Marco Antonio Chaer do Nascimento
Instituição:
Universidade Federal do Rio de Janeiro
Centro:
Centro de Ciências Matemáticas e da Natureza
Unidade:
Instituto de Química
Departamento:
Gabinete do Diretor do Instituto de Química
Formação:
-
California Institute Of Technology
Físico Quíica | Mestrado | 1973 - 1975
-
California Institute Of Technology
Chemical Physics | Doutorado | 1973 - 1977
-
Escola Nacional de Química
Quimica Industrial | Graduação | 1965 - 1968
Laboratórios:
Nuvens de Palavras:
Artigos:
(91.35% artigos com DOI)
| Titulo | DOI | Ano |
|---|---|---|
| Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study | 10.1007/s00894-023-05514-7 | 2023 |
| Evaluation of the thermal degradation and cone calorimeter parameters of an intumescent composite containing acidic montmorillonites | 10.1007/s10973-023-12274-2 | 2023 |
| The influence of montmorillonite on the flame¿retarding properties of intumescent bio¿based composites | 10.1002/app.52243 | 2022 |
| Flame-Retarding Properties of Injected and 3D-Printed Intumescent Bio-Based PLA Composites: The Influence of Brønsted and Lewis Acidity of Montmorillonite | 10.3390/polym14091702 | 2022 |
| Three-centre two-electron bonds from the quantum interference perspective | 10.1039/D2CP00841F | 2022 |
| Homogeneous {Ti2Ni} Heterotrinuclear Catalyst for Ethylene Polymerization and Copolymerization | 10.21926/cr.2203020 | 2022 |
| The impact of the zeolite local environment on the stability and spectroscopy features of the (CO, NO, NO2)-Pd-(H-MOR, MOR) systems | 10.1016/j.micromeso.2022.112228 | 2022 |
| Supported or unsupported three-center two-electron bonds? A criterion based on Interference Energy Analysis | 10.1063/5.0123267 | 2022 |
| Substituent Effects on the Quantum Interference of Two-Center One-Electron Bonds: [B X ] (X = H, F, Cl, CN, OH, CH , and OCH ) | 10.1021/acs.jpca.1c02771 | 2021 |
| study of structural and electronic properties of lithium fluoride nanotubes | 10.1063/5.0047243 | 2021 |
| The Valence-Bond (VB) Model and Its Intimate Relationship to the Symmetric or Permutation Group | 10.3390/molecules26154524 | 2021 |
| 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 |
| Three-center two-electron bonds in the boranes B2H6 and B3H8− from the quantum interference perspective | 10.1007/s00214-020-02654-4 | 2020 |
| Are disulfide bonds resilient to double ionization? Insights from coincidence spectroscopy and calculations | 10.1039/D0RA05979J | 2020 |
| Dissociative Single and Double Photoionization of Biphenyl (C12H10) by Soft X-rays in Planetary Nebulae | 10.1093/mnras/staa3181 | 2020 |
| Synergistic Action of Montmorillonite with an Intumescent Formulation: The Impact of the Nature and the Strength of Acidic Sites on the Flame-Retardant Properties of Polypropylene Composites | 10.3390/polym12122781 | 2020 |
| Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study | 10.1039/d0dt03411h | 2020 |
| The consequences of neglecting permutation symmetry in the description of many-electrons systems | 10.1002/qua.25765 | 2019 |
| Soft X-ray Chlorine Photolysis on Chlorobenzene Ice: An Experimental and Theoretical Study | 10.1021/acs.jpca.8b11530 | 2019 |
| The role of 3,4-dihydroxyphenylacetic acid adsorption in the oxidation of homovanillic acid at a glassy carbon rotating disc electrode | 10.1016/j.jelechem.2019.01.059 | 2019 |
| Mechanistic Insights into the Formation of Lithium Fluoride Nanotubes | 10.1002/chem.201805991 | 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 |
| Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples | 10.1063/1.5096777 | 2019 |
| One-electron bonds are not -half-bonds- | 10.1039/C9CP02209K | 2019 |
| NMR evaluation of montmorillonite's d -spacings on the formation of phosphocarbonaceous species in intumescent systems | 10.1002/app.48053 | 2019 |
| Unexpected Reversal of Stability in Strained Systems Containing One-Electron Bonds | 10.1039/c9cp04964a | 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 |
| Influence of the zeolite acidity on its synergistic action with a flame-retarding polymeric intumescent formulation | 10.1007/s10853-019-04047-w | 2019 |
| Microscopy as a tool to investigate the influence of ammonium polyphosphate particle size on the flame retardant properties of polymer composites | 10.1002/jemt.23411 | 2019 |
| Quantum Interference Contribution to the Dipole Moment of Diatomic Molecules | 10.1021/acs.jpca.7b11760 | 2018 |
| Time-dependent density functional theory description of total photoabsorption cross sections | 10.1063/1.5017126 | 2018 |
| Hydrogenated Benzene in Circumstellar Environments: Insights into the Photostability of Super-hydrogenated PAHs | 10.3847/1538-4357/aaa977 | 2018 |
| Diboryne Nanostructures Stabilized by Multitopic N-Heterocyclic Carbenes: A Computational Study | 10.1021/acs.inorgchem.8b00089 | 2018 |
| Doubly and Triply Charged Species Formed from Chlorobenzene Reveal Unusual C-Cl Multiple Bonding | 10.1021/jacs.7b12749 | 2018 |
| Coupled Cluster and Time-Dependent Density Functional Theory Description of Inner Shell Photoabsorption Cross Sections of Molecules | 10.1021/acs.jctc.8b00375 | 2018 |
| On the molecular and supramolecular properties of N,N--disubstituted iminoisoindolines: Synthesis, spectroscopy, X-ray structure and Hirshfeld surface analyses, and DFT calculations of two (E)-N,N--bis(aryl)iminoisoindolines (aryl = 2-tert-butylphenyl or perfluorophenyl) | 10.1016/j.molstruc.2016.10.029 | 2017 |
| The Nature of the Chemical Bond from a Quantum Mechanical Interference Perspective | 10.1002/slct.201601535 | 2017 |
| Molecular and supramolecular properties of a Hg(II) complex with ( E )- N , N¿ -bis(2-pyridyl)iminoisoindoline: synthesis, spectroscopy, X-ray structure and Hirshfeld surface analyses, and DFT calculations | 10.1080/00958972.2017.1283415 | 2017 |
| Molecular and supramolecular properties of nitroaromatic thiosemicarbazones: Synthesis, spectroscopy, X-ray structure elucidation and DFT calculations | 10.1016/j.molstruc.2016.11.039 | 2017 |
| Chemical bonding in the pentagonal-pyramidal benzene dication and analogous isoelectronic hexa-coordinate species | 10.1016/j.comptc.2017.03.020 | 2017 |
| On the Metastability of Doubly Charged Homonuclear Diatomics | 10.1039/C7CP02792C | 2017 |
| Synthesis and Application of Bimetallic Zinc(II) Phenoxy-Imine Complexes as Initiators for Production of Lactide Polymers | 10.21577/0103-5053.20170131 | 2017 |
| Transesterification reactions of dimethoxycarbonylethyltin- morpholinodithiocarbamate, [(MeO 2 CCH 2 CH 2 ) 2 Sn(MDTC) 2 ]: Synthesis, spectroscopy, X-ray structural characterization and DFT calculations of new diestertin dithiocarbamate complexes - Part II | 10.1016/j.poly.2017.06.046 | 2017 |
| Are One-Electron Bonds Any Different from Standard Two-Electron Covalent Bonds? | 10.1021/acs.accounts.7b00260 | 2017 |
| Paving the Way for the Molecular-Level Design of Adsorbents for Carbon Capture: a Quantum-Chemical Investigation of the Adsorption of CO 2 and N 2 on Pure-Silica Chabazite | 10.1021/acs.jpcc.7b06611 | 2017 |
| Nature of the Singlet and Triplet States of Cyclobutadiene as Revealed by Quantum Interference | 10.1002/cphc.201500885 | 2016 |
| SINGLE AND DOUBLE PHOTOIONIZATION AND PHOTODISSOCIATION OF TOLUENE BY SOFT X-RAYS IN A CIRCUMSTELLAR ENVIRONMENT | 10.3847/0004-637x/821/1/4 | 2016 |
| Is there a quadruple bond in C2 ? | 10.1021/acs.jctc.6b00055 | 2016 |
| Coupled cluster study of photoionization and photodetachment cross sections | 10.1021/acs.jctc.6b00524 | 2016 |
| A reinvestigation of the CO vibration frequency as a probe to determine the species of Au in the Au/MOR catalyst | 10.1016/j.apcata.2016.08.001 | 2016 |
| Supramolecular Cd(II) complexes with ( )- , -bis(2-pyridyl)iminoisoindoline (2-pyimiso): synthesis, X-ray structures, Hirshfeld surface analyses, and DFT study of [CdX (2-pyimiso) ] (X = Cl or NCS) | 10.1080/00958972.2016.1230204 | 2016 |
| Prediction of Boron-Boron Triple-Bond Polymers Stabilized by Janus-Type Bis(N-heterocyclic) Carbenes | 10.1002/chem.201500241 | 2015 |
| A Theoretical Study of the Adsorption of Alkylamines in H-MOR: The Role of Non-Covalent Interactions | 10.1021/jp5122189 | 2015 |
| Differential Pulse Voltammetric Determination of 4-Nitrophenol Using a Glassy Carbon Electrode: Comparative Study between Cathodic and Anodic Quantification | 2015 | |
| A Coupled-Cluster study of the Lower-Energy Region of the Ground Electronic State of the HSO 2 Potential Energy Surface. | 10.1021/acs.jpca.5b04554 | 2015 |
| A contribution to the coordination chemistry of (E)-N,N?-bis(2-pyridyl)iminoisoindoline (2-pyimiso): synthesis, characterization, and DFT calculations of trans-[PtCl2(dmso-κS)(2-pyimiso-κN)] | 10.1016/j.poly.2015.09.064 | 2015 |
| Differential pulse voltammetric determination of 4-nitroaniline using a glassy carbon electrode: comparative study between cathodic and anodic quantification | 10.1007/s00706-015-1596-3 | 2015 |
| The non-covalent nature of the molecular structure of the benzene molecule | 10.1039/c3cp55256j | 2014 |
| A quasi-classical trajectory study of the OH+SO reaction: the role of ro-vibrational energy | 10.1039/c4cp01363h | 2014 |
| The Description of Polar Chemical Bonds from the Quantum Mechanical Interference Perspective. | 10.1021/ct500334f | 2014 |
| Multi-reference Hartree-Fock configuration interaction calculations of LiH and Be using a new double-zeta atomic base | 10.1007/s00894-014-2382-6 | 2014 |
| The Nature of the Chemical Bond and Origin of the Inverted Dipole Moment in Boron Fluoride: A Generalized Valence Bond Approach | 10.1021/jp510085r | 2014 |
| Evaluation of Brønsted Sites Inside the H-MOR Employing NH : A Theoretical Study | 10.1021/jp3116287 | 2013 |
| The Interference Energy of C-H and C-C Bonds in Saturated Hydrocarbons: Its Dependence on the Type of Chain and Its Relation to the Bond Dissociation Energy | 10.1021/jp4005746 | 2013 |
| Alkali halide clusters produced by fast ion impact | 10.1016/j.nimb.2011.07.050 | 2012 |
| The role of quantum-mechanical interference and quasi-classical effects in conjugated hydrocarbons | 10.1039/c2cp24125k | 2012 |
| Alkali Halide Nanotubes: Structure and Stability | 10.1021/jp208090j | 2012 |
| Does the H+5 hydrogen cluster exist in dense interstellar clouds? | 10.1002/qua.24110 | 2012 |
| The Connection Between the Upper and the Lower Energy Regions of the Potential Energy Surface of the Ground Electronic State of the HSO2 System | 10.1021/jp302755f | 2012 |
| Optimization of Geometry at Hartree-Fock level Using the Generalized Simulated Annealing | 10.4236/am.2012.330212 | 2012 |
| Effect of the Zeolite Cavity on the Mechanism of Dehydrogenation of Light Alkanes over Gallium-Containing Zeolites | 10.1021/jp201107x | 2011 |
| Influence of oxygen vibrational excitation on HS + O 2 reactive collisions | 10.1002/qua.22135 | 2010 |
| Interference Effect and the Nature of the ?-Bonding in 1,3-Butadiene | 10.1021/jp101785p | 2010 |
| Energy partitioning for generalized product functions: The interference contribution to the energy of generalized valence bond and spin coupled wave functions | 10.1063/1.3085953 | 2009 |
| A Theoretical and Experimental Study of Positive and Neutral LiF Clusters Produced by Fast Ion Impact on a Polycrystalline LiF Target | 10.1021/jp8071684 | 2009 |
| Reformulation in mathematical programming: An application to quantum chemistry | 10.1016/j.dam.2007.08.044 | 2009 |
| An experimental and theoretical description of the (NH3)n−1{NH3-H-H2O}+ cluster ions produced by fast ion bombardment | 10.1016/j.cplett.2009.04.054 | 2009 |
| Membrane-disruptive properties of the bioinsecticide Jaburetox-2Ec: Implications to the mechanism of the action of insecticidal peptides derived from ureases | 10.1016/j.bbapap.2009.09.001 | 2009 |
| Chemical Bonding in the N 2 Molecule and the Role of the Quantum Mechanical Interference Effect - | 10.1021/jp903963h | 2009 |
| Theoretical and Experimental Study of Negative LiF Clusters Produced by Fast Ion Impact on a Polycrystalline 7 LiF Target - | 10.1021/jp905138d | 2009 |
| A density functional study on the nature of the adsorption complex between isobutane and H-ZSM5 and its implication for the mechanism of activation of alkane molecules over H-ZSM5 zeolite | 10.1016/j.apcata.2007.08.034 | 2008 |
| The nature of the chemical bond | 10.1590/S0103-50532008000200007 | 2008 |
| Molecular one-electron properties using the multireference Hartree-Fock CI method | 10.1002/qua.21672 | 2008 |
| Atomic basis sets optimization using the generalized simulated annealing approach: New basis sets for the first row elements | 10.1002/qua.21666 | 2008 |
| Theoretical Study on the Nitration of Methane by Acyl Nitrate Catalyzed by H-ZSM5 Zeolite - | 10.1021/jp801592w | 2008 |
| Molecular properties calculations using the q-integral method | 10.1002/qua.21706 | 2008 |
| Experimental and Theoretical Studies of (CsI) n Cs + Cluster Ions Produced by 355 nm Laser Desorption Ionization | 10.1021/jp8047086 | 2008 |
| A Molecular Dynamics Study of the Correlations between Solvent-Accessible Surface, Molecular Volume, and Folding State | 10.1021/jp066978l | 2007 |
| On the calculated first hyperpolarizability of substituted tri-cyclohexadien-2-yl-amines: Novel targets for experimental research | 10.1016/j.theochem.2007.02.037 | 2007 |
| Solving Hartree-Fock systems with global optimization methods | 10.1209/0295-5075/77/50006 | 2007 |
| Experimental and theoretical characterization of the clusters produced by 337nm UV laser | 10.1016/j.cplett.2007.08.023 | 2007 |
| Characterization of clusters produced by 252Cf fission fragment impact on a N2 ice target | 10.1016/j.chemphys.2007.08.022 | 2007 |
| Characterization of (NH 3 ) n =1 - 6 NH + Clusters Produced by 252 Cf Fragments Impact onto a NH 3 Condensed Target | 10.1021/jp073827p | 2007 |
| A density functional study on the effect of the zeolite cavity on its catalytic activity: The dehydrogenation and cracking reactions of isobutane over HZSM-5 and HY zeolites | 10.1016/j.cplett.2005.10.149 | 2006 |
| A contribution to the coordination chemistry of 2,3,5,6-tetrakis(α-pyridyl)pyrazine (TPP): Synthesis, spectroscopy, electrochemistry, and density-functional study of {[Mo(CO)4]2(μ-TPP)} | 10.1016/j.jorganchem.2005.12.055 | 2006 |
| Theoretical Study on the Dehydrogenation Reaction of Alkanes Catalyzed by Zeolites Containing Nonframework Gallium Species | 10.1021/jp055104g | 2006 |
| Computational study of some benzamidine-based inhibitors of thrombin-like snake venom proteinases | 10.1002/qua.20999 | 2006 |
| Theoretical and Experimental Analysis of Ammonia Ionic Clusters Produced by 252 Cf Fragment Impact on an NH 3 Ice Target | 10.1021/jp0619944 | 2006 |
| Characterization of clusters produced by electronic sputtering | 10.1016/j.cplett.2006.05.044 | 2006 |
| GSA algorithm applied to electronic structure II: UHF-GSA method | 10.1002/qua.21080 | 2006 |
| UV laser induced desorption of CsI and RbI ion clusters | 10.1016/j.apsusc.2005.10.034 | 2006 |
| Theoretical study of the dehydrogenation reaction of ethane catalyzed by zeolites containing non-framework gallium species: The 3-step mechanism×the 1-step concerted mechanism | 10.1016/j.cplett.2005.02.108 | 2005 |
| Laser induced formation of CsI ion clusters analyzed by delayed extraction time-of-flight mass spectrometry | 10.1039/b417732k | 2005 |
| Using an interval branch-and-bound algorithm in the Hartree-Fock method | 10.1002/qua.20588 | 2005 |
| New class of molecules predicted to exhibit non-linear optical properties | 10.1007/s10853-005-2883-x | 2005 |
| On the generalized valence bond description of the anomeric and exo-anomeric effects: an ab initio conformational study of 2-methoxytetrahydropyran | 10.1016/j.carres.2005.07.001 | 2005 |
| A study of amino-protecting groups using the polarizable continuum model (PCM) | 10.1007/s00214-003-0514-7 | 2004 |
| Ground state of the beryllium atom: Reinvestigation based on a proper independent particle model | 10.1002/qua.10866 | 2004 |
| Ab initio conformational maps for disaccharides in gas phase and aqueous solution | 10.1016/j.carres.2003.09.037 | 2004 |
| Dielectric constant and density of water as a function of pressure at constant temperature | 10.1590/s0103-97332004000100006 | 2004 |
| Ab initio conformational maps in the gas phase and aqueous solution for a prototype of the glycosidic linkage | 10.1007/s00214-004-0590-3 | 2004 |
| A DFT study of nitration of benzene by acyl nitrate catalyzed by zeolites | 10.1016/j.cplett.2004.06.009 | 2004 |
| A density functional study of some silver cluster hydrides | 10.1016/j.cplett.2004.04.043 | 2004 |
| Vibrational analysis of small H[sub n][sup +] hydrogen clusters | 10.1063/1.1599350 | 2003 |
| The dehydrogenation and cracking reactions of isobutane over the ZSM-5 zeolite | 10.1016/s0009-2614(03)00611-0 | 2003 |
| Comment on -Thermodynamic cycles and the calculation of pKa? [Chem. Phys. Lett. 367 (2003) 145] | 10.1016/j.cplett.2003.08.083 | 2003 |
| What is Resonance ? | 2003 | |
| On the mechanism of formation of hydrogen ionic clusters | 2003 | |
| Theoretical study on reactions catalyzed by gallium-substituted zeolites | 10.1007/s00214-003-0500-0 | 2003 |
| Clustering of Hydrogen Molecules around a Molecular Cation: The Li (H ) Clusters ( = 1 − 6) | 10.1021/jp013159m | 2002 |
| Computational Chemistry of Acids | 2002 | |
| Searching for quarks: a quantum chemical assisted approach | 10.1080/00268970110101004 | 2002 |
| Generalized Multistructural Method: Theoretical Foundations and Applications | 2002 | |
| A new approach for designing molecules with large hyperpolarizabilities: substituted C36 fullerenes as a test case | 10.1016/S0009-2614(01)00670-4 | 2001 |
| A density-functional study of the dehydrogenation reaction of isobutane over zeolites | 10.1016/s0009-2614(01)00227-5 | 2001 |
| The structure and the thermochemical properties of the H[sub 3][sup +](H[sub 2])[sub n] clusters (n=8-12) | 10.1063/1.1360198 | 2001 |
| The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment | 10.1063/1.1338978 | 2001 |
| The search for a new model structure of beta-Factor XIIa | 10.1023/A:1011128521816 | 2001 |
| The Dehydrogenation Reaction of Light Alkanes Catalyzed by Zeolites | 10.1002/1521-396x(200109)187:1<275::aid-pssa275>3.0.co;2-9 | 2001 |
| Chemical reactions catalyzed by zeolites | 2001 | |
| Ab Initio Calculations of Absolute p K a Values in Aqueous Solution II. Aliphatic Alcohols, Thiols, and Halogenated Carboxylic Acids | 10.1021/jp992103d | 2000 |
| Isomeric structures and energies of H[sub n][sup +] clusters (n=13, 15, and 17) | 10.1063/1.1288381 | 2000 |
| Computer simulations of the adsorption process of light alkanes in high-silica zeolites | 10.1016/S0166-1280(98)00555-7 | 1999 |
| Ab Initio Calculations of Absolute p K a Values in Aqueous Solution I. Carboxylic Acids | 10.1021/jp9836473 | 1999 |
| Reactivity of Alkanes on Zeolites: A Theoretical ab Initio Study of the H/H Exchange | 10.1021/jp990555k | 1999 |
| Modeling enzyme-inhibitor interactions in serine proteases | 10.1002/(sici)1097-461x(1999)74:3<299::aid-qua3>3.0.co;2-k | 1999 |
| Pseudospectral calculation of the gas-phase acidities of aliphatic alcohols | 10.1002/(sici)1097-461x(1999)74:4<417::aid-qua5>3.0.co;2-j | 1999 |
| Theoretical study of arginine-carboxylate interactions | 10.1016/S0166-1280(98)00396-0 | 1999 |
| Effects of pressure on the structure of metmyoglobine: molecular dynamics predictions for pressure unfolding through a molten globule intermediate | 10.1002/pro.5560071107 | 1998 |
| Molecular Dynamics Studies of Ligth Hydrocarbon Diffusion in Zeolites | 1997 | |
| Studies of Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructural Wavefunctions | 1997 | |
| Transition energies and optical oscillator strengths for inner-shell excitations of a quark nitrogen molecule | 10.1016/S0009-2614(97)00995-0 | 1997 |
| Theoretical characterization of the ground state of the alkaline-earth monocarbides: Ordering of the two lower-lying states of the BeC, MgC, and CaC molecules | 10.1002/(sici)1097-461x(1996)60:1<433::aid-qua42>3.0.co;2-a | 1996 |
| Activation of C−H and C−C Bonds by an Acidic Zeolite: A Density Functional Study | 10.1021/jp9523231 | 1996 |
| Theoretical investigation of the methane activation reaction on protonated zeolite from generalized valence-bond plus configuration interaction calculations | 10.1016/s0166-1280(96)04698-2 | 1996 |
| A Comparative Study of the Gas-Phase Acidities of Aliphatic Alcohols and Carboxylic Acids from Generalized Valence Bond and Generalized Multistructural Calculations | 10.1021/jp961120p | 1996 |
| Theoretical determination of the electronic ground state of the MgC molecule | 10.1086/175241 | 1995 |
| The degree of localization of inner-shell excited states of N 2 , CO 2 and C 2 H 2 molecules from generalized multistructural calculations | 10.1088/0953-4075/28/2/001 | 1995 |
| A Generalized Multistructural Description of the Ground-State of the Ozone and Water Molecules | 1995 | |
| Theoretical Description of the Low-Lying States of the Magnesium Carbide | 1995 | |
| Density Functional Theory Calculations of the Transition States for Hydrogen Exchange and Dehydrogenation of Methane by a Broensted Zeolitic Proton | 10.1021/j100100a021 | 1994 |
| A generalized multistructural wave function | 10.1063/1.465364 | 1993 |
| Ground and first excited states of fractionally charged sodium atoms | 10.1002/qua.560480402 | 1993 |
| A generalized multistructural (GMS) description of the photoelectron spectra of the trans-glyoxal molecule | 10.1016/0301-0104(93)80178-c | 1993 |
| An MCSCF+CI calculation of the H3C-AlH and H3CAl-H bond dissociation energies | 10.1016/0166-1280(93)85033-U | 1993 |
| A generalized valence bond + configuration interaction description of the P2O molecule | 10.1016/0166-1280(93)87205-R | 1993 |
| Generalized multistructural calculation of the optical and generalized oscillator strengths for inner-shell excitations in N_{2} | 10.1103/physreva.45.7942 | 1992 |
| A generalized multi-structural wavefunction. The He+2 molecule as an example | 10.1016/0009-2614(91)80021-O | 1991 |
| A CASSCF description of the nπ* singlet and triplet electronic excited states of the trans-glyoxal molecule | 10.1016/0009-2614(91)90381-I | 1991 |
| Ab initio study of the cyclopropane?hydrogen fluoride dimer | 10.1039/ft9918701293 | 1991 |
| Ab initio vibrational spectrum and infrared intensity parameters in hydrogen-bonded systems. Acetylene | 10.1016/0584-8539(91)80180-Q | 1991 |
| Ab initio 13C shielding parameters in acetylene clusters | 10.1016/0009-2614(90)85400-7 | 1990 |
| Photoionization cross sections and dynamic polarizabilities for the lithium atom and positive ion using L^{2} basis sets and correlated wave functions | 10.1103/physreva.42.6608 | 1990 |
| Ab initio magnetic shielding tensors of malonaldehyde | 10.1016/0009-2614(90)85139-4 | 1990 |
| Correlation and relaxation effects on the electron-impact excitation of the Lyman-Birge-Hopfield band of N_{2} | 10.1103/physreva.42.5223 | 1990 |
| Ab initio and configuration interaction calculations of optical oscillator strengths for the N 2 molecule | 10.1088/0953-4075/23/23/001 | 1990 |
| Forca do Oscilador Generalizada para o N2 | 1990 | |
| An MCSCF+CI calculation of the spectroscopic constants of the 2Pi and 4Sigma(-) electronic states of the CH molecule | 1990 | |
| Theoretical characterization of a new nd Rydberg series of the trans 1,3 butadiene molecule | 10.1063/1.454328 | 1988 |
| The multiphoton spectra of the 1,3- | 10.1139/v88-446 | 1988 |
| AB initio and configuration interaction calculations for some σ → π* superexcited states of the trans-1,3-butadiene molecule | 10.1016/0009-2614(87)80113-6 | 1987 |
| Efeitos da polarizacão no processo de absorcão simultânea de dois fótons por moléculas caoticamente orientadas | 1985 | |
| Energias de transicão usando funcões de onda correlacionadas com configuracões selecionadas pelo metod Bk cumulativo | 1985 | |
| Calculation of Photoionization Cross-Section and Dynamic Polarizability using square integrable basis sets and correlated wavefunctions | 1985 | |
| Comments on the Rydberg states of all-trans-1,3,5-hexatriene molecule | 10.1021/j100258a055 | 1985 |
| Photoelectron spectra of some dipeptides containing glycine | 10.1016/0368-2048(84)80046-8 | 1984 |
| The polarization dependence of two-photon absorption rates for randomly oriented molecules | 10.1016/0301-0104(83)80007-x | 1983 |
| CumulativeBK approximation as a method to select configurations forCI calculations of transition energies | 10.1002/qua.560230324 | 1983 |
| The Rydberg states of trans-1,3-5-hexatriene from ab initio and configuration interaction calculations | 10.1016/0301-0104(80)85117-2 | 1980 |
| The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations | 10.1016/0301-0104(80)85116-0 | 1980 |
| The excited electronic states of all-trans-1,3,5-hexatriene | 10.1016/0009-2614(79)80014-7 | 1979 |
| The valence electronic excited states of trans-1,3-butadiene and trans, trans-1,3,5-hexatriene from generalized valence bond and configuration interact | 10.1016/0301-0104(79)85001-6 | 1979 |
| The photodetachment cross section of the negative hydrogen ion | 10.1103/physreva.16.1559 | 1977 |
| Some applications of excited-state-excited-state transition densities | 10.1103/physreva.11.1168 | 1975 |
| Estudo da interacão entre compostos carbonilados e tiocarbonilados com aminas terciárias | 1968 |
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