i'm a chemical engineering major who loves chemistry, and i need to learn computational chemistry for a project. your explanations are crystal clear, sir, thank you so much.
Dr.Cramer, you are amazing. It was always my hope to listen to lectures you are giving from the first day i read your book..Please keep posting such wonderful videos..
Chris, Please forgive the stupid question, I am not a chemist. at 12:00 you have a 3D PES chart. If I was to move up the z axis (increase the energy) it looks like there would be a curve of some kind, maybe a parabola. If I were to increase the energy on this molecule how do you know where on that curve you'll be? As in, if I add heat how can you derive the different bond lengths? Thanks!
That's sort of the heart of computational chemistry: how do we DETERMINE the energy as a function of atomic positions? Quantum mechanics tells us how to do it (the Schrödinger equation) from first principles, but this part of the course is more about constructing approximate surfaces from analytic equations that can be solved far more quickly.
From a qualitative standpoint (which would be fine) one really could do those exercises simply with pencil and paper. For illustrations, I used Microsoft Excel at the time, although one could certainly resort to far more sophisticated math/graphics packages nowadays (perhaps R, for example).
Hello Dr. Cramer What types of chemical and physical properties can be evaluated by using molecular dynamic simulation? Apart from temperature, pressure, radial distribution function and correlation function?
Oy, that's not a quick answer. Perhaps I'll note that Haile's excellent text on MD simulations (Molecular Dynamics Simulation: Elementary Methods; ISBN-13: 978-0471184393) devotes sections to simple thermodynamic properties, thermodynamic response functions, entropic properties, static structure, time correlation functions, transport coefficients, and dynamic structure. Happy reading...
oh. my. god. My hero! You also teach this! Your course on StatMo made me switch to chemistry.. and now I may just manage to pass the Chemical Bonding and Computational Chemistry course at my university because of you once again, now that i have taken the plunge... A bothersome question first: what prerequisites should I have to be able to comfortably follow this?
Chris Cramer thank you! & absolutely. sorry I am asking again, but do I need some specific background or facility with quantum mechanics in order to follow the lectures? (just finished the first, things are good so far)
well, by the time you hit module 3, there IS an assumption of a course in elementary QM. I review the basics quickly to get to the molecular orbital approach to QM, and then go into specifics of practical implementation (semiempirical, and then ab initio in module 4). On my "to-do" list is a series of video lectures on elementary QM, but don't expect in near future, I'm afraid...
well, by the time you hit module 3, there IS an assumption of a course in elementary QM. I review the basics quickly to get to the molecular orbital approach to QM, and then go into specifics of practical implementation (semiempirical, and then ab initio in module 4). On my "to-do" list is a series of video lectures on elementary QM, but don't expect in near future, I'm afraid...
Chris Cramer even if in the far future, I will be waiting! if someone can get across quantum funny stuff to me, it's you; in the meanwhile, elementary QM insofar as particle in a box, harmonic oscillator n' some such i am comfortable with, and i shall endeavour to do some self-study to fill whatever gaps are there as always your kind support is indispensable, my mentor across the globe!
I'm very pleased that you find the lectures worthwhile! Cheers -- Chris
+Chris Cramer Thank you for the lectures. I have used your book, Essential of Comp Chem, as a primary handbook in comp chem lecture.
i'm a chemical engineering major who loves chemistry, and i need to learn computational chemistry for a project. your explanations are crystal clear, sir, thank you so much.
Dr.Cramer, you are amazing. It was always my hope to listen to lectures you are giving from the first day i read your book..Please keep posting such wonderful videos..
I like this course so far. Seems like fascinating stuff. Thank you for posting.
You're very welcome! May it continue to be enjoyable as you progress!
I loved the Coursera classes (and my kids loved the thermite and dry ice demos). Your students are very lucky to have you!
You're very kind, and knowing that I inspired members of the younger crowd makes my day!
I like the way professor clearly present the contents at an ideal pace.
Thanks so much for your share, Prof. Cramer. This helps me alot
This series is super helpful, thank you!!
You're very welcome. Thanks for letting me know you've found the materials useful.
thank you very much sir ...sir if need any help on this topic can I contact with you?
Thanq very much Prof.
Chris,
Please forgive the stupid question, I am not a chemist. at 12:00 you have a 3D PES chart. If I was to move up the z axis (increase the energy) it looks like there would be a curve of some kind, maybe a parabola. If I were to increase the energy on this molecule how do you know where on that curve you'll be? As in, if I add heat how can you derive the different bond lengths? Thanks!
That's sort of the heart of computational chemistry: how do we DETERMINE the energy as a function of atomic positions? Quantum mechanics tells us how to do it (the Schrödinger equation) from first principles, but this part of the course is more about constructing approximate surfaces from analytic equations that can be solved far more quickly.
This guy actually responds! If I'd had you as an instructor I would've become a chemist.
Hi Dr Cramer, In which software I can do the exercises? for drawing butane conformers and getting the plot?
Thank you for help
From a qualitative standpoint (which would be fine) one really could do those exercises simply with pencil and paper. For illustrations, I used Microsoft Excel at the time, although one could certainly resort to far more sophisticated math/graphics packages nowadays (perhaps R, for example).
Still a valuable lecture for beginners in 2024😊
Grateful for that comment, as I WAS shooting for "timeless" value with the more introductory materials!
Sir, where I can find the answers of the questions regarding butane problem?
it is very good. i like it. i want to study compchem
nice job sir I need those heardely thank you very much
Hello Dr. Cramer
What types of chemical and physical properties can be evaluated by using molecular dynamic simulation? Apart from temperature, pressure, radial distribution function and correlation function?
Oy, that's not a quick answer. Perhaps I'll note that Haile's excellent text on MD simulations (Molecular Dynamics Simulation: Elementary Methods; ISBN-13: 978-0471184393) devotes sections to simple thermodynamic properties, thermodynamic response functions, entropic properties, static structure, time correlation functions, transport coefficients, and dynamic structure. Happy reading...
Thanks Chris! your lectures are absolutely useful and good. yes I just meant a list of 7-8 of them.
Hi! Do you have the answers to these end of lecture questions somewhere?
I'm afraid that they were typically discussed in class, so I don't have any written or recorded summaries to share. Sorry.
Hi, Could you mention the book(or books) from which these lectures were made
Sure... See: www.amazon.com/exec/obidos/tg/detail/-/0470091827/qid=1099924927/sr=12-2/103-1338405-4531041?v=glance&s=books
Thanks for being generous, professor
thank you very much sir
oh. my. god. My hero! You also teach this! Your course on StatMo made me switch to chemistry.. and now I may just manage to pass the Chemical Bonding and Computational Chemistry course at my university because of you once again, now that i have taken the plunge...
A bothersome question first: what prerequisites should I have to be able to comfortably follow this?
We do aim to please... Best of luck -- let me know how it turns out!
Chris Cramer thank you! & absolutely. sorry I am asking again, but do I need some specific background or facility with quantum mechanics in order to follow the lectures? (just finished the first, things are good so far)
well, by the time you hit module 3, there IS an assumption of a course in elementary QM. I review the basics quickly to get to the molecular orbital approach to QM, and then go into specifics of practical implementation (semiempirical, and then ab initio in module 4). On my "to-do" list is a series of video lectures on elementary QM, but don't expect in near future, I'm afraid...
well, by the time you hit module 3, there IS an assumption of a course in elementary QM. I review the basics quickly to get to the molecular orbital approach to QM, and then go into specifics of practical implementation (semiempirical, and then ab initio in module 4). On my "to-do" list is a series of video lectures on elementary QM, but don't expect in near future, I'm afraid...
Chris Cramer even if in the far future, I will be waiting! if someone can get across quantum funny stuff to me, it's you; in the meanwhile, elementary QM insofar as particle in a box, harmonic oscillator n' some such i am comfortable with, and i shall endeavour to do some self-study to fill whatever gaps are there
as always your kind support is indispensable, my mentor across the globe!
Thank you very very much!
Thx you very much.
sir plz add INDO ZDO CNDO MOPAC and AMI
If you're interested in semiempirical quantum chemical models, they appear later in this lecture series (the videos 03.01 to 03.07)