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1. Full Text Quantum chemistry structures and properties of 134 kilo molecules
by Ramakrishnan, Raghunathan and Dral, Pavlo O and Rupp, Matthias and Von Lilienfeld, O. Anatole and Argonne National Lab. (ANL), Argonne, IL (United States)
Scientific data, ISSN 2052-4463, 08/2014, Volume 1, Issue 1, pp. 140022 - 140022
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Thermodynamics | Models, Chemical | Organic Chemicals | Small Molecule Libraries | Models, Molecular | Molecular Structure | Databases, Factual | Index Medicus
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2. Full Text Quantum Chemistry in the Age of Machine Learning
by Dral, Pavlo O
The journal of physical chemistry letters, ISSN 1948-7185, 03/2020, Volume 11, Issue 6, pp. 2336 - 2347
Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Index Medicus
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3. Full Text MLatom: A program package for quantum chemical research assisted by machine learning
by Dral, Pavlo O
Journal of computational chemistry, ISSN 0192-8651, 10/2019, Volume 40, Issue 26, pp. 2339 - 2347
sampling | quantum chemistry | molecular descriptor | machine learning | kernel ridge regression | Fortran | Python | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Chemical research | Machine learning | Kernels | Computer memory | Organic chemistry | Algorithms | Quantum chemistry | Computer simulation | Mathematical analysis | Linear algebra | Vectors (mathematics) | Artificial intelligence | Index Medicus
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4. Full Text Nonadiabatic Excited-State Dynamics with Machine Learning
by Dral, Pavlo O and Barbatti, Mario and Thiel, Walter
The journal of physical chemistry letters, ISSN 1948-7185, 10/2018, Volume 9, Issue 19, pp. 5660 - 5663
Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | or physical chemistry | Chemical Sciences | Theoretical and | Letter
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5. Full Text Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels
by Dral, Pavlo O and Owens, Alec and Yurchenko, Sergei N and Thiel, Walter
The Journal of chemical physics, ISSN 0021-9606, 06/2017, Volume 146, Issue 24, pp. 244108 - 244108
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Potential energy | Training | Electronic structure | Level (quantity) | Energy levels | Methyl chloride | Random sampling | Machine learning | Mathematical models | Configurations | Artificial intelligence | Physics - Chemical Physics
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6. Full Text Big data meets quantum chemistry approximations: The Δ-machine learning approach
by Ramakrishnan, Raghunathan and Dral, Pavlo O and Rupp, Matthias and Von Lilienfeld, O. Anatole and Argonne National Lab. (ANL), Argonne, IL (United States)
Journal of chemical theory and computation, ISSN 1549-9618, 05/2015, Volume 11, Issue 5, pp. 2087 - 2096
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Thermodynamics | Quantum Theory | Isomerism | Machine Learning | Ketones - chemistry | Electrons | Index Medicus
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7. Full Text Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections
by Dral, Pavlo O and Wu, Xin and Thiel, Walter
Journal of chemical theory and computation, ISSN 1549-9618, 03/2019, Volume 15, Issue 3, pp. 1743 - 1760
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Damping | Organic chemistry | Electronic structure | Quantum chemistry | Fluorine | Dispersion
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8. Full Text On the feasibility of reactions through the fullerene wall: A theoretical study of NHx@C60
by Dral, Pavlo O and Clark, Timothy
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2017, Volume 19, Issue 26, pp. 17199 - 17209
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9. Full Text On the feasibility of reactions through the fullerene wall: a theoretical study of NHx(SIC)C-60
by Dral, Pavlo O and Clark, Timothy
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2017, Volume 19, Issue 26, pp. 17199 - 17209
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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10. Full Text Hierarchical machine learning of potential energy surfaces
by Dral, Pavlo O and Owens, Alec and Dral, Alexey and Csányi, Gábor
The Journal of chemical physics, ISSN 0021-9606, 05/2020, Volume 152, Issue 20, pp. 204110 - 204110
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Potential energy | Training | Accuracy | Quantum chemistry | Machine learning | Computing costs | Index Medicus
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