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 LilienfeldProfessor of Computational Materials Discovery, Faculty of Physics, University 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
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
Wendel Andrade AlvesUniversidade Federal do ABCVerified email at ufabc.edu.br
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
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
Emerson Rodrigo da SilvaAssistant Professor, Department of Biophysics, Federal University of Sao PauloVerified email at unifesp.br
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
Herculano da Silva MartinhoUniversidade Federal do ABC (UFABC), Santo Andre-SP, BrazilVerified email at ufabc.edu.br
Fabio Furlan FerreiraCCNH, UFABCVerified email at ufabc.edu.br

Mauricio D. Coutinho Neto

Universidade Federal do ABC

Verified email at ufabc.edu.br

Weak interactions density functional theory materials design large amplitude motion in biomolecules 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	207	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	180	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	109	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	72	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	68	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	64	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	60	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	53	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	34	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	30	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
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	21	2015
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	20	2017
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	19	1997
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
High Performance Computing in Science and Engineering, Garching/Munich 2009: Transactions of the Fourth Joint HLRB and KONWIHR Review and Results Workshop, Dec. 8-9, 2009 … S Wagner, M Steinmetz, A Bode, MM Müller Springer Science & Business Media, 2010	14	2010
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	13	2015
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	12	2012
Donor-acceptor interaction in two-level-reduced molecular systems MD Coutinho-Neto, AAS da Gama Chemical physics 203 (1), 43-52, 1996	12	1996

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