J. Hachmann

发表

Advances of machine learning in molecular modeling and simulation

Mojtaba Haghighatlari, J. Hachmann, 2019, Current Opinion in Chemical Engineering.

Alán Aspuru-Guzik, J. Hachmann, C. Amador-Bedolla, 2013 .

ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data

Srirangaraj Setlur, Bhargava Urala Kota, Johannes Hachmann, 2019, WIREs Computational Molecular Science.

An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry

Debashree Ghosh, Garnet Kin-Lic Chan, Johannes Hachmann, 2007, 0711.1398.

Benchmarking DFT approaches for the calculation of polarizability inputs for refractive index predictions in organic polymers.

J. Hachmann, M. A. F. Afzal, 2019, Physical chemistry chemical physics : PCCP.

Roaming-like Mechanism for Dehydration of Diol Radicals.

J. Hachmann, E. Ruckenstein, Rubik Asatryan, 2018, The journal of physical chemistry. A.

Conjugates of double-stranded oligonucleotides with poly(ethylene glycol) and keyhole limpet hemocyanin: a model for treating systemic lupus erythematosus.

G. M. Iverson, J. Hachmann, S. Coutts, 1994, Bioconjugate chemistry.

Targeted excited state algorithms.

Jonathan J. Dorando, G. Chan, J. Hachmann, 2007, The Journal of chemical physics.

First-principles screening and design of organic photovoltaic materials on the World Community Grid

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Johannes Hachmann, 2010 .

The Harvard Clean Energy Project. Large-scale computational screening and design of molecular motifs for organic photovoltaics on the World Community Grid

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Carlos Amador-Bedolla, 2011 .

The Harvard Clean Energy Project: High-throughput screening of organic photovoltaic materials using cheminformatics, machine learning, and pattern recognition

Alán Aspuru-Guzik, Sergio Boixo, Roberto Olivares-Amaya, 2012 .

The Harvard Clean Energy Project: High-throughput screening of organic photovoltaic materials using first-principles electronic structure theory

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Carlos Amador-Bedolla, 2012 .

The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry.

Andrew L. Ferguson, Thomas F. Miller, A. Ferguson, 2020, The journal of physical chemistry. A.

Alternative to piperidine in Fmoc solid-phase synthesis.

M. Lebl, J. Hachmann, 2006, Journal of combinatorial chemistry.

Topical Plenary: Topical Conference in Molecular and Materials Data Science (Invited Talks)

Jim Pfaendtner, Elizabeth Nance, Johannes Hachmann, 2019 .

High-Throughput Computational Studies in Catalysis and Materials Research, and Their Impact on Rational Design

J. Hachmann, M. A. F. Afzal, 2019, Handbook on Big Data and Machine Learning in the Physical Sciences.

Fundamentals of Chemical Design and Engineering - Panel Discussion

Rigoberto Hernandez, Kai Leonhard, Johannes Hachmann, 2018 .

A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

Mojtaba Haghighatlari, J. Hachmann, Gaurav Vishwakarma, 2019 .

Towards Autonomous Machine Learning in Chemistry via Evolutionary Algorithms

Mojtaba Haghighatlari, J. Hachmann, Gaurav Vishwakarma, 2019 .

Open Chemistry, JupyterLab , REST , and quantum chemistry

Mojtaba Haghighatlari, J. Hachmann, W. D. Jong, 2021 .

Models of protein modification in Tris-glycine and neutral pH Bis-Tris gels during electrophoresis: effect of gel pH.

J. Hachmann, J. W. Amshey, 2005, Analytical biochemistry.

The reactions of the sulfhydryl groups on the elongation factors Tu and Ts.

H. Weissbach, J. Hachmann, D. Miller, 1971, Archives of biochemistry and biophysics.

Purification of factor Ts: studies on the formation and stability of nucleotide complexes containing transfer factor Tu.

H. Weissbach, J. Hachmann, D. Miller, 1971, Archives of biochemistry and biophysics.

Immunospecific reduction of antioligonucleotide antibody-forming cells with a tetrakis-oligonucleotide conjugate (LJP 394), a therapeutic candidate for the treatment of lupus nephritis.

G. M. Iverson, J. Hachmann, D. S. Jones, 1995, Journal of medicinal chemistry.

Benchmarking DFT approaches for the calculation of polarizability inputs for refractive index predictions in organic polymers.

J. Hachmann, M. A. F. Afzal, 2018, Physical chemistry chemical physics : PCCP.

Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group.

G. Chan, J. Hachmann, W. Cardoen, 2006, The Journal of chemical physics.

Synthesis of Poly d(G-C) Oligonucleotides

M. Lebl, J. Hachmann, 2006, Nucleosides, nucleotides & nucleic acids.

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.

J. Hachmann, E. Ruckenstein, Rubik Asatryan, 2017, Chemical science.

Search for optimal coupling reagent in multiple peptide synthesizer.

Michal Lebl, M. Lebl, J. Hachmann, 2006, Biopolymers.

A New Self-Condensation Product of Biacetyl1a

J. Hachmann, R. Shapiro, R. Wahl, 1966 .

The reaction of guanine derivatives with 1,2-dicarbonyl compounds.

J. Hachmann, R. Shapiro, 1966, Biochemistry.

A theoretical study of the 3d-M(smif)2 complexes: structure, magnetism, and oxidation states.

G. Chan, J. Hachmann, P. T. Wolczanski, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.

Debashree Ghosh, Johannes Hachmann, Takeshi Yanai, 2007, The Journal of chemical physics.

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Carlos Amador-Bedolla, 2011 .

Studies on polynucleotides. 93. A further study of the synthesis of deoxyribopolynucleotides using preformed oligonucleotide blocks.

H. Khorana, J. Hachmann, 1969, Journal of the American Chemical Society.

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Carlos Amador-Bedolla, 2011 .

Metrics for Benchmarking and Uncertainty Quantification: Quality, Applicability, and a Path to Best Practices for Machine Learning in Chemistry

J. Hachmann, Gaurav Vishwakarma, Aditya Sonpal, 2020, ArXiv.

High-throughput peptide synthesis.

Michal Lebl, John Hachmann, M. Lebl, 2005, Methods in molecular biology.

The evaluation of synthetic strategies for oligonucleotides of defined sequence. Computer programs in nucleic acid synthesis: I.

S Lombardi, H Seidell, J Hachmann, 1983, Computer programs in biomedicine.

Analytic response theory for the density matrix renormalization group.

Garnet Kin-Lic Chan, Johannes Hachmann, Jonathan J. Dorando, 2009, The Journal of chemical physics.

The radical character of the acenes: a density matrix renormalization group study.

Garnet Kin-Lic Chan, Johannes Hachmann, Jonathan J. Dorando, 2007, The Journal of chemical physics.

Ab Initio Density Matrix Renormalization Group Methodology And Computational Transition Metal Chemistry

J. Hachmann, 2010 .

The Harvard organic photovoltaic dataset

Alán Aspuru-Guzik, Edward O. Pyzer-Knapp, Kewei Li, 2016, Scientific Data.

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

Alán Aspuru-Guzik, Zhenan Bao, Süleyman Er, 2014 .

Studies on the role of factor Ts in polypeptide synthesis.

H. Weissbach, J. Hachmann, D. Miller, 1970, Archives of biochemistry and biophysics.

Retention of histidine-containing peptides on a nickel affinity column.

B. Kermani, M. Lebl, D. Barker, 2007, Journal of Chromatographic Science.

Studies on the role of factor Ts in aminoacyl-tRNA binding to ribosomes.

H. Weissbach, J. Hachmann, B. Redfield, 1970, Archives of biochemistry and biophysics.

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

Mohammad Atif Faiz Afzal, Johannes Hachmann, Chong Cheng, 2019, The Journal of Physical Chemistry C.

Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space

Mohammad Atif Faiz Afzal, Johannes Hachmann, Mojtaba Haghighatlari, 2018 .

Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers.

Chong Cheng, Mohammad Atif Faiz Afzal, Johannes Hachmann, 2018, The Journal of chemical physics.

The nodes of Hartree-Fock wavefunctions and their orbitals

Peter T. A. Galek, G. Chan, N. Handy, 2004 .

Open Chemistry, JupyterLab , REST , and quantum chemistry

Mojtaba Haghighatlari, J. Hachmann, M. Hanwell, 2020, International Journal of Quantum Chemistry.

The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry.

Jim Pfaendtner, Andrew L. Ferguson, Thomas F. Miller, 2020, The journal of physical chemistry. B.

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Alán Aspuru-Guzik, J. Hachmann, C. Amador-Bedolla, 2011 .

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Alán Aspuru-Guzik, J. Hachmann, C. Amador-Bedolla, 2011 .

A method for rapid protease substrate evaluation and optimization.

M. Lebl, D. Barker, J. Hachmann, 2006, Combinatorial chemistry & high throughput screening.

Machine learning and data science in materials design: a themed collection

Johannes Hachmann, Andrew Ferguson, J. Hachmann, 2018 .