Molecular simulation, quantum chemical calculations and electrochemical studies for inhibition of mild steel by triazoles

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

Krzysztof Woliński, James F. Hinton, Péter Pulay · Journal of the American Chemical Society · 1990 · 6.8K citations

Natural Sciences, Chemistry, Nuclear Chemistry +5

New Developments in Molecular Orbital Theory

Clemens Roothaan · Reviews of Modern Physics · 1951 · 5.5K citations

Natural Sciences, Chemistry, Physics +14

Ground states of molecules. 38. The MNDO method. Approximations and parameters

Michael J. S. Dewar, Walter Thiel · Journal of the American Chemical Society · 1977 · 5.1K citations

Natural Sciences, Chemistry, Computational Chemistry +5

THE CONSTITUTION AND FUNDAMENTAL PROPERTIES OF SOLIDS AND LIQUIDS. II. LIQUIDS.¹

Irving Langmuir · Journal of the American Chemical Society · 1917 · 2.3K citations

Natural Sciences, Chemistry, Physics +5

Introduction to linear and nonlinear programming

E. Polak · IEEE Transactions on Automatic Control · 1974 · 2.1K citations

Business, Decision Sciences, Algorithms +8