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quantum mechanics
99
"A computational investigation of the reactions of tyrosyl, tryptophanyl, and cysteinyl radicals with nitric oxide and molecular oxygen" (2019) Pedron, F.N.;Bartesaghi, S.;Estrin, D.A. (...)Zeida, A. Free Radical Research. 53(1):18-25
"Tuning of Enthalpic/Entropic Parameters of a Protein Redox Center through Manipulation of the Electronic Partition Function" (2017) Alvarez-Paggi, D.;Zitare, U.A.;Szuster, J. (...)Murgida, D.H. Journal of the American Chemical Society. 139(29):9803-9806
"Using a quantum work meter to test non-equilibrium fluctuation theorems" (2017) Cerisola, F.;Margalit, Y.;MacHluf, S. (...)Folman, R. Nature Communications. 8(1)
"Transfer of optical orbital angular momentum to a bound electron" (2016) Schmiegelow, C.T.;Schulz, J.;Kaufmann, H. (...)Schmidt-Kaler, F. Nature Communications. 7
"Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations" (2016) Issoglio, F.M.;Campolo, N.;Zeida, A. (...)Bartesaghi, S. Biochemistry. 55(42):5907-5916
"Impact of human galectin-1 binding to saccharide ligands on dimer dissociation kinetics and structure" (2016) Romero, J.M.;Trujillo, M.;Estrin, D.A. (...)Di Lella, S. Glycobiology. 26(12):1317-1327
"Mechanism of the Reaction of Human Manganese Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine 34" (2016) Demicheli, V.;Moreno, D.M.;Jara, G.E. (...)Radi, R. Biochemistry. 55(24):3403-3417
"Steered Molecular Dynamics Methods Applied to Enzyme Mechanism and Energetics" (2016) Ramírez, C.L.; Martí, M.A.; Roitberg, A.E. Methods in Enzymology. 578:123-143
"Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution" (2016) Bringas, M.; Semelak, J.; Zeida, A.; Estrin, D.A. Journal of Inorganic Biochemistry. 162:102-108
"Enhancement of quantum speed limit time due to cooperative effects in multilevel systems" (2015) Poggi, P.M.; Lombardo, F.C.; Wisniacki, D.A. Journal of Physics A: Mathematical and Theoretical. 48(35)
"Combined experimental and computational investigation of the absorption spectra of E- and Z-cinnamic acids in solution: The peculiarity of Z-cinnamics" (2015) Salum, M.L.; Arroyo Mañez, P.; Luque, F.J.; Erra-Balsells, R. Journal of Photochemistry and Photobiology B: Biology. 148:128-135
"Photoswitchable semiconductor nanocrystals with self-regulating photochromic Förster resonance energy transfer acceptors" (2015) Díaz, S.A.; Gillanders, F.; Jares-Erijman, E.A.; Jovin, T.M. Nature Communications. 6
"Thiol redox biochemistry: Insights from computer simulations" (2014) Zeida, A.;Guardia, C.M.;Lichtig, P. (...)Estrin, D.A. Biophysical Reviews. 6(1):27-46
"QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis" (2014) Dumas, V.G.;Defelipe, L.A.;Petruk, A.A. (...)Marti, M.A. Proteins: Structure, Function and Bioinformatics. 82(6):1004-1021
"The extraordinary catalytic ability of peroxiredoxins: A combined experimental and QM/MM study on the fast thiol oxidation step" (2014) Zeida, A.;Reyes, A.M.;Lebrero, M.C.G. (...)Estrin, D.A. Chemical Communications. 50(70):10070-10073
"Mathematical analogies in physics. Thin-layer wave theory" (2014) Carcione, J.M.; Grünhut, V.; Osella, A. Annals of Geophysics. 57(1)
"Small ligand-globin interactions: Reviewing lessons derived from computer simulation" (2013) Capece, L.;Boechi, L.;Perissinotti, L.L. (...)Estrin, D.A. Biochimica et Biophysica Acta - Proteins and Proteomics. 1834(9):1722-1738
"Measurement and decoherencefrom a closed-system perspective " (2013) Fortin, S. Anuario Filosofico. 46(2):281-310
"Linking chemistry with physics: arguments and counterarguments" (2013) Lombardi, O. Foundations of Chemistry:1-12
"Coordination of peroxide to the CuM center of peptidylglycine α-hydroxylating monooxygenase (PHM): Structural and computational study" (2013) Rudzka, K.;Moreno, D.M.;Eipper, B. (...)Amzel, L.M. Journal of Biological Inorganic Chemistry. 18(2):223-232
"Mechanism of cysteine oxidation by peroxynitrite: An integrated experimental and theoretical study" (2013) Zeida, A.;González Lebrero, M.C.;Radi, R. (...)Estrin, D.A. Archives of Biochemistry and Biophysics. 539(1):81-86
"Classical images as quantum entanglement: An image processing analogy of the GHZ experiment" (2011) Goldin, M.A.; Francisco, D.; Ledesma, S. Optics Communications. 284(7):2089-2093
"Biological activity and ligand binding mode to the progesterone receptor of A-homo analogues of progesterone" (2011) Alvarez, L.D.;Dansey, M.V.;Martí, M.A. (...)Burton, G. Bioorganic and Medicinal Chemistry. 19(5):1683-1691
"The effect of active-site isoleucine to alanine mutation on the DHFR catalyzed hydride-transfer" (2010) Stojković, V.;Perissinotti, L.L.;Lee, J. (...)Kohen, A. Chemical Communications. 46(47):8974-8976
"Visualizing and controlling vibrational wave packets of single molecules" (2010) Brinks, D.;Stefani, F.D.;Kulzer, F. (...)Van Hulst, N.F. Nature. 465(7300):905-908
"Matters are not so clear on the physical side" (2010) Lombardi, O.; Castagnino, M. Foundations of Chemistry. 12(2):159-166
"The modal-Hamiltonian interpretation and the Galilean covariance of quantum mechanics" (2010) Lombardi, O.; Castagnino, M.; Sebastián Ardenghi, J. Studies in History and Philosophy of Science Part B - Studies in History and Philosophy of Modern Physics. 41(2):93-103
"Some Remarks on the Notion of Separability Within the Creation Discovery View" (2010) Christiaens, W.; de Ronde, C.; D'Hooghe, B.; Holik, F. International Journal of Theoretical Physics. 49(12):3061-3068
"Universal response of quantum systems with chaotic dynamics" (2010) Wisniacki, D.A.; Ares, N.; Vergini, E.G. Physical Review Letters. 104(25)
"The first step of the dioxygenation reaction carried out by tryptophan dioxygenase and indoleamine 2,3-dioxygenase as revealed by quantum mechanical/molecular mechanical studies" (2010) Capece, L.;Lewis-Ballester, A.;Batabyal, D. (...)Marti, M.A. Journal of Biological Inorganic Chemistry. 15(6):811-823
"Quantum mechanics and leggett's inequalities" (2009) Socolovsky, M. International Journal of Theoretical Physics. 48(12):3304-3311
"Quantum dots as ultrasensitive nanoactuators and sensors of amyloid aggregation in live cells" (2009) Roberti, M.J.;Morgan, M.;Menéndez, G. (...)Jares-Erijman, E.A. Journal of the American Chemical Society. 131(23):8102-8107
"Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds" (2009) Mercader, A.G.;Duchowicz, P.R.;Fernández, F.M. (...)Thomas, A.H. Journal of Molecular Graphics and Modelling. 28(1):12-19
"Comparison of different force fields for the study of disaccharides" (2009) Stortz, C.A.; Johnson, G.P.; French, A.D.; Csonka, G.I. Carbohydrate Research. 344(16):2217-2228
"Chromophore structure of cyanobacterial phytochrome Cph1 in the Pr state: Reconciling structural and spectroscopic data by QM/MM calculations" (2009) Mroginski, M.A.;Von Stetten, D.;Escobar, F.V. (...)Hildebrandt, P. Biophysical Journal. 96(10):4153-4163
"How mitogen-activated protein kinases recognize and phosphorylate their targets: A QM/MM study" (2009) Turjanski, A.G.; Hummer, G.; Gutkind, J.S. Journal of the American Chemical Society. 131(17):6141-6148
"A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anion" (2008) Perissinotti, L.L.;Marti, M.A.;Doctorovich, F. (...)Estrin, D.A. Biochemistry. 47(37):9793-9802
"Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N" (2008) Martí, M.A.;Bidon-Chanal, A.;Crespo, A. (...)Estrin, D.A. Journal of the American Chemical Society. 130(5):1688-1693
"Nitric Oxide Reactivity with Globins as Investigated Through Computer Simulation" (2008) Marti, M.A.;Capece, L.;Bidon-Chanal, A. (...)Estrin, D.A. Methods in Enzymology. 437:477-498
"A modal-Hamiltonian interpretation of quantum mechanics" (2008) Lombardi, O.; Castagnino, M. Studies in History and Philosophy of Science Part B - Studies in History and Philosophy of Modern Physics. 39(2):380-443
"Vortices and chaos in the quantum fluid" (2007) Wisniacki, D.A.; Pujals, E.R.; Borondo, F. 8th International Symposium on Frontiers of Fundamental Physics, FFP8. 905:123-125
"Non-integrability and mixing in quantum systems: On the way to quantum chaos" (2007) Castagnino, M.; Lombardi, O. Studies in History and Philosophy of Science Part B - Studies in History and Philosophy of Modern Physics. 38(3):482-513
"Dioxygen affinity in heme proteins investigated by computer simulation" (2006) Marti, M.A.;Crespo, A.;Capece, L. (...)Estrin, D.A. Journal of Inorganic Biochemistry. 100(4):761-770
"The catalytic mechanism of peptidylglycine α-hydroxylating monooxygenase investigated by computer simulation" (2006) Crespo, A.;Martí, M.A.;Roitberg, A.E. (...)Estrin, D.A. Journal of the American Chemical Society. 128(39):12817-12828
"Two distinct heme distal site states define Cerebratulus lacteus mini-hemoglobin oxygen affinity" (2006) Martí, M.A.;Bikiel, D.E.;Crespo, A. (...)Estrin, D.A. Proteins: Structure, Function and Genetics. 62(3):641-648
"A density functional for liquid 4He including the pair distribution function" (2005) Szybisz, L.; Urrutia, I. Physics Letters, Section A: General, Atomic and Solid State Physics. 338(2):155-162
"Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule" (2005) Ferraro, M.B.;Faglioni, F.;Ligabue, A. (...)Lazzeretti, P. Magnetic Resonance in Chemistry. 43(4):316-320
"Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase" (2005) Crespo, A.; Martí, M.A.; Estrin, D.A.; Roitberg, A.E. Journal of the American Chemical Society. 127(19):6940-6941
"Quantum magnets with anisotropic infinite range random interactions" (2005) Arrachea, L.; Rozenberg, M.J. Biophysical Chemistry. 115(2-3 SPEC ISS):135-138
"Control of spin dynamics with laser pulses: Generation of entangled states of donor-bound electrons in a Cd 1-xMn xTe quantum well" (2005) Bao, J.M.; Bragas, A.V.; Furdyna, J.K.; Merlin, R. Physical Review B - Condensed Matter and Materials Physics. 71(4)
"Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides" (2005) Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 340(12):2030-2038
"Ultrafast optical generation of coherent phonons in CdTe 1-xSex quantum dots" (2004) Bragas, A.V.;Aku-Leh, C.;Costantino, S. (...)Merlin, R. Physical Review B - Condensed Matter and Materials Physics. 69(20):205306-1-205306-11
"Classical trajectories in quantum transport at the band center of bipartite lattices with or without vacancies" (2004) Chiappe, G.; Louis, E.; Sánchez, M.J.; Vergés, J.A. Physical Review B - Condensed Matter and Materials Physics. 69(20):201405-1-201405-4
"Effects of dissipation on disordered quantum spin models" (2004) Cugliandolo, L.F.; Grempel, D.R.; Lozano, G.; Lozza, H. Physical Review B - Condensed Matter and Materials Physics. 70(2):024422-1-024422-12
"Quantum dot ligands provide new insights into erbB/HER receptor-mediated signal transduction" (2004) Lidke, D.S.;Nagy, P.;Heintzmann, R. (...)Jovin, T.M. Nature Biotechnology. 22(2):198-203
"Self-induced decoherence: A new approach" (2004) Castagnino, M.; Lombardi, O. Studies in History and Philosophy of Science Part B - Studies in History and Philosophy of Modern Physics. 35(1):73-107
"A new class of 1D states for liquid 3He" (2004) Barranco, M.;Guilleumas, M.;Hernández, E.S. (...)Pi, M. Journal of Low Temperature Physics. 134(1-2):781-786
"Rashba coupling in quantum dots: An exact solution" (2004) Tsitsishvili, E.; Lozano, G.S.; Gogolin, A.O. Physical Review B - Condensed Matter and Materials Physics. 70(11):115316-1-115316-11
"Density modes in spherical 4He shells" (2004) Barranco, M.; Hernández, E.S.; Mayol, R.; Pi, M. Physical Review B - Condensed Matter and Materials Physics. 69(13):134502-1-134502-10
"Wetting of spherical surfaces by quantum fluids" (2004) Hernández, E.S.; Cole, M.W.; Boninsegni, M. Journal of Low Temperature Physics. 134(1-2):309-314
"Cylindrical thin-shell wormholes" (2004) Eiroa, E.E.; Simeone, C. Physical Review D. 70(4 A)
"Ab initio study of NMR 15N chemical shift differences induced by Ca2+ binding to EF-hand proteins" (2004) Biekofsky, R.R.;Turjanski, A.G.;Estrin, D.A. (...)Pastore, A. Biochemistry. 43(21):6554-6564
"Melting transition of an Ising glass driven by a magnetic field" (2004) Arrachea, L.; Dalidovich, D.; Dobrosavljević, V.; Rozenberg, M.J. Physical Review B - Condensed Matter and Materials Physics. 69(6):644191
"Anomalous dynamical spin susceptibility in the SU(N) Heisenberg spin-glass model and SrCr9xGa12-9xO19" (2004) Camjayi, A.; Rozenberg, M.J. Physical Review B - Condensed Matter and Materials Physics. 69(2):204041-204044
"Structure and energetics of helium films on alkali substrates" (2004) Boninsegni, M.; Szybisz, L. Physical Review B - Condensed Matter and Materials Physics. 70(2):024512-1-024512-9
"Path integral of spin models" (2003) Grinberg, H. Physics Letters, Section A: General, Atomic and Solid State Physics. 311(2-3):133-144
"Grassmann coherent states for spin systems" (2003) Anicich, P.G.O.; Grinberg, H. Journal of Molecular Structure: THEOCHEM. 621(1-2):9-18
"Finite-size effects and localization properties of disordered quantum wires with chiral symmetry" (2003) Chiappe, G.; Sánchez, M.J. Physical Review B - Condensed Matter and Materials Physics. 68(15):1554081
"Path integral for minisuperspaces and its relation with non-equivalent canonical quantizations" (2003) Simeone, C. Physics Letters, Section A: General, Atomic and Solid State Physics. 310(2-3):143-147
"From nonwetting to prewetting: The asymptotic behavior of 4He drops on alkali substrates" (2003) Barranco, M.;Guilleumas, M.;Hernández, E.S. (...)Szybisz, L. Physical Review B - Condensed Matter and Materials Physics. 68(2):245151
"The qT spectrum of the Higgs boson at the LHC in QCD perturbation theory" (2003) Bozzi, G.; Catani, S.; De Florian, D.; Grazzini, M. Physics Letters, Section B: Nuclear, Elementary Particle and High-Energy Physics. 564(1-2):65-72
"Correlation entropy of an interacting quantum field and H theorem for the O(N) model" (2003) Calzetta, E.A.; Hu, B.L. Physical Review D. 68(6)
"Heat capacity of helium in cylindrical environments" (2003) Gatica, S.M.; Hernández, E.S.; Szybisz, L. Physical Review B - Condensed Matter and Materials Physics. 68(14):1445011
"Special issue on recent advances in nuclear magnetic shielding theory" (2002) Ferraro, M.B. International Journal of Molecular Sciences. 3(8):856-857
"Discrete Wigner functions and the phase space representation of quantum computers" (2002) Bianucci, P.; Miquel, C.; Paz, J.P.; Saraceno, M. Physics Letters, Section A: General, Atomic and Solid State Physics. 297(5-6):353-358
"Interaction between Kondo impurities in a quantum corral" (2002) Chiappe, G.; Aligia, A.A. Physical Review B - Condensed Matter and Materials Physics. 66(7):754211-754215
"Friction force on a vortex due to the scattering of superfluid excitations in helium II" (2002) Cataldo, H.M.; Jezek, D.M. Physical Review B - Condensed Matter and Materials Physics. 65(18):1845231-1845237
"Dissipative effects on quantum glassy systems" (2002) Cugliandolo, L. F.;Cugliandolo, L. F.;Grempel, D. R. (...)da Silva Santos, C. A. Physical Review B - Condensed Matter and Materials Physics. 66(1):144441-1444420
"Einstein's gravitational action and Fisher's information measure" (2002) Chimento, L.P.; Pennini, F.; Plastino, A. Physics Letters, Section A: General, Atomic and Solid State Physics. 293(3-4):133-140
"The formation of classical defects after a slow quantum phase transition" (2002) Rivers, R.J.; Lombardo, F.C.; Mazzitelli, F.D. Physics Letters, Section B: Nuclear, Elementary Particle and High-Energy Physics. 539(1-2):1-7
"Interpretation of tomography and spectroscopy as dual forms of quantum computation" (2002) Miquel, C.;Paz, J.P.;Saraceno, M. (...)Negrevergne, C. Nature. 418(6893):59-62
"Reissner-Nordström black hole lensing" (2002) Eiroa, E.F.; Romero, G.E.; Torres, D.F. Physical Review D. 66(2)
"Deparametrization and quantization of the Taub universe" (2002) Giribet, G.; Simeone, C. International Journal of Modern Physics A. 17(21):2885-2896
"Infinite-range quantum random Heisenberg magnet" (2002) Arrachea, L.; Rozenberg, M.J. Physical Review B - Condensed Matter and Materials Physics. 65(22):2244301-22443011
"Comments on quantum cosmology with extrinsic time" (2001) Giribet, G.; Simeone, C. Physics Letters, Section A: General, Atomic and Solid State Physics. 287(5-6):344-348
"Quantum engineering: Protecting the quantum world" (2001) Paz, J.P. Nature. 412(6850):869-870
"Interaction-induced chaos in a two-electron quantum dot system" (2001) Fendrik, A.J.; Sánchez, M.J.; Tamborenea, P.I. Physical Review B - Condensed Matter and Materials Physics. 63(11)
"Global phase time and path integral for string cosmological models" (2001) Giribet, G.; Simeone, C. Modern Physics Letters A. 16(1):19-27
"Controlled dephasing of Andreev states in superconducting quantum point contacts" (2001) Despósito, M.A.; Levy Yeyati, A. Physical Review B - Condensed Matter and Materials Physics. 64(14):1405111-1405114
"Quantization of the Taub model with extrinsic time" (2001) Catren, G.; Ferraro, R. Physical Review D. 63(2)
"Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules" (2000) Zitto, M.E.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P. Chemical Physics. 259(1):1-9
"Anomalies and symmetries of the regularized action" (2000) Fosco, C.D.; Mazzitelli, F.D. Physics Letters, Section B: Nuclear, Elementary Particle and High-Energy Physics. 481(1):129-135
"CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2" (2000) Caputo, M.C.; Ferraro, M.B.; Ridruejo, C. Journal of Molecular Structure: THEOCHEM. 501-502:407-418