(Part 2) Best physical & theoretical chemistry books according to redditors
We found 171 Reddit comments discussing the best physical & theoretical chemistry books. We ranked the 75 resulting products by number of redditors who mentioned them. Here are the products ranked 21-40. You can also go back to the previous section.
Don't be too nervous, it's the biggest weed out class and gets a bad reputation for this alone. Perhaps many students who like the idea of chemistry and are not comfortable in math are talking. The fact you're even trying to get ahead means you're the type of student that will be okay. Think of it like a math class for chemistry, outside practice is required.
I can only speak for the thermo semester, I'm finishing that up right now and doing quantum in the fall. Brush up on calc III partial derivatives, specifically with fractions. You'll probably dive head first into gas law partials if thermo is your first semester. They're not even that complex, you just have to be methodical/neat when doing them. Also integration, look up the derivations of root mean square, mean speed etc. If your'e iffy on integration, practice those too.
​
Resources that really helped me:
If the Atkin's book doesn't cut it, usually another university's website will have plenty of material that explains it in other words, just need to Google it.
​
As mentioned, it's a math class for chemistry. Go to the back of the book and solve all different types of problems. Write down on the paper, in english, what a step means if you don't understand initially why it happens. I used Chegg to backwards engineer most problems, wrote down The Why, and then owned the problem solving approach for the future.
​
I only have one more test/ACS final left, I have over a 100% average right now and an A in lab while taking 21 credits with research, tutoring etcetc everyone will have an excuse why it sucks. I'm not inherently good at math either, I just practice. It's all doable, you just need to work some on your own and ask your professor a million questions. They will likely be so smart they don't realize they skip things. They may also be happy someone gives a damn in that class.
Sorry for the long response, but I hope this helps. I often feel dragged down by my peers complaining or instilling fear for classes, just do your own thing.
I'm not sure what level of electrochemistry you are looking for. I do not know of any online courses, but I do know of two graduate+ level texts off the top of my head. Newman Electrochemical Systems and Orazem Electrochemical Impedance Spectroscopy. Newman is broader in nature than Orazem.
Worth noting Electrochemistry is seldomly available as an undergraduate level course and I have no idea how one would effectively fill the large gap between the simple corrosion/redox chapters in an average undergrad gen chem/materials science book and the difficulty of the subject matter in Newman.
Haha.
But if you're serious, then you probably don't know many chemists. They know more about chemistry than your typical physicist, and you're asking a physical/inorganic chemistry question.
If you can find it in your library, check out Atkins' Molecular Quantum Mechanics book. It doesn't have electron affinity in it, but it's one of the best introductory texts out there.
As /u/AstraGlacialia said, most particles have to be smaller than 1 micron before brownian motion overpowers gravity and keeps well-dispersed particles suspended.
In your case, you will have to either
Or
If you want to dive deeper down the colloidal rabbit hole, I suggest "Dispersion of Powders in Liquids and Stabilization of Suspensions" by Tharwat Tadros. ([Here is a sample.] (https://application.wiley-vch.de/books/sample/3527329412_c01.pdf))
^^^You ^^^can ^^^get ^^^this ^^^book ^^^for ^^^free ^^^if ^^^you ^^^know ^^^where ^^^to ^^^look.
He has a bunch of other titles that are great for dispersion chemistry, like "Formulation of disperse systems".
Engel & Reid was the standard I was taught from, and I thought it was relatively easy to follow for a chemistry textbook. It's generally split in two: Thermodynamics and Quantum. For self-study, you should definitely get the solutions manuals. It may be worth checking the internet for errata in the solutions manual. I know our (excellent) professor got some free books for firing off a correction.
Also, Paul's Online Math Notes if you need to brush up on calc.
...Any chance you need polymer recommendations too?
> Is there an easy (without much math) explaination about how a frequency analysis is done?
Sure, but allow me a little bit of math to demonstrate the concept. If you don't understand it, try skipping to the next block of text.
You're performing a harmonic frequency analysis, where the potential energy of a one-dimensional harmonic oscillator is given by
[(; E = \frac{1}{2} k x^2, ;)]
the potential at a given point is
[(; V = \frac{\partial E}{\partial x}, ;)]
and the force (or gradient) is the negative of the potential (a matter of convention, it varies)
[(; F = -V = -k x, ;)]
which hopefully you recognize as Hooke's law. Now, we are interested in solving for [;k;], the force constant, which is directly related to the frequency of the system by
[(; \nu = \sqrt{\frac{k}{m}}. ;)]
Mathematically, to get the force constant [;k;] from our original energy equation, differentiate one more time to give
[(; k = \frac{\partial^{2} E}{\partial x^{2}}. ;)]
This is where I'll leave out the most of the gory details, particularly the constant prefactors, but clearly we are not interested in the one-dimensional problem, but a [;3N;]-dimensional problem, because that's how many atoms there are. The equation now looks like
[(; H{ij} = \frac{1}{\sqrt{m{i}m{j}}} \frac{\partial^{2} E}{\partial x{i} \partial x{j}} ;)]
where [;i,j;] run over all [;3N;] Cartesian coordinates and [;H{ij};] is the mass-weighted Hessian, the eigenvalues of which give the force constants. Phew.
> From my NWChem output it seems like it's going through every atom in the molecule and does 6 calculations for each atom (labeled 1(+), 1(-), 2(+), 2(-), 3(+) and 3(-)) with energy gradients for each atom as result. What is the program doing with each atom (putting into 6 different states?) and how does it get the frequencies from that?
Now, one thing I neglected to mention above is where the energy expression in the derivative comes from. The very first equation is only used to help define how one would get the force constants. The energy is the quantum chemical chemistry; this is the most general form, so it could be Hartree-Fock, DFT, MP2, CCSD, you name it. These quantum chemical methods have well-defined energy expressions, which in theory can be differentiated twice with respect to nuclear displacements. This results in a closed-form equation which can be solved exactly, but in the case of wavefunction methods this expression is usually very large, so implementing it is very difficult and computationally tends to require a large amount of memory. You may have noticed that for HF and most DFT calculations the frequency part doesn't do all these other calculations, because the exact derivative expression is simple enough that it can be coded up. The alternative is to recognize that
[(; \frac{\partial^{2} E}{\partial x{j} \partial x{i}} = \frac{\partial}{\partial x{j}} \left( \frac{\partial E}{\partial x{i}} \right) ;)]
which is the reason why all that expository math from before is useful. If no exact 2nd derivative is available, but a 1st derivative is, then the 2nd derivative can be obtained by analytically calculating the 1st derivative (gradient) at finite difference points, where the other derivative is taken by displacing a nuclear coordinate. Most programs have MP2 or RI-MP2 and CCSD analytic gradients, but not analytic (exact) frequencies. The +/- is because central difference is being performed, not forward as you might have learned in school. When you read about "numerical frequencies" in the literature, this is what's being performed. In the case of CCSD(T) frequencies, almost always only energies are available, so finite difference needs to be performed along two coordinates, which usually leads to hundreds of energy calculations.
So, all [;3N;] Cartesian coordinates are being displaced forwards and backwards, and because the gradient can be represented as a giant vector, all of these vectors can be arranged into the [;H;] matrix above.
> Are there books explaining things like that (geometry optimization, frequency analysis and so on) for chemists?
Yes. The text I most strongly recommend is actually Exploring Chemistry with Electronic Structure Methods. Older copies are, uh, easy to find, the explanations are clear, and the examples are practical. Even if you don't use Gaussian most of it is very transferable to other packages. Think of it as a workbook. Another one, which is short but dense is Jan Jensen's Molecular Modeling Basics, also meant for practitioners. Chris Cramer's book and Frank Jensen's books are both good, but might be more than you want. David Young's book is very broad in scope while being short, so it might leave you wanting more detail.
Another resource that I'll plug is the Chemistry Stack Exchange, where more involved questions like this fit in nicely, though I'm a bit biased since I'm always hoping for more computational chemistry questions there.
Learning programming is good. C++ is always a good language to know (and you more or less get C as a bonus) Structured/Object-Oriented programming languages are all fairly similar (and constitute all the most used ones) Basically it's more important to learn to program than which language, as learning another language is relatively easy once you understand the concepts well. In this day and age, knowing programming is good for anyone in science, anyhow. Some basic course on numerical methods (i.e. solving math problems on computers) would be a good idea too.
As it were, a lot of stuff is still written in Fortran though (in particular in QC), which is rather ancient as far as programming languages go. But it's probably better to learn a modern language before learning Fortran (which, compared to C++ is mostly a subset, akin to C).
Jensen's book (which cyrus linked to) is a pretty good introductory overview of the field. Levine's "Quantum chemistry" is introductory and still relatively broad, but a bit more in-depth book on QC in particular. I'm also partial to Piela's book, which I like for being rather conceptual and descriptive rather than formula-laden. Koch's DFT book is a good one on DFT in particular. Parr and Yang is the polar opposite - very mathematical, but something of a 'bible' for anyone who wants to get into the actual method development side of stuff, although not for the faint-hearted. Szabo and Ostlund is still popular, but IMO dated and not as useful as newer books. It's also relatively mathematical. Helgaker's tome, a more advanced book, is one of few that actually goes into some detail about the computational methods used. (With QC, you could read most of the books above and still be fairly clueless about how to actually write a program to do anything other than the most basic Hartree-Fock calculation)
Although pricey, I liked McQuarrie's book on thermodynamics a lot. It's all you'd need in that area to get you from undergrad to grad level.
If you intend to go into the QC side of theo-chem, learning as much math and quantum as possible is recommended. (although relativistic quantum mech and QFT would be strictly voluntary) How much you'll need depends on what you want to do though; MM/MD methods are theoretically/mathematically a lot simpler than QC methods, and if you're more into 'applied' QC rather than method development, there's less need to know about the fine details, too. But it's good to keep your options open, and lacking the necessary maths skills is certainly a barrier-to-entry for theochem. In particular for those from chemistry backgrounds, who typically have studied less math.
(I was a chemistry undergrad, but I took all the physics students' maths courses. So I can attest to both having had use of most of it, and that it certainly helped me get into grad school.)
A little out of date, but I have these two on my shelf Green Chemistry: Theory and Practice from 2010 and Green Chemistry and Catalysis from 2007. I worked with ionic liquids, supercritical CO2 and biocatalysis for a little while.
I changed my mind. I think you should read Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology - New Series / Physical Chemistry - Part 1 instead.
I love science books. These are all on my bookshelf/around my apt. They aren't all chemistry, but they appeal to my science senses:
I got a coffee table book once as a gift. It's Theodore Gray's The Elements. It's beautiful, but like I said, more of a coffee table book. It's got a ton of very cool info about each atom though.
I tried The Immortal Life of Henrieta Lacks, which is all about the people and family behind HeLa cells. That was a big hit, but I didn't care for it.
I liked The Emperor of all Maladies which took a long time to read, but was super cool. It's essentially a biography of cancer. (Actually I think that's it's subtitle)
The Wizard of Quarks and Alice in Quantumland are both super cute allegories relating to partical physics and quantum physics respectively. I liked them both, though they felt low-level, tying them to high-level physics resulted in a fun read.
Unscientific America I bought on a whim and didn't really enjoy since it wasn't science enough.
The Ghost Map was a suuuper fun read about Cholera. I love reading about mass-epidemics and plague.
The Bell that Rings Light, In Search of Schrödinger's Cat, Schrödinger's Kittens, The Fabric of the Cosmos and Beyond the God Particle are all pleasure reading books that are really primers on Quantum.
I also tend to like anything by Mary Roach, which isn't necessarily chemistry or science, but is amusing and feels informative. I started with Stiff but she has a few others that I also enjoyed.
Have fun!
do you have this book? There is a section on electroplating and it talks about edge effects. That would be my best guess, but I'm just a chemist. Also, I found this paper, which looks like something similar to what you're doing. Good luck!
http://www.l-chem.com/Papers/Deposit_Thickness_Distribution.pdf
Dr. Storms has been studying LENR and publishing papers since the beginnings of the field in 1989. His in-depth knowledge has enabled him to write a number of review papers and books at critical junctures in the history of cold fusion.
The Way of Synthesis
It starts all philosophical and then he hits you with the greatest total syns, while discussing what makes them great, one after the other.
The level is pretty high though.
This one? https://www.amazon.com/dp/3642280269
Edit: shortened link.
I'm at Oxford and doing pretty decently. I suspect other universities may not go into such depth with maths, so take my list with a pinch of salt, I was just listing the stuff you would have found useful and relevant for chemistry. The booklet that Birmingham gave is a very good outline. I think there is a chance you might need slightly more than that when it comes to the actual chemistry (depending on how in-depth you go with proofs and stuff like that - I don't know how it will be for you) but as a starting point that's very good.
I'm actually not from the UK so I don't know exactly how your A-level syllabus is partitioned. However you definitely do need a fair bit of A level maths. In particular calculus is very important.
Yes, thermodynamics gets much more rigorous and rigour necessarily involves mathematics. A level chemistry has many lies and simplifications. Whether you find it interesting is really up to you! P/S when you start university, use a physical chem textbook that isn't Atkins. I recommend Levine (you can probably find a PDF online). Atkins is great if you understand the topic and are trying to revise / get new insights but reading it for the first time is very difficult
This might help
This is probably one of the best DFT books I've ever read. It's such a good introduction.
If you heavily constrain the system, you can get an analytical solution (usually Particle Innabox is the first one students see), or if you have an extremely simple system like hydrogen or a highly ionized atom (read: only one nucleus and one electron).
But we've known about those for years and they're all fairly trivial compared to what theoretical chemists are looking for. Ultimately, what we want to calculate is where the electrons are in a system, because that gives us a lot of information about the system (whether it's a small molecule, a big molecule, a chunk of metal, etc) and its properties.
You don't directly solve the schrodinger equation for any system of practical interest. Instead, one of the more popular methods is to use a set of methods lumped under "Density-Functional Theory," which is more or less trying to solve for a representation of the electron density rather than individual electrons. There's also a few other, older methods out there like Hartree-Fock where the assumption is that there is some single wavefunction that can represent all electrons in a system, but as a result the method can't account for electron-electron interactions. There's also newer methods out there called Post-Hartree-Fock where they try to take into account some electron-electron interactions (called electron correlation). I'm not as familiar with them as I am with DFT, but I know they tend to be more expensive to run, but also tend to be more accurate than DFT.
If you're interested in DFT, here's a really good book to get started on it. It's intended more as an introduction for newcomers, and those who want a working knowledge of it, but it also has a bunch of book and paper recommendations in it, as well as a bunch of analogies to describe how it all works.
T. Engel, "Quantum Chemistry and Spectroscopy"
You're not clear about what you want to learn in chemistry -- do you want to do more practical stuff (organic synthesis / physical chemistry) or do you just want to know how molecules/atoms behave (organic chemistry ,biochemistry, physical chemistry , quantummechanics?
Wrt to doing synthesis 'on your own': these days, doing chemistry outside a lab is seen as something 'very dangerous', because only trrrrists and clandestine drug-making chemists are interested in chemistry.
Well I posted this in another thread, but here you go.
Greenwood and Earnshaw Chemistry of the elements - This is pretty much prefect for main group chemistry.
http://www.amazon.co.uk/Chemistry-Elements-N-N-Greenwood/dp/0750633654/ref=sr_1_1?ie=UTF8&qid=1345966730&sr=8-1
Atkins Physical - This is okay and pretty useful as it is full of questions. There's a smaller version called 'Elements of Physical Chemistry'
http://www.amazon.co.uk/Atkins-Physical-Chemistry-Peter/dp/0199543372/ref=sr_1_1?s=books&ie=UTF8&qid=1345966803&sr=1-1
Clayden Organic Chemistry - A very good guide to organic chemistry, however the lack of questions in the new edition is a bit annoying.
http://www.amazon.co.uk/Organic-Chemistry-Jonathan-Clayden/dp/0199270295/ref=sr_1_2?s=books&ie=UTF8&qid=1345967204&sr=1-2
Hartwig Organotransitional Metal Chemistry - Very good but goes a little beyond most chemistry degrees if not focussing on organometallic chemistry.
http://www.amazon.co.uk/Organotransition-Metal-Chemistry-Bonding-Catalysis/dp/189138953X/ref=sr_1_1?s=books&ie=UTF8&qid=1345967182&sr=1-1
For cheap and detailed books on a very specific subject the Oxford Chemistry Primers are extremely useful.
http://www.amazon.co.uk/s/ref=nb_sb_noss_1?url=search-alias%3Dstripbooks&field-keywords=oxford+chemistry+primers&x=0&y=0
Apart from that you can also work your way through textbooks, such as Molecular Quantum Mechanics, read popular publications such as A Brief history of time or The Elegant Universe (haven't read those unfortunately).
You can also visit the subreddit /r/Physics, to be up to date, ask questions and such, or even visit 4Chans /sci/ which gives you access to a large science and math guide.
A hand-full of papers I've read reference a book by Rodney Loudon. It isn't big on explaining second quantization, but if you're just looking for an overview of the field, it's pretty good.
I like two books that I used often:
This is a really good book
http://www.amazon.com/Chemical-Thermodynamics-Applications-Bevan-Ott/dp/0125309902
This is another excellent book which has additional pchem topics as well
http://www.amazon.com/Physical-Chemistry-Ira-Levine/dp/0072538627/
An explanation that really stuck with me was one I found in the beginning of a book called Electrochemical Impedance Spectroscopy by Orazem and Tribollet. The first few chapters are "review type" chapters of interdisciplinary fields that you need for EIS (complex variables being chapter 1).
To summarize/paraphrase/slightly plagiarize:
"Complex variables are ordered pairs of numbers, where the imaginary part represents the solution to a particular type of equation [...]complex numbers can be compared to other ordered pairs of numbers.
Rational numbers, for example, are defined to be ordered pairs of integers. For example, (3,8) is a rational number. The ordered pair (n,m) can be written as (n/m). Thus, the rational number (3,8) can be represented as well by 0.375.
Irrational numbers were introduced because the set of rational numbers could not provide solutions to such equations as z= sqrt(2). [...] the set of real numbers, which encompasses rational and irrational numbers, is not adequate to provide solutions to yet other classes of equations. Thus, complex numbers were introduced [...]"
So, quite simply, complex numbers are ordered pairs of numbers which provide answers to certain classes of equations.
I think it's a very well written book, best enjoyed if you have a combined interest in math, (electro)chemistry, and electronics.
It happens to be the first chapter/section, and you can save the $100 / trip to the library, and view up through the first 8 pages of it on the amazon link here (click the "look inside" part) http://www.amazon.com/Electrochemical-Impedance-Spectroscopy-Mark-Orazem/dp/0470041404/ref=sr_1_1?s=books&ie=UTF8&qid=1415566293&sr=1-1&keywords=electrochemical+impedance+spectroscopy
As for applicability to the physical world, other than EIS, I can give you an example from spectroscopy involving chiral samples: Optical Rotatory Dispersion and Circular Dichroism. Optical Rotatory Dispersion is the amount of rotation plane-polarized light undergoes when passing through a sample. Circular Dichroism is the difference of the absorption of left-handed and right-handed circularly polarized light through a sample. ORD/CD are the real/imaginary parts of a complex angle of rotation, and people have built machines to measure one or the other. Interestingly, if you know the real part completely, you can convert it to the imaginary part (and vice versa) through the Kramers-Kronig transformation (a modified Hilbert transformation). ORD/CD helps give structural information at the molecular level, so it's particulary big in chemistry+biology applications.