Search Results - "Hachmann, Johannes"

Advances of machine learning in molecular modeling and simulation by Haghighatlari, Mojtaba, Hachmann, Johannes

“…[Display omitted] In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a…”
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The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid by Hachmann, Johannes, Olivares-Amaya, Roberto, Atahan-Evrenk, Sule, Amador-Bedolla, Carlos, Sánchez-Carrera, Roel S, Gold-Parker, Aryeh, Vogt, Leslie, Brockway, Anna M, Aspuru-Guzik, Alán

“…This Perspective introduces the Harvard Clean Energy Project (CEP), a theory-driven search for the next generation of organic solar cell materials. We give a…”
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Revisiting the polytopal rearrangements in penta-coordinate d7-metallocomplexes: modified Berry pseudorotation, octahedral switch, and butterfly isomerization by Asatryan, Rubik, Ruckenstein, Eli, Hachmann, Johannes

“…This paper provides a first-principles theoretical investigation of the polytopal rearrangements and fluxional behavior of five-coordinate d7-transition metal…”
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The Harvard organic photovoltaic dataset by Lopez, Steven A., Pyzer-Knapp, Edward O., Simm, Gregor N., Lutzow, Trevor, Li, Kewei, Seress, Laszlo R., Hachmann, Johannes, Aspuru-Guzik, Alán

“…The Harvard Organic Photovoltaic Dataset (HOPV15) presented in this work is a collation of experimental photovoltaic data from the literature, and…”
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Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining by Afzal, Mohammad Atif Faiz, Haghighatlari, Mojtaba, Ganesh, Sai Prasad, Cheng, Chong, Hachmann, Johannes

“…We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or…”
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Roaming-like Mechanism for Dehydration of Diol Radicals by Asatryan, Rubik, Pal, Yudhajit, Hachmann, Johannes, Ruckenstein, Eli

“…Diol radicals (DRs) are important intermediates in biocatalysis, atmospheric chemistry, and biomass combustion. They are particularly generated from photolysis…”
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Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space by Hachmann, Johannes, Afzal, Mohammad Atif Faiz, Haghighatlari, Mojtaba, Pal, Yudhajit

“…The use of modern data science has recently emerged as a promising new path to tackling the complex challenges involved in the creation of next-generation…”
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ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data by Haghighatlari, Mojtaba, Vishwakarma, Gaurav, Altarawy, Doaa, Subramanian, Ramachandran, Kota, Bhargava U., Sonpal, Aditya, Setlur, Srirangaraj, Hachmann, Johannes

“…ChemML is an open machine learning (ML) and informatics program suite that is designed to support and advance the data‐driven research paradigm that is…”
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A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules by Afzal, Mohammad Atif Faiz, Sonpal, Aditya, Haghighatlari, Mojtaba, Schultz, Andrew J, Hachmann, Johannes

“…The process of developing new compounds and materials is increasingly driven by computational modeling and simulation, which allow us to characterize…”
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The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry by Ferguson, Andrew L, Hachmann, Johannes, Miller, Thomas F, Pfaendtner, Jim

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Revisiting the polytopal rearrangements in penta-coordinate d 7 -metallocomplexes: modified Berry pseudorotation, octahedral switch, and butterfly isomerization by Asatryan, Rubik, Ruckenstein, Eli, Hachmann, Johannes

“…This paper provides a first-principles theoretical investigation of the polytopal rearrangements and fluxional behavior of five-coordinate d -transition metal…”
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Revisiting the polytopal rearrangements in penta-coordinate d7-metallocomplexes: modified Berry pseudorotation, octahedral switch, and butterfly isomerizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00703e by Asatryan, Rubik, Ruckenstein, Eli, Hachmann, Johannes

“…This paper provides a first-principles theoretical investigation of the polytopal rearrangements and fluxional behavior of five-coordinate d 7 -transition…”
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The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry by Ferguson, Andrew L, Hachmann, Johannes, Miller, Thomas F, Pfaendtner, Jim

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Revisiting the polytopal rearrangements in penta-coordinate d7-metallocomplexes: modified Berry pseudorotation, octahedral switch, and butterfly isomerization† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00703e Click here for additional data file by Asatryan, Rubik, Ruckenstein, Eli, Hachmann, Johannes

“…New rearrangement mechanism prototypes are introduced to account for the non-ideal coordination and fluxional behavior of five-coordinate metalo-complexes…”
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The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry by Ferguson, Andrew L, Hachmann, Johannes, Miller, Thomas F, Pfaendtner, Jim

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A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules† †Electronic supplementary information (ESI) available: It provides the SMILES of the virtual compound library, SAscores of the 15 building blocks, and details of the computational and experimental data underlying the figures and tables throughout this paper and that were used in the statistical analysis. We also provide the list of descriptors used to develop the DNN mod by Afzal, Mohammad Atif Faiz, Sonpal, Aditya, Haghighatlari, Mojtaba, Schultz, Andrew J., Hachmann, Johannes

“…Computational pipeline for the accelerated discovery of organic materials with high refractive index via high-throughput screening and machine learning. The…”
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Open Chemistry, JupyterLab, REST, and quantum chemistry by Hanwell, Marcus D., Harris, Chris, Genova, Alessandro, Haghighatlari, Mojtaba, El Khatib, Muammar, Avery, Patrick, Hachmann, Johannes, Jong, Wibe Albert

“…© 2020 The Authors. International Journal of Quantum Chemistry published by Wiley Periodicals LLC. Quantum chemistry must evolve if it wants to fully leverage…”
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Open Chemistry, JupyterLab, REST, and quantum chemistry by Hanwell, Marcus D., Harris, Chris, Genova, Alessandro, Haghighatlari, Mojtaba, El Khatib, Muammar, Avery, Patrick, Hachmann, Johannes, Jong, Wibe Albert

“…Quantum chemistry must evolve if it wants to fully leverage the benefits of the internet age, where the worldwide web offers a vast tapestry of tools that…”
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ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data by Haghighatlari, Mojtaba, Vishwakarma, Gaurav, Altarawy, Doaa, Subramanian, Ramachandran, Kota, Bhargava U., Sonpal, Aditya, Setlur, Srirangaraj, Hachmann, Johannes

“…ChemML is an open machine learning (ML) and informatics program suite that is designed to support and advance the data-driven research paradigm that is…”
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High-speed visualization of acoustically excited cavitation bubbles in a cluster near a rigid boundary by Vaidya, Haresh Anant, Ertunç, Özgür, Lichtenegger, Thomas, Hachmann, Johannes, Delgado, Antonio, Skupin, Andreas

“…In the present work, high-speed visualizations at one million frames/s have been used to study the oscillation characteristics of acoustic cavitation bubbles…”
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