X2-PEC: A Neural Network Model Based on Atomic Pair Energy Corrections.

How accurate can Kohn-Sham density functional be for both main-group and transition metal reactions.

Impact of Nonnative Interactions on the Binding Kinetics of Intrinsically Disordered p53 with MDM2: Insights from All-Atom Simulation and Markov State Model Analysis.

DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction.

Calculating ¹³C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost.

Discriminating and understanding molecular crystal polymorphism.

Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process.

Extended Koopmans' theorem at the second-order perturbation theory.

The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways.

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals.

An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H2 + HS → H2S + H reaction.

Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.

Improving B3LYP heats of formation with three-dimensional molecular descriptors.

DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures.

Self-consistent field for fragmented quantum mechanical model of large molecular systems.

Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6, 13-dichloropentacene.

Clarifying and illustrating the electronic energy transfer pathways in trimeric and hexameric aggregation state of cyanobacteria allophycocyanin within the framework of Förster theory.

Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method.

Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.

Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.

Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory.

Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors.

DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules.

XO: An extended ONIOM method for accurate and efficient modeling of large systems.

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional.

Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction.

Binding Interaction Analysis of the Active Site and Its Inhibitors for Neuraminidase (N1 Subtype) of Human Influenza Virus by the Integration of Molecular Docking, FMO Calculation and 3D-QSAR CoMFA Modeling.

Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants.

Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models.

Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster - Configuration interaction method.