Section Spectra of Water and Ammonia Bonded on Polycyclic Aromatic Hydrocarbons: A Quantum Mechanical Interpretation to the Absorption Spectra on Graphene | 10.1021/acs.jpca.9b11406 | 2020 |
| Structure, Stability and Spectroscopic Properties of Small Acetonitrile Cation Clusters | 10.1021/acs.jpca.0c03529 | 2020 |
| Rotational spectrum simulations of asymmetric tops in an astrochemical context | 10.1007/s00894-020-04523-0 | 2020 |
| Glycerol chlorination reaction mechanism | 10.1002/kin.21449 | 2020 |
| Evidence of Ultrafast Dissociation in the CHCl3 Molecule | 10.1088/1361-6455/abc9cc | 2020 |
| Soft X-ray Chlorine Photolysis on Chlorobenzene Ice: An Experimental and Theoretical Study | 10.1021/acs.jpca.8b11530 | 2019 |
| Experimental and theoretical results of resonant and normal Auger decay in dichloromethane | 10.1140/epjd/e2019-90625-y | 2019 |
| Theoretical study of the absolute inner-shell photoionization cross sections of the formic acid and some of its hydrogen-bonded clusters | 10.1063/1.5088491 | 2019 |
| Ab initio study of diffusion of hydrogen, silver and lithium in PbS and Ag2S | 10.1016/j.commatsci.2019.04.046 | 2019 |
| Generalized oscillator strengths of carbon disulfide calculated by multireference configuration interaction | 10.1063/1.5090613 | 2019 |
| Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples | 10.1063/1.5096777 | 2019 |
| Acrylic acid hydrodeoxygenation reaction mechanism over molybdenum carbide studied by DFT calculations | 10.1007/s00894-019-4186-1 | 2019 |
| Inner-valence Auger decay in chloroform after Cl 2p ionization | 10.1016/j.nimb.2019.09.039 | 2019 |
| Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states | 10.1063/1.5125125 | 2019 |
| Time-dependent density functional theory description of total photoabsorption cross sections | 10.1063/1.5017126 | 2018 |
| Transitions energies, optical oscillator strengths and partial potential energy surfaces of inner-shell states of water clusters | 10.1016/j.chemphys.2018.04.009 | 2018 |
| Coupled Cluster and Time-Dependent Density Functional Theory Description of Inner Shell Photoabsorption Cross Sections of Molecules | 10.1021/acs.jctc.8b00375 | 2018 |
| Fragment and cluster ions from gaseous and condensed pyridine produced under electron impact | 10.1039/c8cp04335c | 2018 |
| Fragmentation of Valence and Carbon Core Excited and Ionized CH 2 FCF 3 Molecule | 10.1021/acs.jpca.8b09173 | 2018 |
| High-Resolution NEXAFS Study of Condensed Polyacenes | 10.1021/acs.jpcc.8b08945 | 2018 |
| Atomic versus molecular Auger decay in CH 2 Cl 2 and CD 2 Cl 2 molecules | 10.1063/1.5030644 | 2018 |
| Acidity enhancement of niobia by sulfation: An experimental and DFT study | 10.1016/j.matchemphys.2016.10.039 | 2017 |
| Production of the Q2 doubly excited states of the hydrogen molecule by electron impact in a single step | 10.1140/epjd/e2017-70405-7 | 2017 |
| Fragmentation of Valence and Core-Shell (Cl 2p) Excited C 2 Cl 4 Molecule | 10.1021/acs.jpca.7b02632 | 2017 |
| Breaking the disulfide chemical bond using high energy photons: the dimethyl disulfide and methyl propyl disulfide molecules | 10.1039/c7ra05001a | 2017 |
| Additive Driven Increase of Donor-Acceptor Co-Polymer Coupling Studied by X-ray Resonant Photoemission | 10.1021/acs.jpcc.7b08123 | 2017 |
| VUV and soft x-ray ionization of a plant volatile: Vanillin (C8H8O3) | 10.1063/1.4944084 | 2016 |
| Electronic and structural properties in thermally annealed PSiF-DBT:PC71BM blends for organic photovoltaics | 10.1016/j.tsf.2016.07.012 | 2016 |
| Isomer distribution in α-Keggin structures [XW12−nVnO40]−(q+n) X = Si, P (0 ≤ n ≤ 4): A DFT study of free energy and vibrational spectra | 10.1016/j.crci.2016.05.021 | 2016 |
| Coupled cluster study of photoionization and photodetachment cross sections | 10.1021/acs.jctc.6b00524 | 2016 |
| Kinetic Energy Release of the Singly and Doubly Charged Methylene Chloride Molecule: The Role of Fast Dissociation | 10.1021/acs.jpca.6b05368 | 2016 |
| Hydrodeoxygenation of acrylic acid using Mo2C/Al2O3 | 10.1016/j.apcata.2016.12.009 | 2016 |
| Catalytic promiscuity of mononuclear copper(II) complexes in mild conditions: catechol and cyclohexane oxidations | 10.1016/j.poly.2016.11.045 | 2016 |
| Synthesis, Characterization and Biological Activity of Gallium(III) Complexes with non-symmetrical N2O-Donor Schiff Bases | 10.1016/j.poly.2016.12.020 | 2016 |
| Potential energy curves and generalized oscillator strength for doubly excited states of hydrogen molecule | 10.1088/0953-4075/48/18/185104 | 2015 |
| Strong Selectivity in Symmetry forbidden vibronic transitions in Deep Core Ionic Photofragmentation of the SF6 molecule | 10.1016/j.ijms.2015.07.019 | 2015 |
| Investigation of hydrogen occlusion by molybdenum carbide | 10.1016/j.apcata.2013.09.031 | 2014 |
| Reply to comment on the A.B. Rocha-s reply to second comment on the paper On the nature of inhibition performance of imidazole on iron surface | 10.1016/j.corsci.2013.10.035 | 2014 |
| Spin-orbit splitting for inner-shell 2p states | 10.1007/s00894-014-2355-9 | 2014 |
| Charge Transfer Dynamics and Molecular Orientation Probed by Core Electron Spectroscopies on thermal-annealed Polysilafluorene Derivative: Experimental and Theoretical Approaches | 10.1021/jp508010u | 2014 |
| Electron-detachment cross section for and | 10.1103/PhysRevA.89.012712 | 2014 |
| Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N2 calculated by several inner-shell multiconfigurational approaches | 10.1007/s00894-012-1622-x | 2013 |
| Reply to comments on the paper ¿On the nature of inhibition performance of imidazole on iron surface¿ by J.O. Mendes, E.C. da Silva, A.B. Rocha | 10.1016/j.corsci.2012.11.012 | 2013 |
| Electron scattering from trans 1,3-butadiene molecule: cross-sections, oscillator strength and VUV photoabsorption cross-sections | 10.1140/epjd/e2012-30473-9 | 2013 |
| Reply to comments on the paper ¿On the nature of inhibition performance of imidazole on iron surface¿ by J.O. Mendes, E.C. da Silva, A.B. Rocha | 10.1016/j.corsci.2013.01.043 | 2013 |
| Site-selective photofragmentation of chlorinated polymeric films observed around the chlorine K-edge | 10.1016/j.chemphys.2013.01.003 | 2013 |
| Comparative Structural, thermodynamic and electronic analyses of ZnAlAn¿ hydrotalcite-like compounds (An¿Cl¿, F¿, Br¿, OH¿, CO32¿ or NO3¿): An ab initio study | 10.1016/j.clay.2011.11.014 | 2012 |
| On the nature of inhibition performance of imidazole on iron surface | 10.1016/j.corsci.2011.12.011 | 2012 |
| Core level (S 2p) excitation and fragmentation of the dimethyl sulfide and dimethyldisulfide molecules | 10.1063/1.3701567 | 2012 |
| Positive molecular ions and ion-neutral complexes in the gas phase: Structure and stability of C2H4O2+· and C2H4O22+ isomers | 10.1002/qua.24181 | 2012 |
| Ab Initio Study of Reaction Pathways Related to Initial Steps of Thermal Decomposition of the Layered Double Hydroxide Compounds | 10.1021/jp303529y | 2012 |
| Fragmentation of ^{14,15}N_{2} by electron impact investigated using a time-delayed spectroscopic technique | 10.1103/PhysRevA.86.012702 | 2012 |
| Synthesis of Niobium Carbonitride by Thermal Decomposition of Guanidine Oxaloniobate and Its Application to the Hydrodesulfurization of Dibenzothiophene | 10.1007/s11244-012-9876-1 | 2012 |
| Theoretical and Experimental Investigation on the stability of Cn=1-6H- and Cn=1-4Hx+ clusters | 10.1016/j.chemphys.2012.11.010 | 2012 |
| The Role of Momentum Transfer in the Fragmentation of the CH2Cl2 Molecule by Proton and Photon Impact: a Case Study | 2012 | |
| Potential curves for inner-shell states of CO calculated at multiconfigurational self-consistent field level | 10.1063/1.3528725 | 2011 |
| Ab Initio Simulation of Changes in Geometry, Electronic Structure, and Gibbs Free Energy Caused by Dehydration of Hydrotalcites Containing Cl and CO Counteranions | 10.1021/jp110668s | 2011 |
| Fragmentation of the CH Cl molecule by proton impact and VUV photons | 10.1088/0953-4075/44/16/165205 | 2011 |
| Transition energies and oscillator strength calculated for d¿s symmetry-forbidden electronic transition for Cu+ impurities in sodium fluoride host lattice | 10.1016/j.chemphys.2011.08.011 | 2011 |
| Photodissociation of methyl formate in circumstellar environment: stability under soft X-rays | 10.1111/j.1365-2966.2011.19424.x | 2011 |
| The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach | 10.1063/1.3666016 | 2011 |
| Benzene adsorption on Mo2C: A theoretical and experimental study | 10.1016/j.apcata.2010.02.032 | 2010 |
| Cross-section measurements for the fragmentation of CHClF by electron impact | 10.1088/0953-4075/43/10/105203 | 2010 |
| Theoretical Investigation on the Stability of Negatively Charged Formic Acid Clusters | 10.1021/jp100425h | 2010 |
| Structural Model Proposition and Thermodynamic and Vibrational Analysis of Hydrotalcite-Like Compounds by DFT Calculations | 10.1021/jp1033646 | 2010 |
| Intensity of d¿s symmetry-forbidden electronic transition for Cu+ impurity in sodium chloride | 10.1016/j.cplett.2009.10.042 | 2009 |
| DFT calculation of EPR parameters of antisite defect in gallium arsenide | 10.1016/j.cplett.2008.01.029 | 2008 |
| Structural and Energetic Analysis of MgxM1?x(OH)2 (M = Zn, Cu or Ca) Brucite-Like Compounds by DFT Calculations | 10.1021/jp8016453 | 2008 |
| Theoretical Investigation on the Stability of Ionic Formic Acid Clusters | 10.1021/jp807792s | 2008 |
| Experimental and theoretical study of S 2p and C 1s generalizedoscillator strengths in CS2 | 10.1016/j.elspec.2006.12.001 | 2007 |
| Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2 | 10.1016/j.elspec.2006.12.065 | 2007 |
| Intensity of d-d Symmetry-Forbidden Electronic Transition in Cr(CO)6 | 10.1021/jp070334b | 2007 |
| Negative atomic halogens incident on argon and molecular nitrogen: electron detachment studies | 10.1088/1742-6596/88/1/012024 | 2007 |
| Double ionization of atoms by ion impact: two-step models | 10.1088/0953-4075/39/7/017 | 2006 |
| Characterization by 27Al NMR, X-ray absorption spectroscopy and DFT techniques of the species responsible for benzene hydrogenation in Y zeolite-supported carburized molybdenum catalysts | 10.1021/jp061153x | 2006 |
| On the conformational memory in the photodissociation of formic acid | 10.1021/jp050147i | 2005 |
| Theoretical investigations on the vibronic coupling between the electronic states S0 and S1 of formic acid including the photodissociation at 248 nm | 10.1016/j.cplett.2005.03.077 | 2005 |
| Young-type interference pattern in molecular inner-shell excitations by electron impact | 10.1103/PhysRevA.72.032711 | 2005 |
| Theoretical investigations on valence vibronic transitions | 2005 | |
| Absolute electron detachment cross sections of atomic anions of the secondand third periods incident on noble gases | 10.1103/PhysRevA.69.012703 | 2004 |
| Generalized oscillator strength for core excitations of nitrous oxide | 10.1016/j.chemphys.2003.11.043 | 2004 |
| Collisional electron detachment of atomic anions by noble gases: Universal behavior at intermediate velocities | 2004 | |
| Forbidden transitions in benzene | 2003 | |
| Laser interaction with a pair of two-dimensionaonal coupled quantum dots | 10.1063/1.1591058 | 2003 |
| Mixed-oxide formation during preparation of alumina- supported zirconia: an EXAFS and DFT study | 10.1039/b304815b | 2003 |
| Direct investigation of the validity of vertical approximation in the calculation of transition moment matrix elements : n -> pi* transition in methyl formate | 10.1021/jp012647r | 2002 |
| Generalized oscillator strengths for C 1s excitation of acetylene and ethylene | 2002 | |
| Contributions to the generalized oscillator strength for the inner-shell C 1s -> 3ssigma transition in CO2 from the vibronic coupling mechanism | 10.1103/PhysRevA.66.052720 | 2002 |
| Isotopic effects in inner-shell spectrum of methane: a theoretical study | 2001 | |
| Generalized oscillator strength profiles for inner shell excitation of CO2 derived from variable angle electron energy loss spectroscopy | 2001 | |
| Intensity of the n -> pi* symmetry-forbidden electronic transition in acetone by direct vibronic coupling mechanism | 2001 | |
| Vibronic coupling for H2CO and CO2 | 2000 | |
| Experimental and theoretical study of generalized oscillator strengths for C 1s and O 1s excitations in CO2 | 2000 | |
| Explicit core-hole localization and relaxation effects in the calculation of inner-shell spectrum of C2H4 | 2000 | |
| Inner-shell excitations of water molecule | 1999 | |
| Optical and generalized oscillator strength for the B 1SIGMA+, C 1SIGMA+ and E 1Pi vibronic bands in the CO molecule | 1998 |
Eventos:
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