Competitive effects of glucan’s main hydrolysates on biochar formation: A combined experiment and density functional theory analysis

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.9K citations

Natural Sciences, Chemistry, Physics +9

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 17.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Ansgar Schäfer, Christian Huber, Reinhart Ahlrichs · The Journal of Chemical Physics · 1994 · 9.2K citations

Natural Sciences, Chemistry, Computational Chemistry +12

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Yan Zhao, Nathan E. Schultz, Donald G. Truhlar · Journal of Chemical Theory and Computation · 2006 · 3.7K citations

Natural Sciences, Chemistry, Computational Chemistry +16

Production of dimethylfuran for liquid fuels from biomass-derived carbohydrates

Yuriy Román‐Leshkov, Christopher J. Barrett, Zhen Y. Liu et al. · Nature · 2007 · 2.2K citations

Life Sciences, Biotechnology, Chemical Engineering +14