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1. Full Text Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks
by Ascherl, Laura and Sick, Torben and Margraf, Johannes T and Lapidus, Saul H and Calik, Mona and Hettstedt, Christina and Karaghiosoff, Konstantin and Döblinger, Markus and Clark, Timothy and Chapman, Karena W and Auras, Florian and Bein, Thomas and Argonne National Lab. (ANL), Argonne, IL (United States)
Nature chemistry, ISSN 1755-4330, 04/2016, Volume 8, Issue 4, pp. 310 - 316
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | films | construction | pores
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2. Full Text Communication: Coupled cluster and many-body perturbation theory for fractional charges and spins
by Margraf, Johannes T and Bartlett, Rodney
The Journal of chemical physics, ISSN 0021-9606, 06/2018, Volume 148, Issue 22, pp. 221103 - 221103
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Perturbation theory | Formulations | Electronic structure | Approximation | Correlation analysis | Clusters | Density functional theory
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3. Full Text Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression
by Panosetti, Chiara and Engelmann, Artur and Nemec, Lydia and Reuter, Karsten and Margraf, Johannes T
Journal of chemical theory and computation, ISSN 1549-9618, 04/2020, Volume 16, Issue 4, pp. 2181 - 2191
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Binding | Organic chemistry | First principles | Electronic structure | Electronic properties | Gaussian process | Parameters | Machine learning | Density functional theory | Parameterization | Optimization | Index Medicus
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4. Full Text Towards density functional approximations from coupled cluster correlation energy densities
by Margraf, Johannes T and Kunkel, Christian and Reuter, Karsten
The Journal of chemical physics, ISSN 0021-9606, 06/2019, Volume 150, Issue 24, pp. 244116 - 244116
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Electronic structure | Correlation | Approximation | Flux density | Energy | Condensed matter | Clusters | Helium | Electron density
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5. Full Text Machine learning in chemical reaction space
by Stocker, Sina and Csányi, Gábor and Reuter, Karsten and Margraf, Johannes T
Nature communications, ISSN 2041-1723, 12/2020, Volume 11, Issue 1, pp. 5505 - 5505
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Learning | Organic chemistry | Learning algorithms | First principles | Databases | Machine learning | Chemical reactions | Density functional theory | Topology | Chemical compounds | Empirical analysis | Intermediates | Index Medicus
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6. Full Text Pure non-local machine-learned density functional theory for electron correlation
by Margraf, Johannes T and Reuter, Karsten
Nature communications, 01/2021, Volume 12, Issue 1, pp. 344 - 344
Correlation | Computing costs | Free energy | Computational chemistry | Learning algorithms | Covalence | Computer applications | Machine learning | Density functional theory | Dimers | Software | Computational efficiency | Workstations | Electron density | Index Medicus
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7. Full Text Vegetarian diet and mental health: Cross-sectional and longitudinal analyses in culturally diverse samples
by Lavallee, Kristen and Zhang, Xiao Chi and Michalak, Johannes and Schneider, Silvia and Margraf, Jürgen
Journal of affective disorders, ISSN 0165-0327, 04/2019, Volume 248, pp. 147 - 154
Cross-cultural | Vegetarian | Mental health | Positive mental health | Depression | Anxiety | Vegan | Plant-based diet | Stress | Life satisfaction | Clinical Neurology | Neurosciences & Neurology | Life Sciences & Biomedicine | Psychiatry | Science & Technology | Analysis | Depression, Mental | Dietary fat | Stress (Psychology) | Health aspects | Vegetarianism | Index Medicus
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8. Full Text Ionization potential optimized double-hybrid density functional approximations
by Margraf, Johannes T and Verma, Prakash and Bartlett, Rodney J
The Journal of chemical physics, ISSN 0021-9606, 09/2016, Volume 145, Issue 10, pp. 104106 - 104106
Ionization potentials | Electronic structure | Perturbation | Molecular structure | Atomizing | Density | Index Medicus
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9. Full Text Strain‐Promoted Reactivity of Alkyne‐Containing Cycloparaphenylenes
by Schaub, Tobias A and Margraf, Johannes T and Zakharov, Lev and Reuter, Karsten and Jasti, Ramesh
Angewandte Chemie (International ed.), ISSN 1433-7851, 12/2018, Volume 57, Issue 50, pp. 16348 - 16353
cycloaddition–retrocyclization | strain-promoted cycloaddition | click reactions | strained alkynes | cycloparaphenylenes | Thermodynamics | Analysis | Fluorescence | Cycloaddition | Reactivity | Alkynes
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10. Full Text Theoretical investigation of interactions between palladium and fullerene in polymer
by Goclon, Jakub and Winkler, Krzysztof and Margraf, Johannes T
RSC advances, ISSN 2046-2069, 01/2017, Volume 7, Issue 4, pp. 222 - 221
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Electron states | Density of states | Electronic structure | Energy gap | Electronic properties | Fullerenes | Density functional theory | Palladium | Polymers | Dimensional stability
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11. Full Text EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics
by Margraf, Johannes T and Hennemann, Matthias and Clark, Timothy
Journal of molecular modeling, ISSN 1610-2940, 02/2020, Volume 26, Issue 3, pp. 43 - 43
Biochemistry & Molecular Biology | Physical Sciences | Computer Science, Interdisciplinary Applications | Chemistry | Life Sciences & Biomedicine | Technology | Computer Science | Biophysics | Chemistry, Multidisciplinary | Science & Technology | Nanoparticles | Mathematical analysis | Quantum mechanics | Fullerenes | Molecular dynamics | Boundary conditions | Molecular orbitals | Wave functions | Thermostats | Index Medicus
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12. Full Text Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?
by Ranasinghe, Duminda S and Margraf, Johannes T and Jin, Yifan and Bartlett, Rodney J
The Journal of chemical physics, ISSN 0021-9606, 01/2017, Volume 146, Issue 3, pp. 034102 - 034102
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Eigenvalues | Ionization potentials | Functionals | Eigen values
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