Recommended Readings
If you want to join molecular simulation fields, I highly recommend the following reading materials.
Allen & Tildesley
Computer Simulation of Liquids
1987 First Edition 2017 Second Edition
1987 edition is a very classic book in molecular simulations. In 2017 edition, this book becomes more comprehensive than the previous edition. The authors add more advanced simulation techniques and topics than 1987 edition. Both books are highly recommended for beginners.
Frenkel & Smit
Understanding Molecular Simulation
From Algorithms to Applications
This book is as classic as Computer Simulation of Liquid.
David Chandler
Introduction to Modern Statistical Mechanics
Doing molecular simulation, you need to understand the concept of statistical thermodynamics (mechanics). Chander's book is the right one for beginner.
Donald McQuarrie
Quantum Chemistry
Introducing basic concepts of quantum physics and quantum chemistry calculations such as MO, variational principle, perturbation theory, HF method, time-dependent perturbation theory, and Franck-Condon principle
Szabo and Istlund
Modern Quantum Chemistry Introduction to Advanced Electronic Structure Theory
Hard core quantum chemistry: Discussing the Hartree-Fock, Configuration Interaction, Many-Body perturbation, and Coupled-Cluster methods
Koch and Hithausen
A Chemist's Guide to Density Functional Theory
Introducing basic ideas of density functional theory calculations on molecular science.
Sholl and Steckel
Density Functional Theory
A Practical Introduction
Introducing basic ideas of density functional theory calculations on material science.
Levin
Quantum Chemistry
Mostly introducing basic quantum chemistry method.
Frank Jensen
Introduction to Computational Chemistry
Cover basic ideas of molecular simulation methods from molecular mechanics, HF, semi-empirical, to density functional theory.