Mauricio D. Coutinho-Neto

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ivano tavernelliIBM Research - Zurich (ita'at'zurich.ibm.com)Verified email at zurich.ibm.com
Ursula RothlisbergerProfessor of Computational Chemistry and BiochemistryVerified email at epfl.ch
O. Anatole von LilienfeldUniversity of ViennaVerified email at univie.ac.at
Paula Homem-de-MelloCentro de Ciências Naturais e Humanas (CCNH), Universidade Federal do ABC (UFABC)Verified email at ufabc.edu.br
Cleiton Domingos MacielProfessor at IFSPVerified email at ifsp.edu.br
Wendel Andrade AlvesUniversidade Federal do ABCVerified email at ufabc.edu.br
Alexandre Reily RochaIFT - UnespVerified email at unesp.br
Ralph H. ScheicherDivision of Materials Theory, Dept of Physics & Astronomy, Uppsala University, SwedenVerified email at physics.uu.se
Gustavo Troiano FelicianoDepartamento de Engenharia, Física e Matemática, Instituto de Química, UNESP AraraquaraVerified email at unesp.br
P. OrdejonICN2 - Institut Català de Nanociència i NanotecnologiaVerified email at icn2.cat
Emerson Rodrigo da SilvaAssistant Professor, Department of Biophysics, Federal University of Sao PauloVerified email at unifesp.br
Remigio Cabrera-TrujilloInstituto de Ciencias Fisicas, Universidad Nacional Autonoma de MexicoVerified email at icf.unam.mx
Enrico TapaviczaAssociate Professor of Chemistry, California State University, Long BeachVerified email at csulb.edu
Mauricio S. BaptistaProfessor de Bioquímica, Universidade de São PauloVerified email at iq.usp.br
Vani X. Oliveira Jr.Assistant Professor of Chemistry, Federal University of ABC - UFABCVerified email at ufabc.edu.br
Ana Ligia Scott, Scott AL, AL Scott, An...Associate Professor at UFABC and Visiting Professor at University of PittsburghVerified email at ufabc.edu.br
Lauro Tatsuo KubotaProfessor, Instituto de Química - Universidade Estadual de Campinas, UnicampVerified email at unicamp.br
Jan BroeckhoveProfessor em., Dept. of Computer Science, Universiteit AntwerpenVerified email at uantwerpen.be
Luís Gustavo DiasChemistry Dept - FFCLRP - USPVerified email at ffclrp.usp.br
Herculano da Silva MartinhoUniversidade Federal do ABC (UFABC), Santo Andre-SP, BrazilVerified email at ufabc.edu.br

Mauricio D. Coutinho-Neto

Universidade Federal do ABC

Verified email at ufabc.edu.br

Density Functional Theory Bioinspired materials Redox Reactions QMMM


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Importance of van der Waals interactions in liquid water IC Lin, AP Seitsonen, MD Coutinho-Neto, I Tavernelli, U Rothlisberger The Journal of Physical Chemistry B 113 (4), 1127-1131, 2009	209	2009
Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr IC Lin, MD Coutinho-Neto, C Felsenheimer, OA von Lilienfeld, I Tavernelli, ... Physical Review B 75 (20), 205131, 2007	188	2007
The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations MD Coutinho-Neto, A Viel, U Manthe The Journal of chemical physics 121 (19), 9207-9210, 2004	114	2004
Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory E Tapavicza, IC Lin, OA von Lilienfeld, I Tavernelli, MD Coutinho-Neto, ... Journal of chemical theory and computation 3 (5), 1673-1679, 2007	75	2007
Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT IC Lin, OA von Lilienfeld, MD Coutinho-Neto, I Tavernelli, U Rothlisberger The Journal of Physical Chemistry B 111 (51), 14346-14354, 2007	69	2007
The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination A Viel, MD Coutinho-Neto, U Manthe The Journal of chemical physics 126 (2), 024308, 2007	68	2007
Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde T Hammer, MD Coutinho-Neto, A Viel, U Manthe The Journal of chemical physics 131 (22), 224109, 2009	64	2009
Capacitive DNA detection driven by electronic charge fluctuations in a graphene nanopore GT Feliciano, C Sanz-Navarro, MD Coutinho-Neto, P Ordejón, ... Physical Review Applied 3 (3), 034003, 2015	56	2015
Urea enhances the photodynamic efficiency of methylene blue SC Nuñez, TM Yoshimura, MS Ribeiro, HC Junqueira, C Maciel, ... Journal of Photochemistry and Photobiology B: Biology 150, 31-37, 2015	42	2015
ENDyne version 5 software for electron nuclear dynamics E Deumens, T Helgaker, A Diz, H Taylor, J Oreiro, B Mogensen, ... Quantum Theory Project, University of Florida, Gainesville FL, 32611-8435, 2002	31	2002
Self-assembly of arg–phe nanostructures via the solid–vapor phase method MS Liberato, S Kogikoski Jr, ER Silva, MD Coutinho-Neto, LPB Scott, ... The Journal of Physical Chemistry B 117 (3), 733-740, 2013	28	2013
Chiral organocatalysts based on lipopeptide micelles for aldol reactions in water BM Soares, AM Aguilar, ER Silva, MD Coutinho-Neto, IW Hamley, M Reza, ... Physical Chemistry Chemical Physics 19 (2), 1181-1189, 2017	26	2017
Self-assembly of peptide nanostructures onto an electrode surface for nonenzymatic oxygen sensing CP Sousa, MD Coutinho-Neto, MS Liberato, LT Kubota, WA Alves The Journal of Physical Chemistry C 119 (2), 1038-1046, 2015	22	2015
Abstraction and exchange mechanisms for the reaction at hyperthermal collision energies M Coutinho-Neto, E Deumens, Y Öhrn The Journal of chemical physics 116 (7), 2794-2802, 2002	20	2002
Electron nuclear dynamics of LiH and HF in an intense laser field J Broeckhove, MD Coutinho-Neto, E Deumens, Y Öhrn Physical Review A 56 (6), 4996, 1997	20	1997
Aggregation of photosensitizers: the role of dispersion and solvation on dimer formation energetics F Bettanin, TA de Carvalho Fontinelles, CD Maciel, LG Dias, ... Theoretical Chemistry Accounts 134 (12), 1-11, 2015	16	2015
Anharmonic transitions in nearly dry L-cysteine I TA Lima, ET Sato, ET Martins, P Homem-de-Mello, AF Lago, ... Journal of Physics: Condensed Matter 24 (19), 195104, 2012	14	2012
The interaction of an azo compound with a surfactant and ion pair adsorption to solid phases ACR Gomes, LDF Cafer, P Homem-de-Mello, MD Coutinho-Neto, ... Journal of colloid and interface science 367 (1), 370-377, 2012	13	2012
Donor-acceptor interaction in two-level-reduced molecular systems MD Coutinho-Neto, AAS da Gama Chemical physics 203 (1), 43-52, 1996	13	1996
Addressing the environment electrostatic effect on ballistic electron transport in large systems: a QM/MM-NEGF approach GT Feliciano, C Sanz-Navarro, MD Coutinho-Neto, P Ordejon, ... The Journal of Physical Chemistry B 122 (2), 485-492, 2018	12	2018

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