Dr. Johannes Hachmann
Dr. Johannes Hachmann
Associate Professor in the Department of Chemical and Biological Engineering, University at Buffalo
Verifierad e-postadress på buffalo.edu - Startsida
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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
4932011
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
4362007
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
2952008
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
2022014
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
1992006
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
1592011
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
812008
Targeted excited state algorithms
JJ Dorando, J Hachmann, GKL Chan
The Journal of Chemical Physics 127 (8), 084109, 2007
652007
The Harvard Organic Photovoltaic Dataset
SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ...
Scientific Data 3, 160086, 2016
592016
Analytic response theory for the density matrix renormalization group
JJ Dorando, J Hachmann, GKL Chan
The Journal of Chemical Physics 130 (18), 184111, 2009
582009
Advances of machine learning in molecular modeling and simulation
M Haghighatlari, J Hachmann
Current Opinion in Chemical Engineering 23, 51-57, 2019
422019
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
332018
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
322018
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
312004
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
252020
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
232019
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
232019
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
Chem. Sci. 10, 8374-8383, 2019
202019
From virtual high-throughput screening and machine learning to the discovery and rational design of polymers for optical applications
MAF Afzal, J Hachmann
University at Buffalo, The State University of New York, 2018
162018
Revisiting the polytopal rearrangements in penta-coordinate d 7-metallocomplexes: Modified Berry pseudorotation, octahedral switch, and butterfly isomerization
R Asatryan, E Ruckenstein, J Hachmann
Chemical Science 8 (8), 5512-5525, 2017
132017
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Artiklar 1–20