Roberto Peverati

发表

Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.

Yan Zhao, Donald G Truhlar, Hou T Ng, 2012, Journal of chemical theory and computation.

ACCDB: A collection of chemistry databases for broad computational purposes

Roberto Peverati, Pierpaolo Morgante, R. Peverati, 2018, J. Comput. Chem..

QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry

Roberto Peverati, Vladimir Konkov, R. Peverati, 2019, SoftwareX.

Statistically representative databases for density functional theory via data science.

Roberto Peverati, Pierpaolo Morgante, R. Peverati, 2019, Physical chemistry chemical physics : PCCP.

Assessment of DFT and DFT-D for Potential Energy Surfaces of Rare Gas Trimers-Implementation and Analysis of Functionals and Extrapolation Procedures.

Roberto Peverati, Kim K Baldridge, Marina Macrina, 2010, Journal of chemical theory and computation.

The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations

Roberto Peverati, Pierpaolo Morgante, R. Peverati, 2020, International Journal of Quantum Chemistry.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

Donald G. Truhlar, Roberto Peverati, Yan Zhao, 2011 .

Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient.

Donald G Truhlar, Roberto Peverati, D. Truhlar, 2012, Journal of chemical theory and computation.

An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics.

Donald G Truhlar, Roberto Peverati, D. Truhlar, 2012, Physical chemistry chemical physics : PCCP.

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

Donald G. Truhlar, Roberto Peverati, D. Truhlar, 2011 .

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.

Donald G Truhlar, Roberto Peverati, D. Truhlar, 2011, The Journal of chemical physics.

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies.

Donald G Truhlar, Roberto Peverati, D. Truhlar, 2012, The Journal of chemical physics.

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

Donald G. Truhlar, Roberto Peverati, D. Truhlar, 2012 .