Vibrational infrared and Raman spectra of HCOOH from variational computations

Authors: G. Avila, A. Martín Santa Daría, E. Mátyus

Ref. Phys. Chem. Chem. Phys.,  (2023)   https://doi.org/10.1039/D3CP00541K

Bioluminescence, Photophysical, Computational and Molecular Docking Studies of Fully Conformationally Restricted Enamine Infraluciferin

Authors: C. Chang, S. Gómez, D. M. Fontaine, P. Fikas, B. R. Branchini, and J. C. Anderson

Ref. Org. Biomol. Chem., 21, 2941-2949, (2023)   https://doi.org/10.1039/D3OB00247K

Cold collisions of ro-vibrationally excited D2 molecules

Authors: J. Croft, P. G. Jambrina, F. J. Aoiz, H. Guo, N. Balakrishnan

Ref. J. Phys. Chem. A, 127(7), 1619-1627, (2023)   https://doi.org/10.1021/acs.jpca.2c08855

The CH-3 Sigma+ Anion: Inelastic Rate Coefficients from Collisions with He at Interstellar Conditions

Authors: J. A. de la Fuente, C. Sanz-Sanz, L. Gonzalez-Sanchez, E. Yurtsever, R. Wester, and F. A. Gianturco

Ref. J. Phys. Chem. A, 130(3), 033002, (2023)   https://doi.org/10.1021/acs.jpca.2c08021

Stereodynamical Control of Cold Collisions between Two Aligned D2 Molecules

Authors: Pablo G. Jambrina, J. F. E. Croft, J. Zuo, H. Guo, N. Balakrishnan, F. J. Aoiz

Ref. Phys. Rev. Lett., 130(3), 033002, (2023)   https://doi.org/10.1103/PhysRevLett.130.033002

Do we need delocalised wavefunctions in the excited state dynamics of 1,1-difluoroethylene?

Authors: S. Gómez, N. Singer, G. A. Worth, L. González

Ref. Canadian Journal of Chemistry, (2023)   https://doi.org/10.1139/cjc-2022-0267

Rotational state-changes in C5N− by collisions with He and H2

Authors: R. Biswas, K. Giri, L. González-Sánchez, F. A. Gianturco, U. Lourderaj, N. Sathyamurthy, A. Veselinova, E. Yurtsever, R. Wester

Ref. Monthly Notices of the Royal Astronomical Society, 522 (4), 5775–5787 (2023) https://doi.org/10.1093/mnras/stad1261

Spin-Forbidden addition of molecular oxygen to stable enol intermediates-decarboxylation of 2-Methyl-1-tetralone-2-carboxylic acid

Authors: P. Ortega, S. Gil-Guerrero, L. González-Sánchez, C. Sanz-Sanz and P. G. Jambrina

Ref. Int. J. Mol. Sci., 24(8), 7424 (2023)   https://doi.org/10.3390/ijms24087424

Inelastic collision dynamics of oriented NO molecules with Kr atoms

Authors: C. G. Heid, I. P. Bentham, R. Gheorghe, P. G. Jambrina, F. J. Aoiz, and M. Brouard

Ref. Mol. Phys. 120, e1946607,(2022)   https://doi.org/10.1080/00268976.2021.1946607

NHC-catalysed [3 + 2]-asymmetric annulation between pyrazolin-4,5-diones and enals: synthesis of novel spirocyclic pyrazolone γ-butyrolactones and computational study of mechanism and stereoselectivity

Authors: M. Gil-Ordóñez, A. Maestro, P. Ortega, P. G. Jambrina, J. M. Andrés

Ref. Org. Chem. Front.  9, 420-427 (2022)   https://doi.org/10.1039/D1QO01462E

Stereodynamic control of cold rotationally inelastic CO + HD collisions

Authors: P. G. Jambrina, J. F. E. Croft, N. Balakrishnan, F. J. Aoiz

Ref. Phys. Chem. Chem. Phys.  23, 19364-19374 (2021)   https://doi.org/10.1039/D1CP02755G

Quantum study of reaction O(³P) +H₂(v,j) -> OH + H: OH formation in strongly UV-irradiated gas

Authors: A. Veselinova, M. Agúndez, J. R. Goicoechea, M. Menéndez, A. Zanchet, E. Verdasco, P. G. Jambrina, and F. J. Aoiz

Ref. A&A 648, A76 (2021)  https://doi.org/10.1051/0004-6361/202140428

The Role of Conserved Residues in the DeDDH Motif: The Proton-Transfer Mechanism of HIV-1 RNase H

Authors: Simon L. Dürr, Olga Bohuszewicz, Dénes Berta, Reynier Suardiaz, Pablo G. Jambrina, Christine Peter, Yihan Shao, and Edina Rosta

Ref. ACS catal. 2021, 11, 7915-7927  https://doi.org/10.1021/acscatal.1c01493

DpgC‐Catalyzed Peroxidation of 3,5‐Dihydroxyphenylacetyl‐CoA (DPA‐CoA): Insights into the Spin‐Forbidden Transition and Charge Transfer Mechanisms

Authors: Pablo Ortega, Alexandre Zanchet, Cristina Sanz-Sanz, Susana Gómez-Carrasco, Lola González-Sánchez, Pablo G. Jambrina

Ref. Chem. Eur. J. 21, 1700-1712 (2021)  https://doi.org/10.1002/chem.202002993

Multi and single-reference methods for the analysis of multi-state peroxidation of enolates

Authors: P. Ortega,  S. Gil-Guerrero,  A. Veselinova,  A. Zanchet,  L. González-Sánchez,  P. G. Jambrina, and  C. Sanz-Sanz

Ref. J. Chem. Phys. 154, 144303 (2021)  https://aip.scitation.org/doi/10.1063/5.0046906.

Controlling the Spin–Orbit Branching Fraction in Molecular Collisions

Authors: C. G. Heid, I. P. Bentham, V. Walpole, P. G. Jambrina, F. J. Aoiz, M. Brouard

Ref. J. Phys. Chem. Lett. 12, 310-316 (2021)  https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02941

Vibrational Quenching of CN– in Collisions with He and Ar

Authors: Barry Mant,  Ersin Yurtsever,  Lola González-Sánchez,  Roland Wester,  and Franco A. Gianturco

Ref. J. Chem. Phys. 154, 084305 (2021)  https://doi.org/10.1063/5.0039854

Energy-transfer quantum dynamics of HeH+ with He atoms: Rotationally inelastic cross sections and rate coefficients

Authors: F. A. Gianturco,K. Giri,L. González-Sánchez,E. Yurtsever,N. Sathyamurthy, and R. Wester

Ref. J. Chem. Phys. 154, 054311 (2021) https://doi.org/10.1063/5.0040018

Dynamics of HeHHe+ Rotational State Changes Induced by Collision with He: A Possible New Path in Early Universe Chemistry

Authors: González-Sánchez, Lola; Yurtsever, Ersin; Wester, Roland; Gianturco, Francesco

Ref. The Journal of Physical Chemistry A, under revision (2021)

Probing the location of the unpaired electron in spin–orbit changing collisions of NO with Ar

Authors: C. G. Heid, I. P. Bentham, V. Walpole, R. Gheorghe, P. G. Jambrina, F. J. Aoiz, M. Brouard

Ref. Phys. Chem. Chem. Phys. 22, 22289-22301 (2020) https://doi.org/10.1039/D0CP04228E

A Novel Cytotoxic  Conjugate Derived from the Natural Product Podophyllotoxin as a Direct-Target Protein Dual Inhibitor

Authors:  AP Hernández, P. Díez, P. A. García, M. Pérez-Andrés, P. Ortega, P. G. Jambrina, D. Díez, M. A. Castro, M. Fuentes

Ref. Molecules 25, 4258 (2020) https://doi.org/10.3390/molecules25184258

Unveiling shape resonances in H + HF collisions at cold energies

Authors: P. G. Jambrina, L. González-Sánchez, M. Lara, M. Menéndez, F. J. Aoiz

Ref. Phys. Chem. Chem. Phys.  22, 24943-24950 (2020) https://doi.org/10.1039/D0CP04885B

Thermalisation of  C_{2 with noble gases in cold ion traps}

Authors: Barry P. Mant, Franco A. Gianturco, Roland Wester, Lola González-Sánchez, Ersin Yurtsever

Ref. International Journal of Mass Spectrometry 457, 116426 (2020) https://doi.org/10.1016/j.ijms.2020.116426

Collision-driven state-changing efficiency of different buffer gases in cold traps: He(1S), Ar (1S) and p-H2(1Σ) on trapped CN−(1Σ)t

Authors: Lola González-Sánchez, Ersin Yurtsever, Barry P. Mant, Roland Wester and Franco A. Gianturco

Ref.Phys. Chem. Chem. Phys., (2021), Advance Article https://doi.org/10.1039/D0CP03440A

_{Signature of shape resonances on the differential cross sections of the S(¹D) + H2 reaction}

Authors: P. G. Jambrina, M. Lara, F. J. Aoiz

Ref. J. Chem. Phys. 154, 124304 (2021) https://aip.scitation.org/doi/full/10.1063/5.0042967

Ro-vibrational quenching of C₂^– anions in collisions with He, Ne, and Ar atoms 

Authors: Barry P. Mant, Franco A. Gianturco, Roland Wester, Ersin Yurtsever, Lola González-Sánchez

Ref. Phys. Rev. A 102, 062810 (2020) https://doi.org/10.1016/j.ijms.2020.116426

Rotational state-changing collisions of C₂H⁻ and C₂N⁻ anions with He under interstellar and cold ion trap conditions: a computational comparison

Authors: Jan Franz, Barry Mant, Lola González-Sánchez, Roland Wester

Ref. J. Chem. Phys., 152, 234303 (2020), DOI: doi.org/10.1063/5.0011585

Rotationally inelastic collisions of CN⁻ with He: Computing cross sections and rates in the Interstellar Medium

Authors: L Gonzalez-Sanchez, Barry P. Mant, Roland Wester and Franco A. Gianturco

Ref.Astrophysical Journal, 897, 75 (2020) DOI: 10.3847/1538-4357/ab94a0

Photodetachment in cold ion traps Rotational state selective C₂H^– losses from quantum dynamics

Authors: Barry P. Mant, Markus Notzold, Lola Gonzalez-Sanchez, Roland Wester, Francesco Antonio Gianturco

Differential cross sections and collision-induced rotational alignment in inelastic scattering of NO (X) by Xe

Authors: Brouard, H. Chadwick, S. D. S. Gordon, C. G. Heid, B. Hornung, B. Nichols, J. Klos, P. G. Jambrina, F. J. Aoiz

Ref. Chin. J. Chem. Phys., 33, 217-233, (2020),  DOI: doi.org/10.1063/1674-0068/cjcp2002020

Antileishmanial activity of terpenylquinones on Leishmania infantum and their effects on Leishmania topoisomerase IB

Authors: Pérez-Pertejo, J. M. Escudero-Martínez, R. M. Reguera, R. Balaña-Fouce, P. A. García, P. G. Jambrina, A. San-Feliciano, M. A. Castro

Ref. Int. J. Parasitol.-Drugs Drug Resist., 33, 217-233, (2020), DOI:doi.org/10.1016/j.ijpddr.2019.10.004

Asymmetric [3+2] cycloaddition reaction of a chiral cyclic nitrone for the synthesis of new tropane alkaloids  

Authors: Esteban, I. Izquierdo, N. García, M. J. Sexmero, N. M. Garrido, I. S. Marcos, F. Sanz, P. G. Jambrina, P. Ortega, D. Díez

Ref. Tetrahedron., 76, 130764, (2020), DOI:doi.org/10.1016/j.tet.2019.130764

Collisional Quantum Dynamics for MgH⁻(¹Σ⁺) With He as a Buffer Gas: Ionic State-Changing Reactions in Cold Traps

Authors: Lola González-Sánchez, Susana Gómez-Carrasco, Alberto M Santadaría, Roland Wester, Francesco A Gianturco        

Ref. Frontiers in chemistry 7,      64 (2019) DOI: 10.3389/fchem.2019.00064

Competing Dynamical Mechanisms in Inelastic Collisions of H+ HF

Authors: Pablo G Jambrina, Lola González-Sánchez, Jesús Aldegunde, Vicente Saez-Rabanos, F Javier Aoiz

Ref. The Journal of Physical Chemistry A          123, 9079-9088 (2019) DOI: 10.1021/acs.jpca.9b07272

Modeling state-selective photodetachment in cold ion traps: Rotational state “crowding” in small anions

Authors: FA Gianturco, L González-Sánchez, BP Mant, R Wester

Ref. The Journal of Chemical Physics     151, 144304 (2019) DOI: 10.1063/1.5123218

Magnetic Feshbach resonances in ultracold collisions between Cs and Yb atoms    

Authors: C. Yang, Matthew D. Frye , A. Guttridge, Jesus Aldegunde, Piotr S. Zuchowski, Simon L. Cornish and Jeremy M. Hutson

Ref. Physical Review A 100, 022704 (2019) DOI: 10.1103/PhysRevA.100.022704

Steric Effects in the Inelastic Scattering of NO(X) plus Ar: Side-on Orientation

Authors: Walpole, C. G. Heid, P. G. Jambrina, F. J. Aoiz, M. Brouard

Ref. The Journal of Physical Chemistry A 123, 8787-8806 (2019) DOI: 10.1021/acs.jpca.9b07264

New global potential energy surfaces of the ground ³A′ and ³A″ states of the O(³P) + H₂ system

Authors: Zanchet, M. Menéndez, P. G. Jambrina, and F. J. Aoiz

Ref. The Journal of Chemical Physics     151, 094307 (2019) DOI: 10.1063/1.5111844

New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(³P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results

Authors: , P. G. Jambrina, A. Zanchet, E. Verdasco, Y. V. Suleimanov, and F. J. Aoiz

Ref. Journal of Physical Chemistry A          123, 7920-7931 (2019) DOI: 10.1021/acs.jpca.9b06695

Kinetics Of The H + CH₂ → CH + H₂ Reaction At Low Temperature

Authors: , P. G. Jambrina, A. Lagana

Ref. Journal of Physical Chemistry A          123, 7408-7419 (2019) DOI: 10.1021/acs.jpca.9b06212

Stereodynamical Control of a Quantum Scattering Resonance in Cold Molecular Collisions

Authors: G. Jambrina, J. F. E. Croft, H. Guo, M. Brouard, N. Balakrishnan, F. J. Aoiz

Ref. Review Letters       123, 043401 (2019) DOI: 10.1103/PhysRevLett.123.043401

Side-impact collisions of Ar with NO

Authors: Cornelia G. Heid, V. Walpole, M. Brouard, P. G. Jambrina, F. J. Aoiz

Ref. Nature Chemistry 11, 662-668 (2019) https://www.nature.com/articles/s41557-019-0272-3

Unexpected dynamical effects change the lambda-doublet propensity in the tunneling region for the O(³P) + H₂ reaction

Authors: G. Jambrina, A. Zanchet, M. Menéndez, V. J. Herrero, and F. J. Aoiz

Ref. Physical Chemistry Chemical Physics 21, 25389-25396 (2019) DOI: 10.1039/c9cp04690a

On the Stability of Cu 5 Catalysts in Air Using Multireference Perturbation Theory

Authors: Alexandre Zanchet, Patricia Lopez-Caballero, Alexander O. Mitrushchenkov, David Buceta, Manuel Arturo Loopez-Quintela, Andreas W. Hauser, and María Pilar de Lara-Castells

Ref. Journal of Physical Chemistry C 123,   27064−27072 (2019) DOI: 10.1021/acs.jpcc.9b08378

How reactant polarization can be used to change the effect of interference on reactive collisions

Authors: G. Jambrina, M. Menéndez, A. Zanchet, E. García, and F. J. Aoiz

Ref. Physical Chemistry Chemical Physics         21, 14012-14022 (2019)      DOI: 10.1039/c8cp06892e

Ultracold molecules for quantum simulation: rotational coherences in CaF and RbCs

Authors: A. Blackmore, L.Caldwell, P.D. Gregory , E.M. Bridge , R.Sawant , J. Aldegunde, J. Mur-Petit , D. Jaksch , J. M. Hutson, B. E. Sauer, M. R. Tarbutt and S. L . Cornish

Ref. Quantum Science and Technology 4, 014010 (2018) DOI: 10.1088/2058-9565/aaee35

Collisional cooling of internal rotation in MgH⁺ ions trapped with He atoms: Quantum modeling meets experiments in Coulomb crystals

Authors: González-Sánchez, R. Wester, F.A. Gianturco

Ref. Physical Review A 98, 053423 (2018) DOI: 10.1103/PhysRevA.98.053423

Modeling Quantum Kinetics in Ion Traps: State-changing Collisions for OH⁺(³Σ⁻) Ions with He as a Buffer Gas

Authors: González-Sánchez, R. Wester, F.A. Gianturco

Ref. Chem. Phys. Chem. 19,1866 (2018) DOI: 10.1002/cphc.201800119

Rotational ‘cooling’ and ‘heating’ of OH⁺(³Σ⁻) by collisions with He: quantum dynamics revealing propensity rules under ion trap conditions

Authors: González-Sánchez, R. Wester, F.A. Gianturco

Ref. Mol. Phys. 116, 2686 (2018) DOI: 10.1080/00268976.2018.1442597

Non-intuitive rotational reorientation in collisions of NO(A²Σ⁺) with Ne from direct measurement of a four-vector correlation

Authors: Sharples, J. Leng, T. Luxford, K. McKendrick, P. G. Jambrina, F. J. Aoiz, D. Chandler, M. Costen

Ref. Nature Chemistry 10, 1148-1153 (2018) DOI: 10.1038/s41557-018-0121-9

A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H₂ + H₃⁺ →  H₃⁺ + H₂ Reaction

Authors: Y.V. Suleimanov, A. Aguado, S. Gomez-Carrasco, O. Roncero

Ref. Journal of Physical Chemistry Letters  9, 2133-2137 (2018) DOI: 10.1021/acs.jpclett.8b00783

Diastereoselective Synthesis of 7,8-Carvone Epoxides

Authors: Pombal, I. E. Tobal, A. M. Roncero, J. M. Rodilla, N. M. Garrido, F. Sanz, A. Esteban, J. Tostado, R. F. Moro, M. J. Sexmero, P. G. Jambrina, D. Díez

Ref. Catalysts., 8, 250, (2018), DOI:doi.org/10.3390/catal8060250

L-Doublet Propensities for Reactions on Competing A‘ and A» Potential Energy Surfaces: O(³P) + N₂ and O(³P) + HCl

Authors: G. Jambrina, M. Menéndez, A. Zanchet, E. García, F. J. Aoiz

Ref. Phys. Chem. A, 122, 2739-2750, (2018), DOI:doi.org/10.1021/acs.jpca.7b11826

Angular momentum-scattering angle quantum correlation: a generalized deflection function

Authors: G. Jambrina, M. Menéndez, F. J. Aoiz

Ref. Chem. Sci., 21, 4837-4850, (2018), DOI:doi.org/10.1039/C7SC05489K

Hyperfine structure of ²Σ molecules containing alkaline-earth-metal atoms

Authors: Aldegunde J, Hutson. J. M.

Ref. Physical Review A 97, 042505 (2018) DOI: 10.1103/PhysRevA.97.042505

Investigating the electronic properties and structural features of MgH and of MgH^– anions

Authors: González-Sánchez, S. Gómez-Carrasco, A.M. Santadaria, F.A. Gianturco, R. Wester

Ref. Phys. Rev.  A  96, 042501-1042506 (2017) DOI: 10.1103/PhysRevA.96.042501

ac Stark effect in ultracold polar ⁸⁷Rb¹³³Cs molecules

Authors: D. Gregory, J. A. Blackmore, J. Aldegunde, J. M. Hutson, S. L. Cornish

Ref. Phys. Rev.  A  96, 021402(R) (2017) DOI: 10.1103/PhysRevA.96.021402

Hyperfine structure of alkali-metal diatomic molecules

Authors: Aldegunde, J. M. Hutson

Ref. Phys. Rev.  A  96, 042506 (2017) DOI: 10.1103/PhysRevA.96.042506

The dynamics of the Hg + Br₂ reaction: elucidation of the reaction mechanism for the Br exchange reaction

Authors: P.G. Jambrina,  M. Menéndez, F. J. Aoiz

Ref. Phys. Chem. Chem. Phys. 19, 16433-16445 (2017) DOI: 10.1039/c7cp01871a

Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations

Authors: Sharma, P.G. Jambrina, M. Kaukonen, E. Rosta, P. R. Rich

Ref. Proc. Nat. Ac. Sci. USA 96, E10339-E10348 (2017) DOI: 10.1073/pnas.1708628114

A Quantum Mechanical Study of the k-j and k’-j’ vector correlations for the H+LiH → Li + H2 reaction

Authors: W. Huran, L. González-Sánchez, S. Gómez-Carrasco, J. Aldegunde

Ref. . Chem. A 121, 1535-1543 (2017) DOI: 10.1021/acs.jpca.6b10094

Impact of the Long-Range interaction on the efficiency of the Li+ClH → LiCl + H reaction

Authors: García, P.G. Jambrina, A. Laganá

Ref. Phys. Chem. A 121, 6349-6356 (2017) DOI: 10.1021/acs.jpca.7b03079

«Computational tools for the study of biomolecules»

Authors: P. G. Jambrina, J. Aldegunde

Ref. in M. Martin, M. Eden, N. Chemmangattuvalappil (Eds): Tools for chemical product design: From consumer products to biomedicine , https://doi.org/10.1016/B978-0-444-63683-6.00020-4

State-changing processes for ions in cold traps: LiH^– molecules colliding with He as a buffer gas

Authors: González-Sańchez, F.A. Gianturco, R. Wester

Ref. Journal of Physics B 49, 235201 (2016) DOI111111

Measurement of the binding energy of ultracold Rb⁸⁷Cs¹³³ molecules using an offset-free optical frequency comb

Authors: P. K. Molony, A. Kumar, P. D. Gregory, R. Kliese, T. Puppe, C. R. Le Sueur, J. Aldegunde, J. M. Hutson S. L. Cornish

Ref. Physical Review A 94, 022507 (2016)  DOI:10.1103/PhyrevA.94.022507  

Controlling the rotational and hyperfine state of ultracold Rb⁸⁷Cs¹³³ molecules

Authors:P. D. Gregory, J. Aldegunde, J. M. Hutson and S. L. Cornish

Ref.Physical Review A 94, 041403 (2016)  DOI:10.1103/PhysRevA.94.041403 

Product lambda-doublet ratios as an imprint of chemical reaction mechanism

Authors:P. G. Jambrina, A. Zanchet, J. Aldegunde, M. Brouard, F. J. Aoiz

Ref.Nature Communications 7, 13439 (2016) DOI:10.1038/ncomms13439  

Multiple scattering mechanisms causing interference effects in the differential cross sections of H + D₂ ® HD (v‘=4, j‘) + D at 3.26 eV collision energy

Authors:Sneha, H. Gao, R. N. Zare, P. G. Jambrina, M. Menéndez, F. J. Aoiz

Ref.Chem. Phys. , 145, 024308, (2016), DOI doi.org/10.1063/1.4955294

Light-regulated molecular trafficking in a synthetic water-soluble host

Authors:del Barrio, S. T. J. Ryan, P. G. Jambrina. E. Rosta, O. A. Scherman

Ref.Am. Chem. Soc., 138, 5745-5748, (2016), DOI doi.org/10.1021/jacs.5b11642

Understanding the mechanism of the hydrogen abstraction from arachidonic acid catalyzed by the human enzyme 15-lipoxygenase-2. A quantum mechanics/molecular mechanics free energy simulation

Authors:Suardiaz, P. G. Jambrina, L. Masgrau, A. Gonzalez-Lafont, E. Rosta, J. M. Lluch

Ref.Chem. Theory Comput., 12, 2079-2090, (2016), DOI doi.org/10.1021/acs.jctc.5b01236

Phosphorylation of RAF kinase dimers drives conformational changes that facilitate transactivation

Authors:P. G. Jambrina, N. Rauch, R. Pilkington, K. Rybakova, L. K. Nguyen, B. N. Kholodenko, N-V. Buchete, W. Kolch, E. Rosta

Ref.Angewandte, 55, 983-986, (2016), DOI doi.org/10.1002/anie.201509272

Effects of reagent rotation on interferences in the product angular distributions of chemical reactions

Authors:G. Jambrina, J. Aldegunde, F. J. Aoiz, M. Sneha, R. N. Zare

Ref.Chem. Sci, 7, 642-649, (2016), DOI doi.org/10.1039/C5SC03373J

A semiclassical treatment of the ℓ – j correlation in atom-diatom collisions

Authors:Aldegunde, L. González–Sánchez, P. G. Jambrina, V. Sáez-Rábanos, and F. J. Aoiz

Ref.Chem. Phys. 143, 064302 (2015) DOI: 10.1007/978-3-540-79747-0_19

Computing rotational energy transfers of OD⁻/OH⁻  in collisions with Rb: Isotopic effects and inelastic rates at cold ion-trap conditions

Authors:González-Sánchez, F.A. Gianturco, F. Carelli, R. Wester

Ref.New  J. Phys. 17, 123003 (2015) DOI: 10.1088/1367-2630/17/12/123003

Influence of the Reactants Rotational Excitation on the H + D₂(v = 0, j) Reactivity

Authors:Aldegunde, P. G. Jambrina, L. González-Sanchez, V. J. Herrero and F. J. Aoiz

Ref.Phys. Chem. A 119, 12245-12254 (2015) DOI:10.1021/acs.jpca.5b06286

Collisional state-changing of OH ̄  rotations by interaction with Rb atoms in cold traps

Authors:González-Sánchez, F. Carelli, F. A. Gianturco, R. Wester

Ref.Chem. Phys.   462, 111-118 (2015) DOI111jchemphys111

Dispersion energy shifts among N bodies with arbitrary electric multipole polarisability: molecular QED theory

Authors:Aldegunde, A. Salam

Ref.Molecular Physics 113, 226-231 (2015) DOI: 10.1080/00268976.2014.927077

Accurate time-dependent wave packet calculations for the O⁺ + H₂® OH⁺ + H ion-molecule reaction

Authors:Bulut, J. F. Castillo, P. G. Jambrina, J. Klos, O. Roncero, F. J. Aoiz, L. Bañares

Ref.Phys. Chem. A 119, 11951-11962, (2015), DOI doi.org/10.1021/acs.jpca.5b00815

Cold and ultracold dynamics of the barrierless D⁺ + H₂ reaction: Quantum reactive calculations for ~R^-4 long range interaction potentials

Authors:Lara, P. G. Jambrina, F. J. Aoiz, J-M. Launay

Ref.Chem. Phys. 143, 204305, (2015), DOI doi.org/10.1063/1.4936144

Mutations decouple proton transfer from phosphate cleavage in the dutpase catalytic reactions

Authors:A. Lopata, P. G. Jambrina, P. K. Sharma, B. R. Brooks, J. Toth, B. G. Vertessy, E. Rosta

Ref.ACS Catal. 5, 3225-3237, (2015), DOI doi.org/10.1021/cs502087f

Beyond universality: Parametrizing ultracold complex-mediated reactions using statistical assumptions

Authors:Lara, P. G. Jambrina, J-M. Launay, F. J. Aoiz

Ref.Phys. Rev. A. 91, 030701(R), (2015), DOI :doi.org/10.1103/PhysRevA.91.030701

Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes.

Authors:A. Andreou, M. Leskes, P. G. Jambrina, G. J. Tustin, C. P. Grey, E. Rosta, O. A. Scherman

Ref.Chem. Sci. 6, 6262-6269, (2015), DOI doi.org/10.1039/C4SC02729A