Dr. Johannes Hachmann

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Citations	3521	1995
h-index	21	18
i10-index	26	25

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Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerified email at caltech.edu
Mojtaba HaghighatlariPfizer - UC Berkeley, SUNY BuffaloVerified email at pfizer.com
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)Verified email at utoronto.ca
Roberto Olivares-AmayaVice President, Machine LearningVerified email at lifeminetx.com
Mohammad Atif Faiz AfzalPrincipal Scientist, Schrodinger Inc.Verified email at buffalo.edu
Sule Atahan-EvrenkTOBB University of Economics and Technology, Ankara, TurkiyeVerified email at etu.edu.tr
Carlos Amador-BedollaProfessor of Chemistry, Facultad de Química, Universidad Nacional Autónoma de MéxicoVerified email at unam.mx
Leslie Vogt-MarantoDepartment of Chemistry (Tuckerman), New York UniversityVerified email at nyu.edu
Roel S. Sanchez-Carrerawww.basf.comVerified email at gatech.edu
Gaurav VishwakarmaChemical and Biological Engineering, University at BuffaloVerified email at buffalo.edu
Debashree GhoshProfessor, Indian Association for the Cultivation of ScienceVerified email at iacs.res.in
Laszlo Ryan SeressVerified email at post.harvard.edu
Aryeh Gold-ParkerConsultant, Energy and Environmental EconomicsVerified email at ethree.com
Süleyman ErDepartment Head & Group Leader at DIFFERVerified email at differ.nl
Anatoliy SokolovStanford, University of IowaVerified email at dow.com
Adrian JinichUniversity of California, San DiegoVerified email at health.ucsd.edu
Zhenan BaoStanford UniversityVerified email at stanford.edu
Chong ChengUniversity at BuffaloVerified email at buffalo.edu
Steven A. LopezAssociate Professor Northeastern UniversityVerified email at northeastern.edu
Edward O. Pyzer-KnappChief Scientific Officer | Editor in Chief, Applied AI LettersVerified email at xyme.ai

Dr. Johannes Hachmann

Associate Professor in the Department of Chemical and Biological Engineering, University at Buffalo

Verified email at buffalo.edu - Homepage

quantum chemistry computational chemistry big data materials informatics machine learning


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The Harvard Clean Energy Project: Large-scale computational screening and design of organic photovoltaics on the World Community Grid J Hachmann, R Olivares-Amaya, S Atahan-Evrenk, C Amador-Bedolla, ... The Journal of Physical Chemistry Letters 2 (17), 2241-2251, 2011	721	2011
The radical character of the acenes: A density matrix renormalization group study J Hachmann, JJ Dorando, M Avilés, GKL Chan The Journal of Chemical Physics 127 (13), 134309, 2007	520	2007
Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene D Ghosh, J Hachmann, T Yanai, GKL Chan The Journal of Chemical Physics 128 (14), 144117, 2008	388	2008
Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry–the Harvard Clean Energy Project J Hachmann, R Olivares-Amaya, A Jinich, AL Appleton, ... Energy & Environmental Science 7 (2), 698-704, 2014	280	2014
Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group J Hachmann, W Cardoen, GKL Chan The Journal of Chemical Physics 125 (14), 144101, 2006	247	2006
Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics R Olivares-Amaya, C Amador-Bedolla, J Hachmann, S Atahan-Evrenk, ... Energy & Environmental Science 4 (12), 4849-4861, 2011	214	2011
The Harvard Organic Photovoltaic Dataset SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ... Scientific Data 3, 160086, 2016	128	2016
Advances of machine learning in molecular modeling and simulation M Haghighatlari, J Hachmann Current Opinion in Chemical Engineering 23, 51-57, 2019	125	2019
An introduction to the density matrix renormalization group ansatz in quantum chemistry GKL Chan, JJ Dorando, D Ghosh, J Hachmann, E Neuscamman, H Wang, ... Frontiers in Quantum Systems in Chemistry and Physics, 49-65, 2008	99	2008
Targeted excited state algorithms JJ Dorando, J Hachmann, GKL Chan The Journal of Chemical Physics 127 (8), 084109, 2007	86	2007
ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data M Haghighatlari, G Vishwakarma, D Altarawy, R Subramanian, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (4), e1458, 2020	81	2020
Metrics for Benchmarking and Uncertainty Quantification: Quality, Applicability, and a Path to Best Practices for Machine Learning in Chemistry G Vishwakarma, A Sonpal, J Hachmann Trends in Chemistry 3, 146-156, 2021	73	2021
Analytic response theory for the density matrix renormalization group JJ Dorando, J Hachmann, GKL Chan The Journal of Chemical Physics 130 (18), 184111, 2009	69	2009
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, 14610-14618, 2019	58	2019
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), 241712, 2018	56	2018
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	48	2018
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, 8374-8383, 2019	46	2019
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, 4452-4460, 2019	42	2019
The nodes of Hartree–Fock wavefunctions and their orbitals J Hachmann, PTA Galek, T Yanai, GKL Chan, NC Handy Chemical Physics Letters 392 (1-3), 55-61, 2004	32	2004
Organic photovoltaics C Amador-Bedolla, R Olivares-Amaya, J Hachmann, A Aspuru-Guzik Informatics for Materials Science and Engineering: Data-driven Discovery for …, 2013	25	2013

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