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Mohammad Atif Faiz Afzal
Mohammad Atif Faiz Afzal
Principal Scientist, Schrodinger Inc.
E-mail confirmado em buffalo.edu - Página inicial
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Functionally graded hydroxyapatite-alumina-zirconia biocomposite: Synergy of toughness and biocompatibility
MAF Afzal, P Kesarwani, KM Reddy, S Kalmodia, B Basu, K Balani
Materials Science and Engineering: C 32 (5), 1164-1173, 2012
1322012
Bactericidal effect of silver-reinforced carbon nanotube and hydroxyapatite composites
MAF Afzal, S Kalmodia, P Kesarwani, B Basu, K Balani
Journal of biomaterials applications 27 (8), 967-978, 2013
582013
Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers
MAF Afzal, C Cheng, J Hachmann
The Journal of Chemical Physics 148 (24), 2018
562018
Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining
MAF Afzal, M Haghighatlari, SP Ganesh, C Cheng, J Hachmann
The Journal of Physical Chemistry C 123 (23), 14610-14618, 2019
512019
High-throughput molecular dynamics simulations and validation of thermophysical properties of polymers for various applications
MAF Afzal, AR Browning, A Goldberg, MD Halls, JL Gavartin, T Morisato, ...
ACS Applied Polymer Materials 3 (2), 620-630, 2020
482020
Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space
J Hachmann, MAF Afzal, M Haghighatlari, Y Pal
Molecular Simulation 44 (11), 921-929, 2018
452018
A Deep Neural Network Model for Packing Density Predictions and its Application in the Study of 1.5 Million Organic Molecules
MAF Afzal, A Sonpal, M Haghighatlari, AJ Schultz, J Hachmann
Chemical Science 10 (36), 8374-8383, 2019
422019
Benchmarking DFT approaches for the calculation of polarizability inputs for refractive index predictions in organic polymers
MAF Afzal, J Hachmann
Physical Chemistry Chemical Physics 21 (8), 4452-4460, 2019
382019
Enhanced electrical conductivity of suspended carbon nanofibers: effect of hollow structure and improved graphitization
SK Das, MAF Afzal, S Srivastava, S Patil, A Sharma
Carbon 108, 135-145, 2016
322016
From virtual high-throughput screening and machine learning to the discovery and rational design of polymers for optical applications
MAF Afzal
State University of New York at Buffalo, 2018
192018
A physics-infused deep learning model for the prediction of refractive indices and its use for the large-scale screening of organic compound space
M Haghighatlari, G Vishwakarma, MAF Afzal, J Hachmann
152019
Molecular-level examination of amorphous solid dispersion dissolution
MA Faiz Afzal, K Lehmkemper, E Sobich, TF Hughes, DJ Giesen, T Zhang, ...
Molecular Pharmaceutics 18 (11), 3999-4014, 2021
102021
Framing the Role of Big Data and Modern Data Science in Chemistry
J Hachmann, T Windus, J McLean, V Allwardt, Schrimpe_Rutledge, ...
https://www.nsf.gov/mps/che/workshops …, 2018
92018
Chemlg–a program suite for the generation of compound libraries and the survey of chemical space
MAF Afzal, G Vishwakarma, JA Dudwadkar, M Haghighatlari, ...
62019
The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins
MAF Afzal, JM Younker, G Rodriguez
ChemRxiv, 2018
62018
High-throughput computational studies in catalysis and materials research, and their impact on rational design
MAF Afzal, J Hachmann
HANDBOOK ON BIG DATA AND MACHINE LEARNING IN THE PHYSICAL SCIENCES: Volume 1 …, 2020
52020
ChemHTPS 0.6—An automated virtual high-throughput screening program suite for chemical and materials data generation
J Hachmann, WS Evangelista, MAF Afzal
52017
Using Molecular Simulation with High-Temperature Composites Resins
M Afzal, J Sanders, A Goldberg, A Browning, MD Halls
SAMPE 2019, 2019
42019
ChemLG-A smart and massively parallel molecular library generator
MAF Afzal, J Hachmann
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
32016
Development of scalable and generalizable machine learned force field for polymers
S Mohanty, J Stevenson, AR Browning, L Jacobson, K Leswing, MD Halls, ...
Scientific Reports 13 (1), 17251, 2023
22023
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