2021

Rincón D A, Doerr M, Daza M C, Hydrogen Bonds and n → π* Interactions in the Acetylation of Propranolol Catalyzed by Candida antarctica Lipase B: A QTAIM Study, ACS Omega 2021: 6:20992, doi: 10.1021/acsomega.1c02559

Doerr M, Romero A, Daza M C, Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol – a computational study, J. Mol. Mod. 2021; 27:198, doi: 10.1007/s00894-021-04808-y

2018

Daza Espinosa M C, Hernández D M, Rodríguez-Serrano A S, Doerr M, Efecto de la estructura molecular sobre el espectro electrónico vertical de la oxoglaucina, Rev Col Quim 2018; 64:64-76, doi: 10.15446/rev.colomb.quim.v47n1.62419

Barrera Valderrama D I, Doerr M, Daza Espinosa M C, Función de los confórmeros de ataque cercano en la acilación enantioselectiva del (R,S)-propranolol catalizada por lipasa B de Candida antarctica, Rev. Col. Biotec. 2018; 20:16-30, doi: 10.15446/rev.colomb.biote.v20n1.73652

Lans Vargas I, Daza Espinosa M C, Seco Arias J, Burbano Ceron R E, The Dimer-of-Trimers Assembly Prevents Catalysis at the Transferase Site of Prokaryotic FAD Synthase, Biophys. J. 2018; 115:1-8, doi: 10.1016/j.bpj.2018.08.011

2017

Escorcia A, Sen K, Daza M, Doerr M, Thiel W, Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B, ACS Catalysis 2017; 7:114-127. doi:10.1021/acscatal.6b02310

Rodriguez-Serrano A, Daza M, Doerr M, Tatchen JE, Marian CM, Protonation-state driven photophysics in phenothiazinium dyes: Intersystem crossing and singlet oxygen production, ChemPhotoChem 2017; 1:459-469, doi: 10.1002/cptc.201700069

Quintero-Saumeth J, Rincon DA, Doerr M, Daza MC, Concerted double proton-transfer electron-transfer between catechol and superoxide radical anion, Phys. Chem. Chem. Phys. 2017; 19:26179-26190, doi: 10.1039/C7CP03930A

2016

Bettinger HF, Tönshoff C, Doerr M, Sanchez-Garcia E, Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study, J Chem Theor Comput 2016; 12:305-312, doi: 10.1021/acs.jctc.5b00671

Martinez JI, Frago S, Lans I, Alonso PJ, Garcia-Rubio, I, Medina M. Spin Densities in Flavin Analogs within a Flavoprotein. Biophys J. 2016;110:561-571. doi: 10.1016/j.bpj.2015.11.3525

2015

Rodriguez-Serrano A, Rai-Constapel V, Daza MC, Doerr M, Marian CM. Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin–orbit coupling. Phys Chem Chem Phys.  2015;17(17):11350-11358.  doi:10.1039/C5CP00194C.

2014

Escorcia AM, Daza MC, Doerr M. Computational study of the enantioselectivity of the O-acetylation of (R, S)-propranolol catalyzed by Candida antarctica lipase B.
J Mol Catal B Enzym. 2014;108:21-31. doi:10.1016/j.molcatb.2014.06.010.

2013

Escorcia AM, Molina D, Daza MC, Doerr M. Acetylation of (R, S)-propranolol catalyzed by Candida antarctica lipase B: An experimental and computational study.
J Mol Catal B Enzym. 2013;98:21-29. doi:10.1016/j.molcatb.2013.09.019.

Diaz-Uribe CE, Daza MC, Páez-Mozo EA, Martínez O. F, Guedes CLB, Di Mauro E. Visible light singlet oxygen production with tetra(4-carboxyphenyl)porphyrin/SiO₂.
J Photochem Photobiol A Chem. 2013;259:47-52. doi:10.1016/j.jphotochem.2013.03.005.

Acelas M, Gil E, Doerr M, Daza MC, Urbina JM. Synthesis of new N-phenyl-N-(1-phenylhex- 5-en-1-yl)acetamides and their 1H-NMR conformational study. Rev Colomb Quim. 2013:1-8.

2012

Rodríguez-Serrano Á, Daza MC, Doerr M, Villaveces JL. Proton Transfer From 1,4-Pentadiene to Superoxide Radical Anion: A QTAIM Analysis. Rev Colomb Quim. 2012:409-432.

Rodriguez-Serrano A, Rai-Constapel V, Daza MC, Doerr M, Marian CM. A theoretical study of thionine: spin-orbit coupling and intersystem crossing. Photochem Photobiol Sci. 2012;11(12):1860-1867. doi:10.1039/c2pp25224d.

Uribe CD, Daza M, PáezMozo E, Martínez F. Kinetic of the photooxidation of 4-chlorophenol with singlet oxygen generated by the tetra(4- carboxyphenyl)porphyrin adsorbed on silicon dioxide. Rev Fac Ing. 2012;(62):83-90.

Rodriguez-Serrano A, Daza MC, Doerr M, Marian CM. A quantum chemical investigation of the electronic structure of thionine. Photochem Photobiol Sci. 2012;11(2):397-408. doi:10.1039/c1pp05267e.

Sun Q, Li Z, Lan Z, et al. Isomerization mechanism of the HcRed fluorescent protein chromophore. Phys Chem Chem Phys. 2012;14(32):11413-11424. doi:10.1039/c2cp41217a.

2010

Hsiao Y-W, Sanchez-Garcia E, Doerr M, Thiel W. Quantum refinement of protein structures: implementation and application to the red fluorescent protein DsRed.M1. J Phys Chem B. 2010;114(46):15413-15423. doi:10.1021/jp108095n.

Diaz-Uribe CE, Daza MC, Martínez F, Páez-Mozo EA, Guedes CLB, Di Mauro E. Visible light superoxide radical anion generation by tetra(4-carboxyphenyl)porphyrin/TiO2: EPR characterization. J Photochem Photobiol A Chem. 2010;215(2-3):172-178. doi:10.1016/j.jphotochem.2010.08.013.

Sanchez-Garcia E, Doerr M, Thiel W. QM/MM study of the absorption spectra of DsRed.M1 chromophores. J Comput Chem. 2010;31(8):1603-1612. doi:10.1002/jcc.21443.

Parac M, Doerr M, Marian CM, Thiel W. QM/MM calculation of solvent effects on absorption spectra of guanine. J Comput Chem. 2010;31(1):90-106. doi:10.1002/jcc.21233.

Uribe EA, Daza MC, Villaveces JL. CoHn (n=1–3): Classical and non-classical cobalt polyhydride. Chem Phys Lett. 2010;490(4-6):143-147. doi:10.1016/j.cplett.2010.03.049.

Uribe EA, Daza MC, Villaveces JL, Delgado SA. On the nature of copperhydrogen bonding: AIM and NBO analysis of CuH n (1 < n < 6) complexes. Int J Quantum Chem. 2010;110(3):524-531. doi:10.1002/qua.22164.

Sun Q, Doerr M, Li Z, Smith SC, Thiel W. QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed. Phys Chem Chem Phys. 2010;12(10):2450-2458. doi:10.1039/b918523b.

2009

Sanchez-Garcia E, Doerr M, Hsiao Y-W, Thiel W. QM/MM study of the monomeric red fluorescent protein DsRed.M1. J Phys Chem B. 2009;113(52):16622-16631. doi:10.1021/jp9069042.

Díaz CE, León F, Daza MC. Oxidación de linoleato de metilo con oxígeno singulete generado químicamente por el sistema molibdato de sodio/peróxido de hidrógeno Oxidation of methyl linoleate with chemically generated singlet oxygen by the sodium molibdate/hydrogen peroxide system. Rev Fac Ing Univ Antioquia. 2009;48:38-44.

Daza MC, Doerr M, Salzmann S, Marian CM, Thiel W. Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing. Phys Chem Chem Phys. 2009;11(11):1688-1696. doi:10.1039/b815724c.

Zárate X, Daza MC, Villaveces JL. Hydrogen bonds C–H⋯O in superoxide anion radical – 1,4-Pentadiene complexes. J Mol Struct THEOCHEM. 2009;893(1-3):77-83. doi:10.1016/j.theochem.2008.09.020.

2008

Schulz S, Bauer T, Hoffbauer W, et al. Stepwise conversion of a single source precursor into crystalline AlN by transamination reaction. J Solid State Chem. 2008;181(3):530-538. doi:10.1016/j.jssc.2007.12.026.

Diaz C, León F, Martínez F, Daza MC. Oxidación de antraceno con oxígeno singulete generado químicamente por el sistema molibdato de sodio/peróxido de hidrógeno. Rev Colomb Quim. 2008:45-53. http://www.scielo.org.co/pdf/rcq/v37n1/v37n1a04.pdf.

2007

Doerr M, Marian CM. Reverse Monte Carlo modelling of amorphous Si 3 B 3 N 7 using scattering and 15 N NMR data. J Phys Condens Matter. 2007;19(5):056201. doi:10.1088/0953-8984/19/5/056201.

2006

Doerr M, Marian CM. The ¹⁵N chemical shifts in mixed NB₂Si and NBSi₂ environments of Si₃B₃N₇–a theoretical investigation. Solid State Nucl Magn Reson. 2006;30(1):16-28. doi:10.1016/j.ssnmr.2005.12.003.

Daza MC, Restrepo G, Uribe EA, Villaveces JL. Quantum chemical and chemotopological study of fourth row monohydrides. Chem Phys Lett. 2006;428(1-3):55-61. doi:10.1016/j.cplett.2006.07.014.

2005

Uribe EA, Daza MC, Restrepo G. Chemotopological study of the fourth period mono-hydrides. World Sci Eng Acad Soc. July 2005:38.

2002

Molina JM, Dobado JA, Daza MC, Villaveces JL. Structure and bonding of weak hydrogen peroxide complexes. J Mol Struct THEOCHEM. 2002;580(1-3):117-126. doi:10.1016/S0166-1280(01)00602-9.

Doerr M, Frenking G. Why are the Homoleptic Diyl Complexes M(InR)₄ with M = Ni and Pt Stable Compounds while only Ni(CO)₄ but not Pt(CO)₄ can become Isolated? A Theoretical Study of M(EMe)4₄ and M(CO)₄ (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl). Zeitschrift für Anorg und Allg Chemie. 2002;628(4):843. doi:10.1002/1521-3749(200205)628:4<843::AID-ZAAC843>3.0.CO;2-Q.

2000

Daza MC, Dobado JA, Molina Molina J, Luis Villaveces J. Structure and bonding of H2O2···X complexes with (X = NO⁺, CN^–, HCN, HNC, CO). Phys Chem Chem Phys. 2000;2(18):4089-4094. doi:10.1039/b001885f.

1999

Daza MC, Dobado JA, Molina JM, Salvador P, Duran M, Villaveces JL. Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F^–, Cl^–, Br^–, Li⁺, Na⁺) complexes. J Chem Phys. 1999;110(24):11806. doi:10.1063/1.479166.

1993

Daza MC, Sandalio LM, Quijano-Rico M, del Río LA. Isoenzyme pattern of superoxide dismutase in coffee leaves from cultivars susceptible and resistant to the rust Hemileia vastatrix. J Plant Physiol. 1993;141(5):521-526. doi:10.1016/S0176-1617(11)80450-5.

1992

Daza M, Montes V, Quijano-Rico M, Del Río LA. Perfiles isoenzimáticos de superóxido dismutasa en cafeto. Rev Acad Colomb Cienc. 1992:404-408.