Reddit mentions: The best physical & theoretical chemistry books

That is great that you love to read, one of the greatest gifts my tbm parents ever gave me. If you want something that will help give a better perspective on ST I would recommend The Problem with Physics by Lee Smolin. He worked in ST and has since moved onto other areas (he's also very nice if you ever get the chance to meet him), but this book is written such than a lay person can read and mostly understand what he talks about.

To get to ST at the level you can do something meaningful with it you'll need a solid calculus, partial differential equations, linear algebra, abstract algebra (mostly the ideas of groups, double groups, and certain Lie algebras), and topology background (you can usually find books on these topics that are geared toward physicists as not everything mathematicians care about is needed for the physics side). For the physics you should have, though it's not absolutely needed just useful for certain ideas, classical mechanics and electromagnetism. You'll need the basic QM, there's a good Intro to QM by David Griffiths, but you'll need calculus down to tackle this. You'll also need special and general relativity. Essentially a physics degree with a large emphasis in mathematics. Probably not what you wanted to hear.

If you're interested in this area, I would highly recommend not focusing on ST (others may say differently) but rather on QM in general. There are many facets of it at that are fascinating and a lot we still don't know. Not only that, but finding ever better ways to solve the fundamental equations is where a lot of work is also being done which is non-trivial and I find quite interesting as well.

Another area in this field (no pun intended) where more work needs to be done is scientific writing about these topics for a more general audience. This requires knowledge about the topics but also an ability to communicate them to those that may not have the same background (something scientists are not always that great at doing). I'm not sure if that would be of interest to you, though. I also have interests, myself, in the more recent history of QM and the various developments in the field, as this is not as well documented (I'm talking about the more obscure side paths that most people don't usually hear about even though they can have tremendous impacts later down the road).

I think more than just an issue with simplicity or difficulty this is a matter or feasibility. A grad student could easily get their dissertation doing this project for just one molecule. However if you're serious about this let me give you some advice.

• When I say decomposition pathway, I mean physically what are the molecules in your battery doing in order to produce a current or energy? This will require a large understanding of electrochem and physics as well as an exceedingly up to date understanding of material sciences in the physical chemistry field. I recommend start by reading publications on current "next gen batteries" and see where that takes you. If you go to the UO science library you can use their computers to go through the literature. I'd recommend reading Journal of Chemical Physics, Physical Chemistry Chemical Physics, American Chemical Society, American Physical Society, and/or Physical Review Letters
  
  
• Drop this notion of a permutation set, or at least limit it to a molecule class (with specific allowed elements or lengths). Unless you set up exceedingly smart parameters all you will get is 99% of your data being for molecules that absolutely can't be used for batteries. For starters, do you want to find organic compounds that combust like gasoline as a source for fuel? I think you more likely want something like a Lithium ion cell which would require you to look at transition metals. Be less concerned about being able to make a set of 10^50 molecules and instead focus on how (from a general molecule motif) would you generate energy in current form. How much energy do you get from a redox reaction of Li in acid versus a complex of (Li)_n. An added complexity is that the order in which you arrange them will also change the bonding. This isn't just, will it make a linear chain or will it fork, or will it be circular; this is going to involve analyzing how the electrons interact on an orbital level. This work is basically probing the question of how catalyst work (an answer to which would undoubtedly get you a Nobel prize).
  
  
• Being that you will most likely need to do some type of oxidation reduction reaction (you'll see a lot of excitonic processes currently being used for energy) to generate free electrons this guarantees that you will need to do ab initio quantum calculations. In order to do that you have to basically derive the energy of losing however many electrons in a specific manner in a vacuum at 0 K. HF will NOT cut it. You will need to use several high leveled theory basis sets and compare the results. This means you will not only need to understand mathematically how these calculations are done, but also understand quantum mechanically how best to represent poorly defined things such as single charge states, ionization, and far more complicated advanced topics.
  
  
• Look into Density Functional Theory (DFT). For reactions that mix between classical and quantum (semi-empirical) it's the current standard way to go. That being said, this is not a technique that can be generalized to any molecule. Every simulation is exceedingly specific to every case.
  
  
• You will need computers. Lots of computers. Either you build your own super computer and drain your bank account funding the electricity (you will need to be a billionaire to do this) or you do what any sane theoretical chemist would do and apply for grants to some of the XSEDE super computers. Keep in mind the grant cycle just ended so you'll have to wait until next year to even begin applying and you'll need to convince way tougher scientists than me. If you're planning on doing semi-empirical and especially if you plan to do any ab initio calculations you will need a lot of computational resources. Try playing around with Gaussian (g09) available for free on most linux machines to get an idea of how long these calculations take and how much more processing power and memory you'll need.
  
  Here are some books and resources that will catch you up McQuarrie, Cramer, Marcus Theory, and all things Mukamel for electron transfer.
  
  Good luck!
  
  [EDIT]: As far as temperature goes, that's a concern more so for the effects on a classical level, so you need a MD or semi-empirical system with a good forcefield defined.

Don't know about skills you want, but there's quite a bit of free chemical software that it'd be good to be familiar with (Avogadro for building ligands/small molecules, Chimera for supramolecular and docking, etc.). Likewise, if you have access to WebMO, play around with it. The questions you develop while just trying different theories/basis sets with the same compound will lead you into a better understanding of what computational can (or can't) do. Molecular dynamics is a popular approach to protein (and thus biological) simulations. If you've never operated a computer from the command line before, there's a Codecademy course that has a good overview on that.

Google and Wikipedia can be your best friends. Most of my understanding came from seeing something discussed in a paper and researching what it was and why it was useful. This presentation gives a lot of background for theories and where they came from. This site has a nice introduction to semiempirical quantum calculations. I found this site when trying to understand what basis sets were, and it was very informative.

If you want a book, Essentials of Computational Chemistry is pretty widely used in computational courses.

Hope this helped a little bit!

Personally I make a distinction between scripting and programming that doesn't really exist but highlights the differences I guess. I consider myself to be scripting if I am connecting programs together by manipulating input and output data. There is lots of regular expression pain and trial-and-error involved in this and I have hated it since my first day of research when I had to write a perl script to extract the energies from thousands of gaussian runs. I appreciate it, but I despise it in equal measure. Programming I love, and I consider this to be implementing a solution to a physical problem in a stricter language and trying to optimise the solution. I've done a lot of this in fortran and java (I much prefer java after a steep learning curve from procedural to OOP). I love the initial math and understanding, the planning, the implementing and seeing the results. Debugging is as much of a pain as scripting, but I've found the more code I write the less stupid mistakes I make and I know what to look for given certain error messages. If I could just do scientific programming I would, but sadly that's not realistic. When you get to do it it's great though.

The maths for comp chem is very similar to the maths used by all the physical sciences and engineering. My go to reference is Arfken but there are others out there. The table of contents at least will give you a good idea of appropriate topics. Your university library will definitely have a selection of lower-level books with more detail that you can build from. I find for learning maths it's best to get every book available and decide which one suits you best. It can be very personal and when you find a book by someone who thinks about the concepts similarly to you it is so much easier.
For learning programming, there are usually tutorials online that will suffice. I have used O'Reilly books with good results. I'd recommend that you follow the tutorials as if you need all of the functionality, even when you know you won't. Otherwise you get holes in your knowledge that can be hard to close later on. It is good supplementary exercise to find a method in a comp chem book, then try to implement it (using google when you get stuck). My favourite algorithms book is Numerical Recipes - there are older fortran versions out there too. It contains a huge amount of detailed practical information and is geared directly at computational science. It has good explanations of math concepts too.

For the actual chemistry, I learned a lot from Jensen's book and Leach's book. I have heard good things about this one too, but I think it's more advanced. For Quantum, there is always Szabo & Ostlund which has code you can refer to, as well as Levine. I am slightly divorced from the QM side of things so I don't have many other recommendations in that area. For statistical mechanics it starts and ends with McQuarrie for me. I have not had to understand much of it in my career so far though. I can also recommend the Oxford Primers series. They're cheap and make solid introductions/refreshers. I saw in another comment you are interested potentially in enzymology. If so, you could try Warshel's book which has more code and implementation exercises but is as difficult as the man himself.

Jensen comes closest to a detailed, general introduction from the books I've spent time with. Maybe focus on that first. I could go on for pages and pages about how I'd approach learning if I was back at undergrad so feel free to ask if you have any more questions.



Out of curiosity, is it DLPOLY that's irritating you so much?

Well, excited-state calculations aren't that easy. Neglecting magnetic interactions doesn't really simplify things much - they're normally neglected in QC calculations (except for heavy elements where SO-coupling becomes significant).

One idea is that you might try repeating (and perhaps improving on) Pekeris calculations on helium from the 60's, which are fairly well-known. The drawback here is that like Hylleraas method (which he built on), it's not going to tell you much about current methods in 'real world' use. But it's almost certainly the best trade-off for programming simplicity versus accuracy.

If you're more interested in learning something that might be of practical use, then a Hartree-Fock implementation is certainly the best starting point for any atomic/molecular calculation. Nearly all quantum-chemical methods build directly on H-F, so even if you want to do something more accurate, you'll need to start with HF. Szabo and Ostlund is pretty good for HF and post-HF methods, and has Fortran sources to a basic HF program in it. (Despite it's name though, it's a bit dated and doesn't deal with DFT methods at all). So you could start with a basic HF program, and if you still really want to do excited states after that, the simplest more accurate method would be to move to Configuration Interaction. Specifically, you could do a CI-Singles calculation to get the excited states. (at that level, we're talking errors of ~ 1 eV, so you might understand why magnetic interactions are negligible!) If you're really ambitious you could go on and go to higher CI levels.

But if your goal is to learn quantum mechanics rather than quantum chemistry, I wouldn't go too far with it. I'd expect an understanding of the HF method (although not necessarily its practical implementation) to be necessary for a good grounding in QM. And I'd expect any grad student in Q-chem to be able to write an implementation. But going from a basic Hartree-Fock program to a more sophisticated one, and from a HF program to a CI program can take quite a bit of work, very little of which consists of learning any new physics. For someone who knows the HF method well, you could pretty much summarize the entire theory behind CI in five words: "Linear expansion in Slater determinants."

Atkins' Molecules and Why Chemical Reactions Happen? are great reads, The latter requires A2 knowledge at least, but it's an interesting read, it introduces a few first year topics but you should be fine anyway. Atkins' Molecules is a much easier read and written so well, there's some pretty interesting molecules you'll encounter in the book as well.

There's also this textbook called A-level Chemistry by E.N. Ramsden, this textbook is pretty old most school libraries have it (my secondary school and 6th form both had it). I used it during A2 as a reference book and it has some really good questions if you want a proper challenge, only problem is that it doesn't have all the answers to the questions so you will have to go to your teacher (this is good anyway, you'll get a better UCAS ref) for the answers.

There is a wonderful book on VB theory called A Chemist's Guide To Valence Bond Theory by Sason Shaik and Phillipe Hiberty that discusses the modern implementation of VB Theory and compares it to MO Theory and discusses the supposed shortcomings of VB Theory. It turns out it can actually yield the exact same results as MO Theory. One of the main reasons for the success MO theory over VB theory is that for a time it was incredibly easier to do computations with MO theory. But, VBT is starting to make a comeback!

Anyway, MO theory would yield the exact orbitals for a molecule if you could include what is called Full Configuration Interaction. VB theory yields the exact same orbitals if you account for all of the resonance structures of the molecule. The trouble is that neither of these can be done practically and yield meaningful results.

I personally have done this (it can be done with pen and paper) to find the wave functions of H2 in a minimum basis set (key point, I was able to do this on paper because I only used 1s orbitals). Constructing the wave functions by building molecular orbitals and including configuration interaction yields the same result as constructing valence orbitals and including resonance. Its neat stuff.

Edit: I just read a great paper on this topic. Its a discussion between the above authors and Roald Hoffmann on VB vs MO theory. Its a fun and interesting read, and is worth checking out.

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

> What happens if the crystal is not cubic? I assume the circular dichroism cancels in some way, but why?

Cubic crystals tend not to alleviate the degeneracy of the M_J quantum numbers (I'm just talking about atomic transitions here, not crystal states or molecular states). There are situations where imperfections cause symmetry breaking that leads to alleviation of degeneracy, but not in a perfect crystal. This only applies to insulators by the way. If you have a metallic crystal, free currents in the metal can cause circular dichroism.

> In what way do things get complicated, exactly?

You can have chiral molecules, but floating in solution their relative orientations are random. As a result circular dichroism is not measurable in the ensemble unless you can cause macroscopic alignment of the molecules (like in a chiral nematic liquid crystal).

Also, it's complicated because molecular wavefunctions are not as intuitive as atomic wavefunctions. It's tough to figure out whether a molecule will exhibit certain optical properties without doing molecular orbital calculations. Though, group theory can give you a reasonable intuition for many cases.

> Are there any handles I could use to understand things better?

This is a pretty complex topic that requires an understanding of quantum mechanics and group theory. I didn't fully understand all of this until the last year of my Ph.D. You should take some classes in condensed and soft matter, for starters.

There are some books I guess I could recommend:

• Bransden and Joachain
  
  
• Tinkham
  
  
• Bishop
  
• Powell
  
  
• Henderson and Imbusch (my favorite)
  
  As for what keywords to use in a literature seach. I couldn't tell you. There are quite a few situations that lead to circular dichroism which require different physics to understand. Without knowing exactly what domain you are working in and the details of what you are trying to do, I can only suggest you look for "circular dichroism" on google scholar.
  
  I posted a comment a while ago describing, in detail, my workflow for understanding a topic. Maybe it will help you figure out what you are trying to figure out.

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

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.

It's not a light read. it covers the core fundamentals of electrochemistry including mass transport, diffusion, and migration of charge at electrode interfaces, as well as, practical application of electrochemical techniques which include but aren't limited to polarography, cyclic volametry and other sweep/step techniques. The book focuses on the mathematical derivations of many important benchmark equations like cotrell and rendall-sevich which are used extensively. the proofs can be a bit challenging to follow without a decent background in calculus (diff. eq. helps too) but even if the derivations are lost, the important equations still hold true.

if you're looking for an introductory text for redox couples using electrochemistry you might be better off consulting a sophomoric text like Brown; Chemistry: The Central Science - Chapter 20 or Atkins' - Physical Chemistry - Chapter 7 & 25

don't hold me to those chapters... they could have changed from edition to edition.

Classes to consider should include:

• Math: up through partial differential equations. Many undergraduate programs in chemistry are happy to let you stop after taking multivariate calculus. But to get into the meat of quantum, PDEs is suggested.
  
  
• Chemistry: As /u/Kalivha said, computational chemistry, spectroscopy, solid state, and statistical mechanics. I'd go a step further and add inorganic chemistry to the list. You'll get a good smattering of MO theory, crystal lattice theory, and the like.
  
  
• Physics: a more intense variety of quantum mechanics would be offered in the physics department, so do check into this if you are semi-serious.
  
  
• Good texts: McQuarrie is a gold standard. My personal favorite is Atkins and de Paula's Physical Chemistry. They go into - in some places, at least - absurd detail, which tends to help people. For inorganic, look into Miessler and Tarr's Inorganic Chemistry.
  
  Happy hunting!

Cotton's "Chemical Applications to Group Theory" is pretty much the basis for all undergraduate classes that teach group theory. It's expensive though, and probably not the first book you'll want to read on the subject.

I would recommend Bertolucci's "Symmetry and Spectroscopy". It has a lot of great info, and is only $15.

Some good online sources (not all notes are about group theory, so pick and choose what will help you):

http://ocw.mit.edu/courses/chemistry/5-04-principles-of-inorganic-chemistry-ii-fall-2008/lecture-notes/
http://chemistry.caltech.edu/courses/ch112/syllabus.html
Under "Symmetry in Chemistry"

You should also have a working knowledge of matrix algebra. If you want to look into the subject deeper, a good understanding of linear algebra will help.

Well, it is a combination of organic chemistry (questions IV,V and VI) and inorganic chemistry (II). Question I is a basic chemistry question.

Question III is maybe inorganic, but could be thermodynamic as well. It depends on where you get the question. I have gotten similar questions in courses about thermodynamics and inorganic chemistry.

I'm not sure what basic books could be useful for you. For my bachelor I use the books organic chemistry and Physical chemistry. These books are quite advanced, I don't know if it helps you in anyway. But this is at least a start.

Sorry, couldn't find a book for inorganic chemistry. (don't know the writer and I can't get to my books unfortunately)

Good luck with learning chemistry!

I do chemistry at Warwick and absolutely love it here. The department falls a bit in the rankings due to student satisfaction but it's all bullshit. It's a great university and the chem department has great research facilities and brand new undergraduate teaching labs.

In terms of pre-reading i would recommend this http://www.amazon.co.uk/Chemical-Reactions-Happen-James-Keeler/dp/0199249733
I found it a good transition from alevel to university

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.

By "expensive calculation", I meant DFT. A semiempirical method such as PM6, PM3, AM1, ZINDO, etc. is much, much quicker to run and can often get you a good starting geometry for a DFT calculation. You'll need to use your eyeballs for this part though.

You usually want the best basis set you can afford. In this case, you want it to include d and f angular momentum functions to properly describe the wavefunction at the cobalt. A small basis set like 3-21G will not work. However, 6-311+G(d,p) is too costly and may fail; even though it has higher angular momentum functions, the '+' means a set of diffuse functions has been added. This will result in orbitals that are quite large but "fuzzy", potentially causing false overlap of orbitals between atoms. It's important for many anions, but unnecessary here. Something intermediate like 6-31G(d) might be acceptable for a geometry.

If you want to learn more, I highly recommend this book, this book, and maybe most of all this book, depending on how much modeling you're required to do.

It entirely depends on what you want to do. Everyone here so far is suggesting QM techniques, I use molecular dynamics for free energy simulations and algorithm development. If you are looking to use classical mechanics, i would suggest this and this.

Also a good understanding of Statistical Mechanics is a must, so check out this (google it). If you are looking for a free MD engine GROMACS and NAMD are free and would suggest on NAMD over GROMACS because the code seems to cut a lot of corners, but I use neither.

If this is more along the lines of what you are looking to do, feel free to pm me.

My p-chem professor recommended a book called Applied Mathematics to help with the math in the course. I haven't needed to use it just yet but I skimmed through it and it looks like a huge help. Maybe try that?

Edit: spelling

All of the books I can see from top to bottom on Amazon:

1. http://www.amazon.com/Elements-Chemical-Reaction-Engineering-Edition/dp/0130473944 -- used price: $90.98.
   
2. http://www.amazon.com/Molecular-Thermodynamics-Donald-McQuarrie/dp/189138905X/ref=sr_1_1?s=books&ie=UTF8&qid=1407531821&sr=1-1&keywords=molecular+thermodynamics -- used price: $70.00 (paperback is $29.99)
   
3. http://www.amazon.com/Physical-Chemistry-Molecular-Donald-McQuarrie/dp/0935702997/ref=sr_1_1?s=books&ie=UTF8&qid=1407531925&sr=1-1&keywords=physical+chemistry+a+molecular+approach -- used price: $72.44 (paperback is $42.65)
   
4. http://www.amazon.com/Quantum-Physics-Molecules-Solids-Particles/dp/047187373X/ref=sr_1_1?s=books&ie=UTF8&qid=1407532022&sr=1-1&keywords=quantum+physics+of+atoms+molecules+solids+nuclei+and+particles -- used price: $52.66
   
5. http://www.amazon.com/Introduction-Chemical-Engineering-Thermodynamics-Mcgraw-Hill/dp/0073104450/ref=sr_1_1?s=books&ie=UTF8&qid=1407532094&sr=1-1&keywords=introduction+to+chemical+engineering+thermodynamics -- used price: $129.96 (paperback is $84.38)
   
6. http://www.amazon.com/Organic-Chemistry-8th-Eighth-BYMcMurry/dp/B004TSKJVE/ref=sr_1_5?s=books&ie=UTF8&qid=1407532227&sr=1-5&keywords=organic+chemistry+mcmurry+8th+edition -- used price: $169.33 (paperback is $79.86)
   
7. http://www.amazon.com/Elementary-Differential-Equations-William-Boyce/dp/047003940X/ref=sr_1_7?ie=UTF8&qid=1407532549&sr=8-7&keywords=Elementary+Differential+Equations+and+Boundary+Value+Problems%2C+9th+Edition+solutions -- used price: $8.00
   
8. http://www.amazon.com/Numerical-Methods-Engineers-Sixth-Edition/dp/0073401064/ref=sr_1_1?ie=UTF8&qid=1407532859&sr=8-1&keywords=numerical+methods+for+engineers+6th+edition -- used price: $47.99 (paperback is $22.48)
   
9. http://www.amazon.com/Applied-Partial-Differential-Equations-Mathematics/dp/0486419762/ref=sr_1_5?s=books&ie=UTF8&qid=1407532927&sr=1-5&keywords=applied+partial+differential+equations -- used price: $8.32 (paperback is $1.96)
   
10. http://www.amazon.com/Transport-Phenomena-2nd-Byron-Bird/dp/0471410772/ref=sr_1_1?s=books&ie=UTF8&qid=1407533036&sr=1-1&keywords=transport+phenomena+bird+stewart+lightfoot+2nd+edition -- used price: $28.00
    
11. http://www.amazon.com/Basic-Engineering-Data-Collection-Analysis/dp/053436957X/ref=sr_1_2?s=books&ie=UTF8&qid=1407533106&sr=1-2&keywords=data+collection+and+analysis -- used price: $80.00
    
12. http://www.amazon.com/Calculus-9th-Dale-Varberg/dp/0131429248/ref=sr_1_1?s=books&ie=UTF8&qid=1407533219&sr=1-1&keywords=calculus+varberg+purcell+rigdon+9th+edition+pearson -- used price: $11.97 (paperback is $2.94)
    
13. http://www.amazon.com/Elementary-Principles-Chemical-Processes-Integrated/dp/0471720631/ref=sr_1_1?s=books&ie=UTF8&qid=1407533286&sr=1-1&keywords=elementary+principles+of+chemical+processes -- used price: $161.72
    
14. http://www.amazon.com/Inorganic-Chemistry-4th-Gary-Miessler/dp/0136128661/ref=sr_1_1?s=books&ie=UTF8&qid=1407533412&sr=1-1&keywords=inorganic+chemistry+messler -- used price: $75.00
    
15. http://www.amazon.com/Fundamentals-Heat-Transfer-Theodore-Bergman/dp/0470501979/ref=sr_1_1?s=books&ie=UTF8&qid=1407533484&sr=1-1&keywords=fundamental+of+heat+and+mass+transfer -- used price: $154.99 (loose leaf is $118.23)
    
16. http://www.amazon.com/Biochemistry-Course-John-L-Tymoczko/dp/1429283602/ref=sr_1_1?s=books&ie=UTF8&qid=1407533588&sr=1-1&keywords=biochemistry+a+short+course -- used price: $139.00 (loose leaf is $115)
    
17. http://www.amazon.com/Separation-Process-Principles-Biochemical-Operations/dp/0470481838 -- used price: $93.50 (international edition is $49.80)
    
18. http://www.amazon.com/University-Physics-Modern-13th/dp/0321696867/ref=sr_1_1?s=books&ie=UTF8&qid=1407545099&sr=1-1&keywords=university+physics+young+and+freedman -- used price: $83.00
    
    Books & Speakers | Price (New)
    ---|---
    Elements of Chemical Reaction Engineering (4th Edition) | $122.84
    Molecular Thermodynamics | $80.17
    Physical Chemistry: A Molecular Approach | $89.59
    Quantum Physics of Atoms, Molecules, Solids, Nuclei, and Particles | $128.32
    Introduction to Chemical Engineering Thermodynamics (The Mcgraw-Hill Chemical Engineering Series) | $226.58
    Organic Chemistry 8th Edition | $186.00
    Elementary Differential Equations | $217.67
    Numerical Methods for Engineers, Sixth Edition | $200.67
    Applied Partial Differential Equations | $20.46
    Transport Phenomena, 2nd Edition | $85.00
    Basic Engineering Data Collection and Analysis | $239.49
    Calculus (9th Edition) | $146.36
    Elementary Principles of Chemical Processes, 3rd Edition | $206.11
    Inorganic Chemistry (4th Edition) | $100.00
    Fundamentals of Heat and Mass Transfer | $197.11
    Biochemistry: A Short Course, 2nd Edition | $161.45
    Separation Process Principles: Chemical and Biochemical Operations | $156.71
    University Physics with Modern Physics (13th Edition) | $217.58
    Speakers | $50.00
    
    Most you can get is $1476.86 (selling all of the books (used and hard cover) in person), and if you sell it on Amazon, they take around 15% in fees, so you'll still get $1255.33. But wait...if you sell it to your university's book store, best they can do is $.01.
    
    Total cost: $2832.11 (including speakers)
    
    Net loss: -$1355.25 (books only). If sold on Amazon, net loss: -$1576.78 (books only). Speakers look nice; I wouldn't sell them.
    
    Edit: Added the two books and the table. /u/The_King_of_Pants gave the price of speakers. ¡Muchas gracias para el oro! Reminder: Never buy your books at the bookstore.
    
    Edit 2: Here are most of the books on Library Genesis
    Thanks to /u/WhereToGoTomorrow

Chandler's Intro to Statistical Physics serves well as a first text in that subject. I found it easier to follow than other texts at that level.

UCSD provides an excellent, free ebook for their quantum courses.

Nobel laureate in one field?? Did you miss the bit about the other Nobel prize?

Francis Crick called him the father of molecular biology: http://articles.latimes.com/1986-03-01/local/me-13101_1_crick

.

Textbooks written:

General Chemistry

The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry

.

Vitamin C vindication:

The trouble with most vitamin C studies is usually too small a dose. Also the oral vs intravenous thing. You know animals produce grams and grams per day, humans have a genetic deficit. This is my favourite article to explain: http://www.hearttechnology.com/1992-v07n01-p005.pdf

http://scienceblogs.com/gofindyourowndamnlinks/2009/02/18/vitamin-c-and-cancer-has-linus-pauling-b/

http://www.prnewswire.com/news-releases/linus-pauling-vindicated-researchers-claim-rda-for-vitamin-c-is-flawed-71172707.html

https://www.theguardian.com/science/2008/aug/05/cancer.medicalresearch

http://www.lifeextension.com/magazine/2008/4/newly-discovered-benefits-of-vitamin-c/Page-01

.

Heart disease is scurvy:

http://nutritionreview.org/2013/04/collagen-connection/

http://www4.dr-rath-foundation.org/pdf-files/heart_book.pdf

.

Also, here's an interesting read on nukes (remember that peace prize?) and free radicals (that other one was in chemistry): http://www.lifeextension.com/magazine/2011/6/optimize-your-internal-defenses-against-radiation-exposure/Page-02

.

I hope this helps! My personal random-guy-on-the-internet recommendation is several hundred milligrams a few times a day, preferably away from food, increasing dosage during illness.

I learned GT from this book. Very focused on solid state physics.
This is also quite good.

Ken Dill has the easiest to follow stat mech book I have encountered. McQuarrie has lots of good problems to work through. David Chandler is the shortest, and simultaneously most brilliant and difficult work on the subject I have read. His brief review of thermodynamics in the first couple chapters is fantastic if you only have a day or two to get back on the horse.

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.

There’s a really good one published by Wiley called Essentials of Computational Chemistry. I work in a comp chem lab and this book is still extremely relevant and serves as a great reference imo. If you really really want to get into the theory of MD check out this set of lecture notes. http://fy.chalmers.se/~tfsgw/CompPhys/lectures/MD_LectureNotes_181111.pdf https://www.amazon.com/Essentials-Computational-Chemistry-Theories-Models/dp/0470091827

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/

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.

Why Chemical Reactions Happen by Keeler and Wothers is a very readable introduction to the theory underlying all of chemistry: Molecular Orbital Theory. I read it before starting my undergrad, and its what swayed me to chemistry over physics! All the fundamental theories of chemistry are rooted in quantum mechanics, using some really neat concepts! Well worth a read if you're familiar with high school chemistry!

This is probably one of the best DFT books I've ever read. It's such a good introduction.

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.

I highly recommend this book: https://www.amazon.com/gp/product/0131008455/ref=oh_aui_search_detailpage?ie=UTF8&psc=1 It really saved me when I took physical chemistry after only having taken Calc 1.

This is a really great book. Not sure how "undergraduate" it is. But I'm not sure just how undergraduate chemical kinetics, as subject all to its own, is either. The mathematics is not the simplest.

But this book will cover any topic. It's very thorough.

I'd also recommend McQuarrie's PChem book. It has a very clear section on kinetics. And it's my favorite PChem book, but only just nudging out Atkins.

https://www.amazon.com/Modern-Quantum-Chemistry-Introduction-Electronic/dp/0486691861

I'm in chemistry, this is what I recommend to everybody doing q. chem. It explains things in a pretty understandable way imo. Also it's cheap

For computational chemistry:

You will need to have a solid understanding of Quantum Chemistry. The two commonly used books for this is the following...

Quantum Chemistry: 6th ed. by Levine

Modern Quantum Chemistry by Szabo.

Honestly don't worry too much about the newest edition of Levine. I've been using the 5th edition and not much has changed. Szabo is published by Dover so its dirt cheap.

For actual computational chemistry, Cramer does a decent job.

If you are looking for resources to help you learn electronic structure theory, I recommend the textbook by Szabo and Ostlund here.

The best primer for QM and chemistry is https://www.amazon.com/Quantum-Chemistry-Donald-McQuarrie/dp/1891389505

As a chemistry, I would love to receive this as a gift:

http://www.amazon.com/Structure-Introduction-Structural-Chemistry-Non-Resident/dp/0801403332/ref=sr_1_1?ie=UTF8&qid=1302701767&sr=8-1

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.

None exist. But if you must, Cotton's book is obviously top notch.
Alternatively, one taught from a math perspective might be good.

https://www.amazon.com/Chemical-Applications-Group-Theory-3rd/dp/0471510947

I've thought about learning some of it off of wikipedia, but I feel like the first article I read with spring up about 30 more articles I need to read to understand the first. I purchased this book which has a chapter or two on quantum mechanics, dealing with the wave nature of matter.

Do you have any recommendations on a decent introductory book? My class is using Quantum Chemistry by McQuarrie if you're familiar.

Here are some links for the product in the above comment for different countries:

Amazon Smile Link: http://smile.amazon.com/Group-Theory-Quantum-Mechanics-Chemistry/dp/0486432475


|Country|Link|
|:-----------|:------------|
|UK|amazon.co.uk|
|Spain|amazon.es|
|France|amazon.fr|
|Germany|amazon.de|
|Japan|amazon.co.jp|
|Canada|amazon.ca|
|Italy|amazon.it|
|China|amazon.cn|




This bot is currently in testing so let me know what you think by voting (or commenting). The thread for feature requests can be found here.

also Chandler and Hill which are pretty cheap

https://www.amazon.com/Introduction-Modern-Statistical-Mechanics-Chandler/dp/0195042778

https://www.amazon.com/Introduction-Statistical-Thermodynamics-Dover-Physics/dp/0486652424/ref=pd_lpo_sbs_14_t_0?_encoding=UTF8&psc=1&refRID=VYM9N447YW74GGJ4ZEBE

Along with Engel/Reid the course I took required Applied Mathematics for Physical Chemistry which you can find used for pretty cheap. It gives you a basic rundown of mathematical concepts with examples relating to phys chem. Of course, if your school does pchem in the same sequence as mine (2 semesters intro pchem, quantum, and then spectroscopy), you'll only need multivariable calculus (cal 3) for the first 2 semesters. Differential equations is needed (and should be taken before) quantum.

Applied Mathematics for Physical Chemistry by James R. Barrante, has pretty much everything you're asking for.

link

If you've a mathematical bent, Szabo and Ostlund gives a good overview of modern quantum chemistry. Less than $15, and much more readable than most quantum books out there (I'm looking at you, Atkins)

Cotton's Chemical Applications of Group Theory is a decent resource.

In short, the symmetry of a state is the direct product of the irreducible representations of all of the orbitals occupied in that state. A full orbital only contributes the totally symmetric representation because the direct product of any irreducible representation with itself is the totally symmetric rep. Because of that fact, you only have to really take the direct product of the partially full orbitals to determine the symmetry of a state.

This web page also has some useful information about the octahedral group, including the product tables.

I can never pass up an opportunity to grind this particular ax - valence bond theory is actually a current area of research and is used in numerous applications. It is not merely a stepping stone to learning MO theory for the understanding of molecular structure and reactivity.

Highly recommend the Why Chemical Reactions Happen book.. https://www.amazon.co.uk/dp/0199249733/ref=cm_sw_r_cp_apa_i_muitDbJVEXVQ4

Found this useful during my undergrad

Here are all 4 books for less than $170 total

• Book 1
  
• Book 2
  
• Book 3
  
• Book 4
  
  You are in college, be a smart consumer.

We used a general P-chem textbook I'm afraid, and either focused only on questions that were biological in nature, or the professor used them as jumping off points for biologically-relevant examples.

https://www.amazon.com/Physical-Chemistry-9th-Peter-Atkins/dp/1429218126

(I personally used the "international" edition which was far cheaper)

I've always found Atkins' Physical Chemistry to be fairly decent - and QM is one of his stronger areas.

The Hartree-Fock method builds molecular orbitals for a given molecule out of atomic orbitals of a given basis set. Depending on how much calculus you know, this project may be difficult, as it is more appropriate for a 3rd year university student. If you're still interested though, these two books and ppt should help:
linus pauling
Attila Szabo
An Introduction to Quantum Chemistry

Another idea you guys could look into is researching the chemistry of semiconductors in computer chips, how semiconductors work, and possibly look into the future of quantum computing (if there is one).

Sorry to take so long to get back to you.

I like two books that I used often:

1. http://www.amazon.com/Quantum-Theory-Oxford-Science-Publications/dp/0198501765/ref=sr_1_1?s=books&ie=UTF8&qid=1348848313&sr=1-1&keywords=loudon+quantum
   
   
2. http://www.amazon.com/Introductory-Quantum-Optics-Christopher-Gerry/dp/052152735X

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.

I have a book called "Applied Mathematics in Physical Chemistry" by James R. Barrante. It is a comprehensive review and most of its examples are motivated by chemical problems. However, don't use it to teach yourself calculus -- use it to brush up on the calculus in context.

It also teaches matrices, vectors, etc. (Again, in context, but it should not be used for the first time you meet the topic.)

McQuarrie's Stat. Mech. text would likely serve you well...

There's a book titled "Chemical Applications of Group Theory"

https://www.amazon.com/Chemical-Applications-Group-Theory-3rd/dp/0471510947

Last time this was posted someone pointed out that all these books could be purchased for significantly less than $1000.


https://www.amazon.com/Elements-Chemical-Reaction-Engineering-4th/dp/0130473944

https://www.amazon.com/Physical-Chemistry-9th-Peter-Atkins/dp/1429218126

https://www.amazon.com/Separation-Process-Principles-Applications-Simulators/dp/0470481838

https://www.amazon.com/Chemistry-Steven-S-Zumdahl/dp/061852844X

http://www.amazon.com/Group-Theory-Quantum-Mechanics-Chemistry/dp/0486432475

Found all these books for less than 250, don't buy books at the bookstore
first, second, third, fourth

Elements of Chemical Reaction Engineering, $135 new

Physical Chemistry, 9th edition (newer), $74 used (out of print)

Separation Process Principles, $121 new

I have a hard time believing that basic Chemistry book is $670

edit: someone beat me to it, the chemistry book is not $670, its $50

To get into quantum chemistry(wavefunction based, non-DFT), I can recommend:

Modern Quantum Chemistry It is quite old (and is missing most of the modern methods and going in depth on some outdated methods) but explains the basics better than any other resource I have found.

And the Slides from Klopper et al. :

chapter 1

chapter 2

chapter 3

chapter 4

chapter 5

chapter 6

chapter 7

I believe you will find, that your program is not a good fit for most problems in quantum chemistry.