Manuscripts Published (2020-2015):
Pablo Ortega, Alexandre Zanchet, Cristina Sanz-Sanz, Susana Gómez-Carrasco, Lola González-Sánchez, Pablo G. Jambrina
DpgC-catalyzed peroxidation of DPA-CoA: insights into the spin-forbidden transition and charge transfer mechanisms
ChemRxiv, DOI: doi.org/10.26434/chemrxiv.12218426.v1
M. Brouard, H. Chadwick, S. D. S. Gordon, C. G. Heid, B. Hornung, B. Nichols, J. Klos, P. G. Jambrina, F. J. Aoiz
Differential cross sections and collision-induced rotational alignment in inelastic scattering of NO (X) by Xe
Chin. J. Chem. Phys., 33, 217-233, (2020), DOI: doi.org/10.1063/1674-0068/cjcp2002020
Y. Pérez-Pertejo, J. M. Escudero-Martínez, R. M. Reguera, R. Balaña-Fouce, P. A. García, P. G. Jambrina, A. San-Feliciano, M. A. Castro
Antileishmanial activity of terpenylquinones on Leishmania infantum and their effects on Leishmania topoisomerase IB
Int. J. Parasitol.-Drugs Drug Resist., 33, 217-233, (2020), DOI:doi.org/10.1016/j.ijpddr.2019.10.004
A. Esteban, I. Izquierdo, N. García, M. J. Sexmero, N. M. Garrido, I. S. Marcos, F. Sanz, P. G. Jambrina, P. Ortega, D. Díez
Asymmetric [3+2] cycloaddition reaction of a chiral cyclic nitrone for the synthesis of new tropane alkaloids
Tetrahedron., 76, 130764, (2020), DOI:doi.org/10.1016/j.tet.2019.130764
Pablo G Jambrina, Lola González-Sánchez, Jesús Aldegunde, Vicente Saez-Rabanos, F Javier Aoiz Competing Dynamical Mechanisms in Inelastic Collisions of H+ HF
The Journal of Physical Chemistry A 123, 9079-9088 (2019) DOI: 10.1021/acs.jpca.9b07272
V. Walpole, C. G. Heid, P. G. Jambrina, F. J. Aoiz, M. Brouard
Steric Effects in the Inelastic Scattering of NO(X) plus Ar: Side-on Orientation
The Journal of Physical Chemistry A 123, 8787-8806 (2019) DOI: 10.1021/acs.jpca.9b07264
A. Zanchet, M. Menéndez, P. G. Jambrina, and F. J. Aoiz
New global potential energy surfaces of the ground 3A′ and 3A″ states of the O(3P) + H2 system
The Journal of Chemical Physics 151, 094307 (2019) DOI: 10.1063/1.5111844
M. Menéndez, P. G. Jambrina, A. Zanchet, E. Verdasco, Y. V. Suleimanov, and F. J. Aoiz
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
The Journal of Physical Chemistry A 123, 7920-7931 (2019) DOI: 10.1021/acs.jpca.9b06695
E. Garcia, P. G. Jambrina, A. Lagana
Kinetics Of The H + CH2 → CH + H2 Reaction At Low Temperature
The Journal of Physical Chemistry A 123, 7408-7419 (2019) DOI: 10.1021/acs.jpca.9b06212
P. G. Jambrina, J. F. E. Croft, H. Guo, M. Brouard, N. Balakrishnan, F. J. Aoiz
Stereodynamical Control of a Quantum Scattering Resonance in Cold Molecular Collisions
Physical Review Letters 123, 043401 (2019) DOI: 10.1103/PhysRevLett.123.043401
Cornelia G. Heid, V. Walpole, M. Brouard, P. G. Jambrina, F. J. Aoiz
Side-impact collisions of Ar with NO
Nature Chemistry 11, 662-668 (2019) DOI: 10.5287/bodleian:j0eYa9r6g
P. G. Jambrina, A. Zanchet, M. Menéndez, V. J. Herrero, and F. J. Aoiz
Unexpected dynamical effects change the lambda-doublet propensity in the tunneling region for the O(3P) + H2 reaction
Physical Chemistry Chemical Physics 21, 25389-25396 (2019) DOI: 10.1039/c9cp04690a
P. G. Jambrina, M. Menéndez, A. Zanchet, E. García, and F. J. Aoiz
How reactant polarization can be used to change the effect of interference on reactive collisions
Physical Chemistry Chemical Physics 21, 14012-14022 (2019) DOI: 10.1039/c8cp06892e
T. Sharples, J. Leng, T. Luxford, K. McKendrick, P. G. Jambrina, F. J. Aoiz, D. Chandler, M. Costen
Non-intuitive rotational reorientation in collisions of NO(A2Σ+) with Ne from direct measurement of a four-vector correlation
Nature Chemistry 10, 1148-1153 (2018) DOI: 10.1038/s41557-018-0121-9
S. 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
Diastereoselective Synthesis of 7,8-Carvone Epoxides
Catalysts., 8, 250, (2018), DOI:doi.org/10.3390/catal8060250
P. G. Jambrina, M. Menéndez, A. Zanchet, E. García, F. J. Aoiz
L-Doublet Propensities for Reactions on Competing A‘ and A” Potential Energy Surfaces: O(3P) + N2 and O(3P) + HCl
J. Phys. Chem. A, 122, 2739-2750, (2018), DOI:doi.org/10.1021/acs.jpca.7b11826
P. G. Jambrina, M. Menéndez, F. J. Aoiz
Angular momentum-scattering angle quantum correlation: a generalized deflection function
Chem. Sci., 21, 4837-4850, (2018), DOI:doi.org/10.1039/C7SC05489K
V. Sharma, P.G. Jambrina, M. Kaukonen, E. Rosta, P. R. Rich
Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations
Proc. Nat. Ac. Sci. USA 96, E10339-E10348 (2017) DOI: 10.1073/pnas.1708628114
P.G. Jambrina, M. Menéndez, F. J. Aoiz
The dynamics of the Hg + Br2 reaction: elucidation of the reaction mechanism for the Br exchange reaction
Phys. Chem. Chem. Phys. 19, 16433-16445 (2017) DOI: 10.1039/c7cp01871a
E. García, P.G. Jambrina, A. Laganá
Impact of the Long-Range interaction on the efficiency of the Li+ClH → LiCl + H reaction
J. Phys. Chem. A 121, 6349-6356 (2017) DOI: 10.1021/acs.jpca.7b03079
P. G. Jambrina, J. Aldegunde
“Computational tools for the study of biomolecules” 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
P. G. Jambrina, A. Zanchet, J. Aldegunde, M. Brouard, F. J. Aoiz
Product lambda-doublet ratios as an imprint of chemical reaction mechanism
Nature Communications 7, 13439 (2016) DOI: 10.1038/ncomms13439
M. Sneha, H. Gao, R. N. Zare, P. G. Jambrina, M. Menéndez, F. J. Aoiz
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
J. Chem. Phys. , 145, 024308, (2016), DOI doi.org/10.1063/1.4955294
J. del Barrio, S. T. J. Ryan, P. G. Jambrina. E. Rosta, O. A. Scherman
Light-regulated molecular trafficking in a synthetic water-soluble host
J. Am. Chem. Soc., 138, 5745-5748, (2016), DOI doi.org/10.1021/jacs.5b11642
R. Suardiaz, P. G. Jambrina, L. Masgrau, A. Gonzalez-Lafont, E. Rosta, J. M. Lluch
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
J. Chem. Theory Comput., 12, 2079-2090, (2016), DOI doi.org/10.1021/acs.jctc.5b01236
P. G. Jambrina, N. Rauch, R. Pilkington, K. Rybakova, L. K. Nguyen, B. N. Kholodenko, N-V. Buchete, W. Kolch, E. Rosta
Phosphorylation of RAF kinase dimers drives conformational changes that facilitate transactivation
Angewandte, 55, 983-986, (2016), DOI doi.org/10.1002/anie.201509272
P. G. Jambrina, J. Aldegunde, F. J. Aoiz, M. Sneha, R. N. Zare
Effects of reagent rotation on interferences in the product angular distributions of chemical reactions
Chem. Sci, 7, 642-649, (2016), DOI doi.org/10.1039/C5SC03373J
J. Aldegunde, L. González–Sánchez, P. G. Jambrina, V. Sáez-Rábanos, and F. J. Aoiz
A semiclassical treatment of the ℓ – j correlation in atom-diatom collisions
J. Chem. Phys. 143, 064302 (2015) DOI: 10.1007/978-3-540-79747-0_19
J. Aldegunde, P. G. Jambrina, L. González-Sanchez, V. J. Herrero and F. J. Aoiz
Influence of the Reactants Rotational Excitation on the H + D2(v = 0, j) Reactivity
J. Phys. Chem. A 119, 12245-12254 (2015) DOI:10.1021/acs.jpca.5b06286
N. Bulut, J. F. Castillo, P. G. Jambrina, J. Klos, O. Roncero, F. J. Aoiz, L. Bañares
Accurate time-dependent wave packet calculations for the O+ + H2® OH+ + H ion-molecule reaction
J. Phys. Chem. A 119, 11951-11962, (2015), DOI doi.org/10.1021/acs.jpca.5b00815
M. Lara, P. G. Jambrina, F. J. Aoiz, J-M. Launay
Cold and ultracold dynamics of the barrierless D+ + H2 reaction: Quantum reactive calculations for ~R-4 long range interaction potentials
J. Chem. Phys. 143, 204305, (2015), DOI doi.org/10.1063/1.4936144
A. Lopata, P. G. Jambrina, P. K. Sharma, B. R. Brooks, J. Toth, B. G. Vertessy, E. Rosta
Mutations decouple proton transfer from phosphate cleavage in the dutpase catalytic reactions
ACS Catal. 5, 3225-3237, (2015), DOI doi.org/10.1021/cs502087f
M. Lara, P. G. Jambrina, J-M. Launay, F. J. Aoiz
Beyond universality: Parametrizing ultracold complex-mediated reactions using statistical assumptions
Phys. Rev. A. 91, 030701(R), (2015), DOI doi.org/10.1103/PhysRevA.91.030701
A. Andreou, M. Leskes, P. G. Jambrina, G. J. Tustin, C. P. Grey, E. Rosta, O. A. Scherman
Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes.
Chem. Sci. 6, 6262-6269, (2015), DOI doi.org/10.1039/C4SC02729A
