Peter Pulay

Publication Activity (10 Years)

Years Active: 2016-2020
Publications (10 Years): 5

Top Topics

Density Functional Theory

Liquid Chromatography

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

Zsuzsanna Tóth, Peter Pulay
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations. Journal of chemical theory and computation 16 (12) (2020)
Zhigang Ni, Yuqi Wang, Wei Li, Peter Pulay, Shu-Hua Li
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems. Journal of chemical theory and computation 15 (6) (2019)
Qingchun Wang, Jingxiang Zou, Enhua Xu, Peter Pulay, Shu-Hua Li
Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems. Journal of chemical theory and computation 15 (1) (2018)
Dandan Yuan, Yunzhi Li, Zhigang Ni, Peter Pulay, Wei Li, Shu-Hua Li
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method. Journal of chemical theory and computation 13 (6) (2017)
Zhigang Ni, Krzysztof Wolinski, Peter Pulay
Approximate Force Constants from Uncoupled Self-Consistent Field Perturbation Theory Using Nonhybrid Density Functional Theory. The journal of physical chemistry. A 121 (1) (2016)