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Marcelo Miranda

Member of the Computational Chemistry and Chemical Physics group

Contact details

Room: 2.92a
Tel: +44 (0)113 3436332


Reaction dynamics
Molecular collisions
Quantum information theory

Photograph of Marcelo Miranda

Research interests

We use theoretical and computational methods to study chemical reaction dynamics, the branch of chemistry concerned with the dynamical process of transformation of reagents into products in the course of a chemical reaction. We try to explain what makes chemical reactions happen, how they proceed, what factors influence them, and when and how it is possible to exert control over a molecular collision and its outcome.

Our present research considers reaction dynamics at its deepest, most detailed level. We study the molecular mechanisms of elementary reactions (one-step reactions in the language of chemical kinetics) under single collision conditions, adopting both time-dependent and time-independent points of view. We are particularly interested in the influence of stereochemical effects on reaction mechanisms, and on how the reaction stereodynamics relates to the internal (quantum) states of reagents and products and their collision or recoil energy. The goals here are (i) to obtain the most complete understanding of the making and breaking of bonds in chemical reactions, and (ii) to find ways in which one can control them.

We are also interested in the quantum geometry and the quantum information of collision processes, whether reactive or not. This is a two-way avenue. On one hand, quantum geometry and information provide new perspectives and new insight into molecular collisions. On the other, molecular collisions have potential to work as excellent systems for the testing and practical application of the two theories.

Marcelo is a member of CCP6, the Collaborative Computational Project on Heavy Particle Dynamics

Useful links

Group pages   


Brouard M, Chadwick H, Eyles CJ, Hornung B, Nichols B, Aoiz FJ, Jambrina PG, Stolte S, De Miranda MP Rotational alignment effects in NO(X) Ar inelastic collisions: A theoretical study Journal of Chemical Physics 138 -, 2013
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Herraez-Aguilar D, Jambrina PG, Aldegunde J, Saez-Rabanos V, de Miranda MP, Aoiz FJ The reactive collision mechanism evinced: stereodynamical control of the elementary Br + H-2 ->H + HBr reaction PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15 13513-13522, 2013

De Miranda MP, Gordon SDS, Aldegunde J The influence of antieigenvalues and antieigenvectors on the correlation between the polarizations of reagents and products of molecular collisions Molecular Physics 110 1883-1892, 2012
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Jambrina PG, Aldegunde J, De Miranda MP, Sáez-Rábanos V, Aoiz FJ Three-vector correlation in statistical reactions: The role of the triatomic parity Physical Chemistry Chemical Physics 14 9977-9987, 2012
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Jambrina PG, Kłos J, Aoiz FJ, De Miranda MP New findings regarding the NO angular momentum orientation in Ar-NO( 2Π 1/2) collisions Physical Chemistry Chemical Physics 14 9826-9837, 2012
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Miranda MP, Del Rio R, Del Valle MA, Faundez M, Armijo F Use of fluorine-doped tin oxide electrodes for lipoic acid determination in dietary supplements Journal of Electroanalytical Chemistry 668 1-6, 2012
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Aldegunde J, Aoiz FJ, Gonzalez-Sanchez L, Jambrina PG, de Miranda MP, Saez-Rabanos V Orientation effects in Cl+H-2 inelastic collisions: characterization of the mechanisms PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 2911-2920, 2012

Aldegunde J, Jambrina PG, de Miranda MP, Rabanos VS, Aoiz FJ Stereodynamics of the F plus HD(v=0, j=1) reaction: direct vs. resonant mechanisms PHYS CHEM CHEM PHYS 13 8345-8358, 2011

Henkelis JJ, Jones LF, de Miranda MP, Kilner CA, Halcrow MA Two heptacopper(II) disk complexes with a [Cu(7)(μ(3)-OH)(4)(μ-OR)(2)](8+) core. Inorg Chem 49 11127-11132, 2010
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Pessoa de Miranda M, Aoiz FJ Stereodynamics: Orientation and Alignment in Chemistry In Tutorials in Molecular Reaction Dynamics , 2010

Lemeshko M, Jambrina PG, de Miranda MP, Friedrich B Communications: When diffraction rules the stereodynamics of rotationally inelastic collisions J CHEM PHYS 132 -, 2010

Aldegunde J, Jambrina PG, Saez-Rabanos V, de Miranda MP, Aoiz FJ Quantum mechanical mechanisms of inelastic and reactive H + D-2(v=0, j=2) collisions PHYS CHEM CHEM PHYS 12 13626-13636, 2010

de Miranda MP, Kendrick BK Single-Parameter Quantification of the Sensitivity of a Molecular Collision to Molecular Polarization J PHYS CHEM A 113 14943-14951, 2009

Aoiz FJ, Brouard M, Eyles CJ, Klos J, de Miranda MP The collisional depolarization of (2S+1)Sigma radicals by closed shell atoms: Theory and application to OH(A (2)Sigma(+))+Ar J CHEM PHYS 130 -, 2009

Da Rocha UN, Tótola MR, Pessoa DMM, Júnior JTA, Neves JCL, Borges AC Mobilisation of bacteria in a fine-grained residual soil by electrophoresis Journal of Hazardous Materials 161 485-491, 2009
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Wilkinson I, de Miranda MP, Whitaker BJ Photodissociation of NO2 in the (2) B-2(2) state: The O(D-1(2)) dissociation channel JOURNAL OF CHEMICAL PHYSICS 131 -, 2009
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de Miranda MP, Aoiz FJ, Rabanos VS, Lique F, Alexander MH PHYS 31-Electronic polarization effects in the dynamics of the F/F*+ H-2 reaction ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235 , 2008

de Miranda MP, Alenquer M, Marques S, Rodrigues L, Lopes F, Bustelo XR, Simas JP The Gammaherpesvirus m2 Protein Manipulates the Fyn/Vav Pathway through a Multidocking Mechanism of Assembly PLOS ONE 3 -, 2008

Aldegunde J, Aoiz FJ, de Miranda MP Quantum mechanical limits to the control of atom-diatom chemical reactions through the polarisation of the reactants PHYS CHEM CHEM PHYS 10 1139-1150, 2008

Aoiz FJ, Herrero VJ, Pessoa de Miranda M, Saez Rabanos V Constraints at the transition state of the D + H2reaction; quantum bottlenecks vs. stereodynamics Physical Chemistry, Chemical Physics: a journal of European Chemical Societies 9 5367-5373, 2007

Jones LF, Kilner CA, Pessoa de Miranda M, Wolowska J, Halcrow MA A hexacopper fluoro metallacrown cavitand and its alkali metal complexes Angewandte Chemie - International Edition 46 4073-4076, 2007

Aldegunde J, Aoiz FJ, Saez Rabanos V, Kendrick BK, Pessoa de Miranda M The canonical and other mechanisms of elementary chemical reactions Physical Chemistry, Chemical Physics: a journal of European Chemical Societies 9 5794-5808, 2007

Aldegunde J, Alvarino JM, Pessoa de Miranda M, Saez-Rabanos V, Aoiz FJ Mechanism and control of the F+H2reaction at low and ultralow collision energies Journal of Chemical Physics 125 pp.133104-, 2006

Rodrigues L, de Miranda MP, Caloca MJ, Bustelo XR, Simas JP Activation of vav by the gammaherpesvirus M2 protein contributes to the establishment of viral latency in B lymphocytes J VIROL 80 6123-6135, 2006

Aldegunde J, Alvarino JM, Kendrick BK, Rabanos VS, de Miranda MP, Aoiz FJ Analysis of the H+D-2 reaction mechanism through consideration of the intrinsic reactant polarisation PHYS CHEM CHEM PHYS 8 4881-4896, 2006

Aldegunde J, Pessoa de Miranda M, Haigh JM, Kendrick BK, Saez-Rabanos V, Aoiz FJ How Reactants Polarization Can Be Used to Change and Unravel Chemical Reactivity Journal of Physical Chemistry A 109 6200-6217, 2005

Aoiz FJ, Banares L, Pessoa de Miranda M Stereodynamics of simple reactions: How does the direction of the initial rotation control the reactivity Abstracts of Papers of the American Chemical Society 227 pp.175-, 2005

Pessoa de Miranda M, Aoiz FJ, Rabanos VS, Brouard M Spatial distributions of angular momenta in quantum and quasiclassical stereodynamics Journal of Chemical Physics 121 9830-9843, 2004

Pessoa de Miranda M, Aoiz FJ Interpretation of Quantum and Classical Angular Momentum Polarization Moments Physical Review Letters 93 pp.083201-, 2004

Aoiz FJ, Banares L, Miranda MP Stereodynamics of simple reactions: How does the direction of the initial rotation control the reactivity ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 227 , 2004

Liu X, McAllister JA, Pessoa de Miranda M, McInnes EJL, Kilner CA, Halcrow MA Reactions of copper(II) salts with 3{5}-tert-butylpyrazole: Double-cubane complexes with bound exogenous anions, and a novel pyrozole coordination mode Chemistry a European journal 10 1827-1837, 2004

Liu X, Pessoa de Miranda M, McInnes EJL, Kilner CA, Halcrow MA Antisymmetric exchange in two tricopper(II) complexes containing a Cu-3(mu(3)-OMe (5+) core Dalton Transactions 59-64, 2004

Beddard GS, Halcrow MA, Hitchman MA, Pessoa de Miranda M, Simmons CJ, Stratemeier H Interpretation of the temperature dependence of the crystal structure of [CuL2][BF4]2(L = 2,6-dipyrazol-1-ylpyridine) Dalton Transactions 5 1028-1032, 2003

Agudo JAG, Cubero MTG, Benito GG, Miranda MP Removal of coloured compounds from sugar solutions by adsorption onto anionic resins: equilibrium and kinetic study SEP PURIF TECHNOL 29 199-205, 2002

Liu XM, McAllister JA, de Miranda MP, Whitaker BJ, Kilner CA, Thornton-Pett M, Halcrow MA Supramolecular templating of the double-cubane [{Cu-3(Hpz(tBu))(6)(mu(3)-Cl)(mu(3)-OH)(3)}(2)Cu]Cl-6 (Hpz(tBu)=5-tert-butylpyrazole) ANGEW CHEM INT EDIT 41 756-+, 2002

Liu X, McAllister JA, Pessoa de Miranda M, Whitaker JBC, Kilner CA, Thornton-Pett MA, Halcrow MA Supramolecular templating of the double-cubane {Cu- 3(Hpz(tBu))(6)(mu(3)-CI)(mu(3)-OH(3)}(2)Cu CI-6 (Hpz(tBu)=5- tert-butylprazole Angewandte Chemie: International Edition 41 756-758, 2002

Liu X, McLaughlin AC, Pessoa de Miranda M, McInnes EJL, Kilner CA, Halcrow MA A cyclic hexacopper(II) fluoro complex that encapsulates two fluoride anions Chemical Communications 2978-2979, 2002

Clancy R, Askanase AD, Chopelas B, Azar N, Miranda MP, Buyon JP Pivotal role of human fetal cardial fibroblasts in the pathogenesis of autoantibody-associated congenital heart block ARTHRITIS RHEUM 44 S160-S160, 2001

Aoiz FJ, Banares L, Castillo JF, Martinez-Haya B, de Miranda MP The stereodynamics of the O(D-1) plus HD reaction on the ground 1 (1)A ' and excited 1 (1)A '' potential energy surfaces J CHEM PHYS 114 8328-8338, 2001

Barratt MD, Castell JV, Pessoa de Miranda M Development of an expert system rulebase for the prospctive identification of photoallergens Journal of Photochemistry and Photobiology, B: Biology 58 54-61, 2000

Pessoa de Miranda M, Aoiz FJ, Banares L, Rabanos VS A unified quantal and classical description of the stereodynamics of elementary chemical reactions: State-resolved k-k/-j/vector correlation for the H D2(v=0, j=0) reaction Journal of Chemical Physics 111 5368-5383, 1999

Pessoa de Miranda M, Pogrebnya SK, Clary DC Quantum stereodynamics of four-atom reactions: theory and application to H + OH<->H O + H Faraday Transactions 113 119-132, 1999

Pessoa de Miranda M, Clary DC, Castillo JF, Manolopoulos DE Using quantum rotational polarization moments to describe the stereodynamics of the H D2(v=0, j=0) ->HD(v/,j/) D reaction Journal of Chemical Physics 108 3142-3153, 1998

Pessoa de Miranda M, Clary DC Quantum dynamical stereochemistry of atom-diatom reactions Journal of Chemical Physics 106 4509-4521, 1997