Angel Rubio, Ph.D. - Related publications

University of the Basque Country, Leioa, Euskadi, Spain 
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Box CL, Zhang Y, Yin R, Jiang B, Maurer RJ. Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces. Jacs Au. 1: 164-173. PMID 34467282 DOI: 10.1021/jacsau.0c00066   
2021 Chen Z, Yang J. Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization. The Journal of Chemical Physics. 155: 104111. PMID 34525813 DOI: 10.1063/5.0056773   
2021 Chakravarty C, Aksu H, Maiti B, Dunietz BD. Electronic Spectra of C Films Using Screened Range Separated Hybrid Functionals. The Journal of Physical Chemistry. A. PMID 34448570 DOI: 10.1021/acs.jpca.1c04908   
2021 Sorour MI, Kistler KA, Marcus AH, Matsika S. Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3. The Journal of Physical Chemistry. A. PMID 34494437 DOI: 10.1021/acs.jpca.1c05556   
2021 Konvalina I, Daniel B, Zouhar M, Paták A, Müllerová I, Frank L, Piňos J, Průcha L, Radlička T, Werner WSM, Mikmeková EM. Low-Energy Electron Inelastic Mean Free Path of Graphene Measured by a Time-of-Flight Spectrometer. Nanomaterials (Basel, Switzerland). 11. PMID 34578750 DOI: 10.3390/nano11092435   
2021 Patanen M, Abid AR, Pratt ST, Kivimäki A, Trofimov AB, Skitnevskaya AD, Grigoricheva EK, Gromov EV, Powis I, Holland DMP. Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental-theoretical study. The Journal of Chemical Physics. 155: 054304. PMID 34364329 DOI: 10.1063/5.0058983   
2021 Thomas JO, Sowa JK, Limburg B, Bian X, Evangeli C, Swett JL, Tewari S, Baugh J, Schatz GC, Briggs GAD, Anderson HL, Mol JA. Charge transport through extended molecular wires with strongly correlated electrons. Chemical Science. 12: 11121-11129. PMID 34522309 DOI: 10.1039/d1sc03050g   
2021 Stein A, Rolf D, Lotze C, Feldmann S, Gerbert D, Günther B, Jeindl A, Cartus JJ, Hofmann OT, Gade LH, Franke KJ, Tegeder P. Electronic Properties of Tetraazaperopyrene Derivatives on Au(111): Energy-Level Alignment and Interfacial Band Formation. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 125: 19969-19979. PMID 34557263 DOI: 10.1021/acs.jpcc.1c04217   
2021 Barragán A, Robles R, Lorente N, Vitali L. Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale. PMID 34494638 DOI: 10.1039/d1nr04229g   
2021 Lacombe L, Maitra NT. Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics. The Journal of Physical Chemistry Letters. 8554-8559. PMID 34464148 DOI: 10.1021/acs.jpclett.1c02020   
2021 Zhang D, Truhlar DG. Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix. Journal of Chemical Theory and Computation. PMID 34464113 DOI: 10.1021/acs.jctc.1c00679   
2021 Martinez P, Blanchet V, Descamps D, Dory JB, Fourment C, Papagiannouli I, Petit S, Raty JY, Noé P, Gaudin J. Sub-Picosecond Non-Equilibrium States in the Amorphous Phase of GeTe Phase-Change Material Thin Films. Advanced Materials (Deerfield Beach, Fla.). e2102721. PMID 34427368 DOI: 10.1002/adma.202102721   
2021 Akhtar P, Caspy I, Nowakowski PJ, Malavath T, Nelson N, Tan HS, Lambrev PH. Two-Dimensional Electronic Spectroscopy of a Minimal Photosystem I Complex Reveals the Rate of Primary Charge Separation. Journal of the American Chemical Society. PMID 34472838 DOI: 10.1021/jacs.1c05010   
2021 Elliott JD, Mosconi E, De Angelis F, Ambrosetti A, Umari P. Real Space-Real Time Evolution of Excitonic States Based on the Bethe-Salpeter Equation Method. The Journal of Physical Chemistry Letters. 12: 7261-7269. PMID 34314589 DOI: 10.1021/acs.jpclett.1c01742   
2021 Förster A, Visscher L. Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules. Frontiers in Chemistry. 9: 736591. PMID 34540804 DOI: 10.3389/fchem.2021.736591   
2021 Zhang Z, Chang Z, Fan X, Zhou J, Wang X, Li G, Zhang X, Zhu J, Tang D. Pressure dependent thermoreflectance spectroscopy induced by interband transitions in metallic nano-film. Iscience. 24: 102990. PMID 34485869 DOI: 10.1016/j.isci.2021.102990   
2021 Pressacco F, Sangalli D, Uhlíř V, Kutnyakhov D, Arregi JA, Agustsson SY, Brenner G, Redlin H, Heber M, Vasilyev D, Demsar J, Schönhense G, Gatti M, Marini A, Wurth W, et al. Subpicosecond metamagnetic phase transition in FeRh driven by non-equilibrium electron dynamics. Nature Communications. 12: 5088. PMID 34429414 DOI: 10.1038/s41467-021-25347-3   
2021 Khan SN, Miliordos E. Electronic Structure of RhO, Its Ammoniated Complexes (NH)RhO, and Mechanistic Exploration of CH Activation by Them. Inorganic Chemistry. PMID 34637614 DOI: 10.1021/acs.inorgchem.1c01447   
2021 Asif QUA, Hussain A, Kashif M, Tayyab M, Rafique HM. Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si). Journal of Molecular Modeling. 27: 319. PMID 34633542 DOI: 10.1007/s00894-021-04938-3   
2021 Persinger TD, Han J, Heaven MC. Electronic Spectroscopy and Photoionization of LiBe. The Journal of Physical Chemistry. A. PMID 34520195 DOI: 10.1021/acs.jpca.1c07014   
2021 Weight BM, Sifain AE, Gifford BJ, Kilin D, Kilina S, Tretiak S. Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights. The Journal of Physical Chemistry Letters. 12: 7846-7853. PMID 34380317 DOI: 10.1021/acs.jpclett.1c01631   
2021 Sarala S, Geetha SK, Muthu S, Irfan A. Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives. Journal of Molecular Modeling. 27: 266. PMID 34453612 DOI: 10.1007/s00894-021-04877-z   
2021 Sharona H, Bhat U. Nature of optical excitations and bandgap of ReMoSalloy at nanoscale probed from high resolution low loss electron energy loss spectroscopy. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 33. PMID 34380118 DOI: 10.1088/1361-648X/ac1caf   
2021 Freitag L, Lindenbauer L, Oppel M, González L. A density matrix renormalization group study of the low-lying excited states of a molybdenum carbonyl-nitrosyl complex. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34495578 DOI: 10.1002/cphc.202100549   
2021 Zhou JJ, Park J, Timrov I, Floris A, Cococcioni M, Marzari N, Bernardi M. Ab Initio Electron-Phonon Interactions in Correlated Electron Systems. Physical Review Letters. 127: 126404. PMID 34597093 DOI: 10.1103/PhysRevLett.127.126404   
2021 Wu Z, Li L, Zhou X, Zhao X, Liu B. Kinetics and energetic analysis of the slow dispersive electron transfer from nano-TiO to O by diffusion reflectance and Laplace transform. Physical Chemistry Chemical Physics : Pccp. 23: 19901-19910. PMID 34525161 DOI: 10.1039/d1cp03135j   
2021 Sun G, Wang XH, Li J, Yang BT, Gao Y, Geng Y. Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization. Scientific Reports. 11: 17686. PMID 34480055 DOI: 10.1038/s41598-021-97229-z   
2021 Chen Z, Tsui YY, Mo MZ, Fedosejevs R, Ozaki T, Recoules V, Sterne PA, Ng A. Electron Kinetics Induced by Ultrafast Photoexcitation of Warm Dense Matter in a 30-nm-Thick Foil. Physical Review Letters. 127: 097403. PMID 34506197 DOI: 10.1103/PhysRevLett.127.097403   
2021 Simons J. Analysis of Stabilization and Extrapolation Methods for Determining Energies and Lifetimes of Metastable Electronic States. The Journal of Physical Chemistry. A. PMID 34428376 DOI: 10.1021/acs.jpca.1c03920   
2021 Kunze L, Hansen A, Grimme S, Mewes JM. PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations. The Journal of Physical Chemistry Letters. 12: 8470-8480. PMID 34449230 DOI: 10.1021/acs.jpclett.1c02299   
2021 Cheng T, Fei T, Zhang W, Yang JY, Liu L. Ellipsometric and first-principles study on temperature-dependent UV-Vis dielectric functions of GaN. Applied Optics. 60: 6869-6877. PMID 34613168 DOI: 10.1364/AO.432628   
2021 Hess P. Bonding, structure, and mechanical stability of 2D materials: the predictive power of the periodic table. Nanoscale Horizons. PMID 34494064 DOI: 10.1039/d1nh00113b   
2021 Otero Fumega A, Wong D, Schulz C, Rodrı Guez F, Blanco-Canosa S. Spectroscopy of the frustrated quantum antiferromagnet Cs2CuCl4. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 34517361 DOI: 10.1088/1361-648X/ac2648   
2021 Knapen S, Kozaczuk J, Lin T. Migdal Effect in Semiconductors. Physical Review Letters. 127: 081805. PMID 34477426 DOI: 10.1103/PhysRevLett.127.081805   
2021 Hwang D, Schlenker CW. Photochemistry of carbon nitrides and heptazine derivatives. Chemical Communications (Cambridge, England). 57: 9330-9353. PMID 34528956 DOI: 10.1039/d1cc02745j   
2021 Schnabel J, Cheng L, Köhn A. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb. The Journal of Chemical Physics. 155: 124101. PMID 34598557 DOI: 10.1063/5.0062098   
2021 Yan M, Jin Y, Hou X, Guo Y, Tsaturyan A, Makarova A, Smirnov D, Dedkov Y, Voloshina E. Topological Quasi-2D Semimetal CoSnS: Insights into Electronic Structure from NEXAFS and Resonant Photoelectron Spectroscopy. The Journal of Physical Chemistry Letters. 9807-9811. PMID 34597509 DOI: 10.1021/acs.jpclett.1c02790   
2021 Westermayr J, Maurer RJ. Physically inspired deep learning of molecular excitations and photoemission spectra. Chemical Science. 12: 10755-10764. PMID 34447563 DOI: 10.1039/d1sc01542g   
2021 Abyar F, Novak I. Electronic structure analysis of riboflavin: OVGF and EOM-CCSD study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 264: 120268. PMID 34450573 DOI: 10.1016/j.saa.2021.120268   
2021 Zahid S, Rasool A, Shehzad RA, Bhatti IA, Iqbal J. Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications. Journal of Molecular Modeling. 27: 237. PMID 34363112 DOI: 10.1007/s00894-021-04867-1   
2021 Shen H, Zhang Y, Wang G, Ji W, Xue X, Zhang W. Janus PtXO (X = S, Se) monolayers: the visible light driven water splitting photocatalysts with high carrier mobilities. Physical Chemistry Chemical Physics : Pccp. PMID 34553718 DOI: 10.1039/d1cp02526k   
2021 Lozano AI, Costa F, Ren X, Dorn A, Álvarez L, Blanco F, Limão-Vieira P, García G. Double and Triple Differential Cross Sections for Single Ionization of Benzene by Electron Impact. International Journal of Molecular Sciences. 22. PMID 33925653 DOI: 10.3390/ijms22094601   
2021 Zhang KC, Cheng LY, Shen C, Li YF, Liu Y, Zhu Y. Thickness-dependent anisotropic transport of phonons and charges in few-layered PdSe. Physical Chemistry Chemical Physics : Pccp. 23: 18869-18884. PMID 34612425 DOI: 10.1039/d1cp00992c   
2021 Eckert S, Vaz da Cruz V, Ochmann M, von Ahnen I, Föhlisch A, Huse N. Breaking the Symmetry of Pyrimidine: Solvent Effects and Core-Excited State Dynamics. The Journal of Physical Chemistry Letters. 12: 8637-8643. PMID 34472857 DOI: 10.1021/acs.jpclett.1c01865   
2021 Zimmermann JE, Axt M, Mooshammer F, Nagler P, Schüller C, Korn T, Höfer U, Mette G. Ultrafast Charge-Transfer Dynamics in Twisted MoS/WSe Heterostructures. Acs Nano. PMID 34520661 DOI: 10.1021/acsnano.1c04549   
2021 Babu MMH, Saha T, Podder J, Roy P, Barik A, Haque E. Electronic structure transition of cubic CsSnCl under pressure: effect of rPBE and PBEsol functionals and GW method. Heliyon. 7: e07796. PMID 34466695 DOI: 10.1016/j.heliyon.2021.e07796   
2021 Hossain MD, Borman T, Oses C, Esters M, Toher C, Feng L, Kumar A, Fahrenholtz WG, Curtarolo S, Brenner D, LeBeau JM, Maria JP. Entropy Landscaping of High-Entropy Carbides. Advanced Materials (Deerfield Beach, Fla.). e2102904. PMID 34476849 DOI: 10.1002/adma.202102904   
2021 Pham NNT, Han SH, Park JS, Lee SG. Optical and Electronic Properties of Organic NIR-II Fluorophores by Time-Dependent Density Functional Theory and Many-Body Perturbation Theory: -BSE Approaches. Nanomaterials (Basel, Switzerland). 11. PMID 34578610 DOI: 10.3390/nano11092293   
2021 Vats N, Negi DS, Singh D, Sigle W, Abb S, Sen S, Szilagyi S, Ochner H, Ahuja R, Kern K, Rauschenbach S, van Aken PA. Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules. Small (Weinheim An Der Bergstrasse, Germany). e2102037. PMID 34528384 DOI: 10.1002/smll.202102037   
2021 Maity S, Sarngadharan P, Daskalakis V, Kleinekathöfer U. Time-dependent atomistic simulations of the CP29 light-harvesting complex. The Journal of Chemical Physics. 155: 055103. PMID 34364345 DOI: 10.1063/5.0053259