LSQC: Low scaling quantum chemistry program

Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates

(2014) Shuhua Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

Cyclodextrin-Templated Porphyrin Nanorings

(2014) Pengpeng Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20

(2014) Kedong Wang et al.   Journal of Chemical Theory and Computation

Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems

(2014) Yang Guo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory

(2014) Yang Guo et al.   Science China-Chemistry

Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions

(2013) Wei Li   JOURNAL OF CHEMICAL PHYSICS

Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides

(2013) Miho Isegawa et al.   Journal of Chemical Theory and Computation

Cluster-in-molecule local correlation method for large systems

(2013) Wei Li et al.   Science China-Chemistry

The Generalized Energy-Based Fragmentation Approach with an Improved Fragmentation Scheme: Benchmark Results and Illustrative Applications

(2012) Shugui Hua et al.   CHEMPHYSCHEM

Communication: Variational many-body expansion: Accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method

(2012) Jiali Gao et al.   JOURNAL OF CHEMICAL PHYSICS

The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations

(2012) Pawel M. Kozlowski et al.   Journal of Chemical Theory and Computation

A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems

(2012) Wei Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

A general-order local coupled-cluster method based on the cluster-in-molecule approach

(2011) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

(2011) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Structures of Neutral and Protonated Water Clusters Confined in Predesigned Hosts: A Quantum Mechanical/Molecular Mechanical Study

(2011) Zhen Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Quick Estimate of the Correlation Energy for Alkanes

(2010) Shu-Hua Li et al.   CHINESE JOURNAL OF CHEMISTRY

Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

(2010) A. Eugene DePrince et al.   JOURNAL OF CHEMICAL PHYSICS

Low-Lying Structures and Stabilities of Large Water Clusters: Investigation Based on the Combination of the AMOEBA Potential and Generalized Energy-Based Fragmentation Approach

(2010) Zhen Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules

(2010) Shugui Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories

(2010) Wei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Diffusion of Atomic Oxygen on the Si(100) Surface

(2010) Pooja Arora et al.   Journal of Physical Chemistry C

Local correlation calculations using standard and renormalized coupled-cluster approaches

(2009) Wei Li et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the Role of Intra- and Intermolecular Interactions in the Formation of Single- and Double-Helical Structures of Aromatic Oligoamides: A Computational Study

(2009) Hao Dong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies

(2009) Jonathan M. Mullin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach

(2008) Weijie Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fragmentation-Based QM/MM Simulations: Length Dependence of Chain Dynamics and Hydrogen Bonding of Polyethylene Oxide and Polyethylene in Aqueous Solutions

(2008) Hui Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B