{ "id": 93774, "title": "Literature", "url": "/competitions/champs-scalar-coupling/discussion/93774", "author_name": "", "post_date": "2019-05-29T22:43:59.731001600Z", "votes": 8, "comment_count": 16, "views": 0, "content": "

Where can I find proper literature on the topic? Can you guys suggest me some?

", "messages": [ { "id": "539325", "postDate": "05/29/2019 22:43:59", "content": "

Where can I find proper literature on the topic? Can you guys suggest me some?

", "rawMarkdown": "Where can I find proper literature on the topic? Can you guys suggest me some?", "votes": null }, { "id": "539467", "postDate": "05/30/2019 04:37:12", "content": "

Same question here

", "rawMarkdown": "Same question here", "votes": null }, { "id": "539478", "postDate": "05/30/2019 05:17:33", "content": "

To be honest, I did not even understand the question. What does reference mean in this context?

", "rawMarkdown": "To be honest, I did not even understand the question. What does reference mean in this context?", "votes": null }, { "id": "539483", "postDate": "05/30/2019 05:22:55", "content": "

He is looking for literature on the topic. IMO, wikipedia goes a long way in understanding the basic concepts. I'm sure there are papers out there that look at this exact problem but I haven't done any searching yet

", "rawMarkdown": "He is looking for literature on the topic. IMO, wikipedia goes a long way in understanding the basic concepts. I'm sure there are papers out there that look at this exact problem but I haven't done any searching yet", "votes": null }, { "id": "539727", "postDate": "05/30/2019 12:46:33", "content": "

Matthew is correct, what I was trying to know some specialized literature, sorry for bad understanding.

", "rawMarkdown": "Matthew is correct, what I was trying to know some specialized literature, sorry for bad understanding.", "votes": null }, { "id": "539875", "postDate": "05/30/2019 16:31:44", "content": "

Just a quick search came up with these:\nhttps://doi.org/10.1016/B978-0-444-59411-2.00006-X\nhttps://core.ac.uk/reader/48539654\nhttps://core.ac.uk/reader/32426691\nhttps://arxiv.org/pdf/0708.3589.pdf

\n\n

ShiftML info (not on J-coupling, but ML for NMR):\nhttps://www.nature.com/articles/s41467-018-06972-x\nhttps://static-content.springer.com/esm/art%3A10.1038%2Fs41467-018-06972-x/MediaObjects/41467_2018_6972_MOESM1_ESM.pdf\nhttps://github.com/cosmo-epfl/glosim2\nhttps://advances.sciencemag.org/content/3/12/e1701816 - notable uses the ML approach of considering only local atoms in a structure, rather than the whole molecule.

", "rawMarkdown": "Just a quick search came up with these:\nhttps://doi.org/10.1016/B978-0-444-59411-2.00006-X\nhttps://core.ac.uk/reader/48539654\nhttps://core.ac.uk/reader/32426691\nhttps://arxiv.org/pdf/0708.3589.pdf\n\nShiftML info (not on J-coupling, but ML for NMR):\nhttps://www.nature.com/articles/s41467-018-06972-x\nhttps://static-content.springer.com/esm/art%3A10.1038%2Fs41467-018-06972-x/MediaObjects/41467_2018_6972_MOESM1_ESM.pdf\nhttps://github.com/cosmo-epfl/glosim2\nhttps://advances.sciencemag.org/content/3/12/e1701816 - notable uses the ML approach of considering only local atoms in a structure, rather than the whole molecule.", "votes": null }, { "id": "540419", "postDate": "05/31/2019 13:33:36", "content": "

Same here

", "rawMarkdown": "Same here", "votes": null }, { "id": "540450", "postDate": "05/31/2019 14:31:29", "content": "

Page 93 and citations 50-52 could be a starting point:

\n\n

https://drive.google.com/file/d/0BxL1LPLnY0CEQ2RCbHVmUU52SFk/view

\n\n

I think you could look up manuals to any of the major quantum chemistry packages, such as Gaussian, PC Gamess, Dalton, Jaguar, ...

", "rawMarkdown": "Page 93 and citations 50-52 could be a starting point:\n\nhttps://drive.google.com/file/d/0BxL1LPLnY0CEQ2RCbHVmUU52SFk/view\n\nI think you could look up manuals to any of the major quantum chemistry packages, such as Gaussian, PC Gamess, Dalton, Jaguar, ...", "votes": null }, { "id": "540474", "postDate": "05/31/2019 15:03:34", "content": "

Here's a paper on propane (structure dsgdb9nsd_000013)\nhttps://www.nrcresearchpress.com/doi/pdfplus/10.1139/v72-434

", "rawMarkdown": "Here's a paper on propane (structure dsgdb9nsd_000013)\nhttps://www.nrcresearchpress.com/doi/pdfplus/10.1139/v72-434", "votes": null }, { "id": "540745", "postDate": "06/01/2019 01:40:51", "content": "

First of all, congrats for your work!

\n\n

But I'm not Polish :(

", "rawMarkdown": "First of all, congrats for your work!\n\nBut I'm not Polish :(", "votes": null }, { "id": "540793", "postDate": "06/01/2019 05:18:47", "content": "

Could anyone tell me about whom should I communicate to if i have any questions regarding the competition.

", "rawMarkdown": "Could anyone tell me about whom should I communicate to if i have any questions regarding the competition.", "votes": null }, { "id": "540805", "postDate": "06/01/2019 05:53:44", "content": "

Will Gerard and Lars Bratholm. Post here:\nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93858#latest-540503

", "rawMarkdown": "Will Gerard and Lars Bratholm. Post here:\nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93858#latest-540503", "votes": null }, { "id": "540838", "postDate": "06/01/2019 07:56:52", "content": "

Hi! phucco thanx for your reply.

", "rawMarkdown": "Hi! phucco thanx for your reply.", "votes": null }, { "id": "554780", "postDate": "06/18/2019 02:35:56", "content": "

Google Scholar is a source.

", "rawMarkdown": "Google Scholar is a source.", "votes": null }, { "id": "579611", "postDate": "07/19/2019 02:56:27", "content": "

I think you misunderstood my comment. What I meant to say is go to google scholar, search for \" Molecular Properties\" and you will find many relevant literature review.

\n\n
\n

Google Scholar provides a simple way to broadly search for scholarly literature. From one place, you can search across many disciplines and sources: articles, theses, books, abstracts and court opinions, from academic publishers, professional societies, online repositories, universities and other web sites.

\n
", "rawMarkdown": "I think you misunderstood my comment. What I meant to say is go to google scholar, search for \" Molecular Properties\" and you will find many relevant literature review.\n\n> Google Scholar provides a simple way to broadly search for scholarly literature. From one place, you can search across many disciplines and sources: articles, theses, books, abstracts and court opinions, from academic publishers, professional societies, online repositories, universities and other web sites.", "votes": null }, { "id": "579622", "postDate": "07/19/2019 03:29:10", "content": "", "rawMarkdown": "", "votes": null }, { "id": "579898", "postDate": "07/19/2019 11:31:22", "content": "

When this topic was necroed, the more recent discussion about relevant literature is here.

", "rawMarkdown": "When this topic was necroed, the more recent discussion about relevant literature is [here](https://www.kaggle.com/c/champs-scalar-coupling/discussion/95472#latest-578487).", "votes": null } ], "comments": [ { "id": 539467, "author_name": "shentao", "author_url": "", "post_date": "05/30/2019 04:37:12", "content": "

Same question here

", "votes": null, "replies": [] }, { "id": 539478, "author_name": "xiaokangwang", "author_url": "", "post_date": "05/30/2019 05:17:33", "content": "

To be honest, I did not even understand the question. What does reference mean in this context?

", "votes": null, "replies": [ { "id": 539483, "author_name": "matthewmasters", "author_url": "", "post_date": "05/30/2019 05:22:55", "content": "

He is looking for literature on the topic. IMO, wikipedia goes a long way in understanding the basic concepts. I'm sure there are papers out there that look at this exact problem but I haven't done any searching yet

", "votes": null, "replies": [] }, { "id": 539727, "author_name": "renanmav", "author_url": "", "post_date": "05/30/2019 12:46:33", "content": "

Matthew is correct, what I was trying to know some specialized literature, sorry for bad understanding.

", "votes": null, "replies": [] } ] }, { "id": 539875, "author_name": "phucco", "author_url": "", "post_date": "05/30/2019 16:31:44", "content": "

Just a quick search came up with these:\nhttps://doi.org/10.1016/B978-0-444-59411-2.00006-X\nhttps://core.ac.uk/reader/48539654\nhttps://core.ac.uk/reader/32426691\nhttps://arxiv.org/pdf/0708.3589.pdf

\n\n

ShiftML info (not on J-coupling, but ML for NMR):\nhttps://www.nature.com/articles/s41467-018-06972-x\nhttps://static-content.springer.com/esm/art%3A10.1038%2Fs41467-018-06972-x/MediaObjects/41467_2018_6972_MOESM1_ESM.pdf\nhttps://github.com/cosmo-epfl/glosim2\nhttps://advances.sciencemag.org/content/3/12/e1701816 - notable uses the ML approach of considering only local atoms in a structure, rather than the whole molecule.

", "votes": null, "replies": [] }, { "id": 540419, "author_name": "adrianoavelar", "author_url": "", "post_date": "05/31/2019 13:33:36", "content": "

Same here

", "votes": null, "replies": [] }, { "id": 540450, "author_name": "wojciechmigda", "author_url": "", "post_date": "05/31/2019 14:31:29", "content": "

Page 93 and citations 50-52 could be a starting point:

\n\n

https://drive.google.com/file/d/0BxL1LPLnY0CEQ2RCbHVmUU52SFk/view

\n\n

I think you could look up manuals to any of the major quantum chemistry packages, such as Gaussian, PC Gamess, Dalton, Jaguar, ...

", "votes": null, "replies": [ { "id": 540745, "author_name": "renanmav", "author_url": "", "post_date": "06/01/2019 01:40:51", "content": "

First of all, congrats for your work!

\n\n

But I'm not Polish :(

", "votes": null, "replies": [] } ] }, { "id": 540474, "author_name": "phucco", "author_url": "", "post_date": "05/31/2019 15:03:34", "content": "

Here's a paper on propane (structure dsgdb9nsd_000013)\nhttps://www.nrcresearchpress.com/doi/pdfplus/10.1139/v72-434

", "votes": null, "replies": [] }, { "id": 540793, "author_name": "ganeshselvaraj7", "author_url": "", "post_date": "06/01/2019 05:18:47", "content": "

Could anyone tell me about whom should I communicate to if i have any questions regarding the competition.

", "votes": null, "replies": [ { "id": 540805, "author_name": "phucco", "author_url": "", "post_date": "06/01/2019 05:53:44", "content": "

Will Gerard and Lars Bratholm. Post here:\nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93858#latest-540503

", "votes": null, "replies": [] }, { "id": 540838, "author_name": "ganeshselvaraj7", "author_url": "", "post_date": "06/01/2019 07:56:52", "content": "

Hi! phucco thanx for your reply.

", "votes": null, "replies": [] } ] }, { "id": 554780, "author_name": "ananyapandey", "author_url": "", "post_date": "06/18/2019 02:35:56", "content": "

Google Scholar is a source.

", "votes": null, "replies": [ { "id": 579611, "author_name": "ananyapandey", "author_url": "", "post_date": "07/19/2019 02:56:27", "content": "

I think you misunderstood my comment. What I meant to say is go to google scholar, search for \" Molecular Properties\" and you will find many relevant literature review.

\n\n
\n

Google Scholar provides a simple way to broadly search for scholarly literature. From one place, you can search across many disciplines and sources: articles, theses, books, abstracts and court opinions, from academic publishers, professional societies, online repositories, universities and other web sites.

\n
", "votes": null, "replies": [] } ] }, { "id": 579622, "author_name": "cpmpml", "author_url": "", "post_date": "07/19/2019 03:29:10", "content": "", "votes": null, "replies": [] }, { "id": 579898, "author_name": "somnambwl", "author_url": "", "post_date": "07/19/2019 11:31:22", "content": "

When this topic was necroed, the more recent discussion about relevant literature is here.

", "votes": null, "replies": [] } ], "raw_markdown_by_id": { "539325": "Where can I find proper literature on the topic? Can you guys suggest me some?", "539467": "Same question here", "539478": "To be honest, I did not even understand the question. What does reference mean in this context?", "539483": "He is looking for literature on the topic. IMO, wikipedia goes a long way in understanding the basic concepts. I'm sure there are papers out there that look at this exact problem but I haven't done any searching yet", "539727": "Matthew is correct, what I was trying to know some specialized literature, sorry for bad understanding.", "539875": "Just a quick search came up with these:\nhttps://doi.org/10.1016/B978-0-444-59411-2.00006-X\nhttps://core.ac.uk/reader/48539654\nhttps://core.ac.uk/reader/32426691\nhttps://arxiv.org/pdf/0708.3589.pdf\n\nShiftML info (not on J-coupling, but ML for NMR):\nhttps://www.nature.com/articles/s41467-018-06972-x\nhttps://static-content.springer.com/esm/art%3A10.1038%2Fs41467-018-06972-x/MediaObjects/41467_2018_6972_MOESM1_ESM.pdf\nhttps://github.com/cosmo-epfl/glosim2\nhttps://advances.sciencemag.org/content/3/12/e1701816 - notable uses the ML approach of considering only local atoms in a structure, rather than the whole molecule.", "540419": "Same here", "540450": "Page 93 and citations 50-52 could be a starting point:\n\nhttps://drive.google.com/file/d/0BxL1LPLnY0CEQ2RCbHVmUU52SFk/view\n\nI think you could look up manuals to any of the major quantum chemistry packages, such as Gaussian, PC Gamess, Dalton, Jaguar, ...", "540474": "Here's a paper on propane (structure dsgdb9nsd_000013)\nhttps://www.nrcresearchpress.com/doi/pdfplus/10.1139/v72-434", "540745": "First of all, congrats for your work!\n\nBut I'm not Polish :(", "540793": "Could anyone tell me about whom should I communicate to if i have any questions regarding the competition.", "540805": "Will Gerard and Lars Bratholm. Post here:\nhttps://www.kaggle.com/c/champs-scalar-coupling/discussion/93858#latest-540503", "540838": "Hi! phucco thanx for your reply.", "554780": "Google Scholar is a source.", "579611": "I think you misunderstood my comment. What I meant to say is go to google scholar, search for \" Molecular Properties\" and you will find many relevant literature review.\n\n> Google Scholar provides a simple way to broadly search for scholarly literature. From one place, you can search across many disciplines and sources: articles, theses, books, abstracts and court opinions, from academic publishers, professional societies, online repositories, universities and other web sites.", "579622": "", "579898": "When this topic was necroed, the more recent discussion about relevant literature is [here](https://www.kaggle.com/c/champs-scalar-coupling/discussion/95472#latest-578487)." }, "source": "meta" }