GIULIO ALBERINI; PAZ SERGIO ALEXIS; BEATRICE CORRADI; CAMERON F. ABRAMS; FABIO BENFENATI; LUCA MARAGLIANO

Molecular Dynamics Simulations of Ion Permeation in Human Voltage-Gated Sodium Channels

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2023

RUDERMAN, ANDRÉS; OVIEDO, MARÍA BELÉN; PAZ, SERGIO ALEXIS; LEIVA, EZEQUIEL P.M.

Diversity of Behavior after Collisions of Sn and Si Nanoparticles Found Using a New Density Functional Tight-Binding Method

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2023 vol. 127 p. 8955 - 8965

FERNANDEZ, F.; OTERO, M.; OVIEDO, M.B.; BARRACO, D.E.; PAZ, S.A.; LEIVA, E.P.M.

NMR, x-ray, and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method

PHYSICAL REVIEW B; Año: 2023 vol. 108

OVIEDO, MA. BELÉN; FERNANDEZ, FRANCISCO; OTERO, MANUEL; LEIVA, EZEQUIEL P. M.; PAZ, S. ALEXIS; PAZ, S. ALEXIS

Density Functional Tight-Binding Model for Lithium-Silicon Alloys

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2023 vol. 127 p. 2637 - 2645

FERNANDEZ, FRANCISCO; PAZ, SERGIO ALEXIS; OTERO, MANUEL; BARRACO, DANIEL; LEIVA, EZEQUIEL P. M.

Characterization of amorphous LixSi structures from ReaxFF via accelerated exploration of local minima

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2021 vol. 23 p. 16776 - 16784

DE LA ROSA ABAD, JUAN A.; LONDOÑO-CALDERON, ALEJANDRA; BRINGA, EDUARDO M.; SOLDANO, GERMAN J.; PAZ, SERGIO. A.; SANTIAGO, ULISES; MEJÍA-ROSALES, SERGIO J.; YACAMÁN, MIGUEL JOSÉ; MARISCAL, MARCELO M.

Soft or Hard? Investigating the Deformation Mechanisms of Au–Pd and Pd Nanocubes under Compression: An Experimental and Molecular Dynamics Study

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2021 vol. 125 p. 25298 - 25306

RIBONE, SERGIO R.; PAZ, S. ALEXIS; ABRAMS, CAMERON F.; VILLARREAL, MARCOS A.

Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking

J. COMPUT. AIDED MOL. RESIGN; Año: 2021

FARIGLIANO, LUCAS M.; VILLARREAL, MARCOS A.; LEIVA, EZEQUIEL P. M.; PAZ, S. ALEXIS

Thermodynamics of Nanoparticle Coalescence at Different Temperatures via Well-Tempered Metadynamics

JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2020 vol. 124 p. 24009 - 24016

PAZ, S. ALEXIS; MARAGLIANO, LUCA; ABRAMS, CAMERON F.

Effect of Intercalated Water on Potassium Ion Transport through Kv1.2 Channels Studied via On-the-Fly Free-Energy Parametrization

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2018 vol. 14 p. 2743 - 2750

PAZ, S.; ABRAMS, CAMERON

Testing Convergence of Different Free-Energy Methods in a Simple Analytical System with Hidden Barriers

Computation; Año: 2018 vol. 6

PAZ SERGIO ALEXIS; CAMERON F. ABRAMS; ERIC VANDEN-EIJNDEN

Polymorphism at 129 dictates metastable conformations of the human prion protein N-terminal β-sheet

Chemical Science; Año: 2017 vol. 8 p. 1225 - 1232

FARIGLIANO, LUCAS M.; PAZ, SERGIO A.; LEIVA, EZEQUIEL P. M.; VILLARREAL, MARCOS A.

Coalescence of Nanoclusters Analyzed by Well-Tempered Metadynamics. Comparison with Straightforward Molecular Dynamics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2017 vol. 13 p. 3874 - 3880

PAZ SERGIO ALEXIS; CAMERON F. ABRAMS

Free energy and hidden barriers of the beta-sheet structure of the Prion protein

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2015

MARÍA CECILIA BLANCO; S. A. PAZ; NASSIF VIVIAN; JULIO GUIMPEL; RAÚL CARBONIO

Synthesis and characterization of the new two-dimensional Heisenberg antiferromagnet double perovskite BaLaCuSbO6

DALTON TRANSACTIONS; Lugar: CAMBRIDGE; Año: 2015 vol. 44 p. 10860 - 10866

PAZ SERGIO ALEXIS; E. P. M. LEIVA

Time recovery for a complex process using accelerated dynamics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2015 vol. 11 p. 1725 - 1734

PAZ SERGIO ALEXIS; EZEQUIEL PEDRO MARCOS LEIVA

Unveiling the mechanism of core-shell formation by counting the relative occurrence of microstates

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2014 vol. 595 p. 87 - 90

S. A. PAZ; M. E. ZOLOFF MICHOFF; C. F. A. NEGRE; J. A. OLMOS-ASAR; M. M. MARISCAL; C. G. SANCHEZ; E. P. M. LEIVA

Anchoring sites to the STM tip can explain multiple peaks in single molecule conductance histograms

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2013 vol. 15 p. 1526 - 1531

S. A. PAZ; M. E. ZOLOFF MICHOFF; C. F. A. NEGRE; J. A. OLMOS-ASAR; M. M. MARISCAL; C. G. SANCHEZ; E. P. M. LEIVA

Configurational Behavior and Conductance of Alkanedithiol Molecular Wires from Accelerated Dynamics Simulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2012 vol. 8 p. 4539 - 4545

S. A. PAZ; E. P. M. LEIVA; J. JELLINEK ; M. M. MARISCAL

Properties of rotating nanoalloys formed by cluster collision: A computer simulation study

JOURNAL OF CHEMICAL PHYSICS; Año: 2011 vol. 134 p. 94701 - 947017