Coarse-Grained Free Energy Surface with Implicit Nuclear Quantum Effects: Benzene Clusters粗粒化自由能面与隐式核量子效应:苯簇The Journal of Physical Chemistry AIF2.82026-06-170PRE
Implementation of the self-consistent phonons method with ab initio potentials (AI-SCP)JOURNAL OF CHEMICAL PHYSICSIF3.12023-05-151PRE
Molecular Spectra Calculations Using an Optimized Quasi-Regular Gaussian Basis and the Collocation MethodJOURNAL OF CHEMICAL THEORY AND COMPUTATIONIF5.52021-10-124OA
Sampling general distributions with quasi-regular grids: Application to the vibrational spectra calculationsJOURNAL OF CHEMICAL PHYSICSIF3.12019-12-274OAAI
Magic numbers, quantum delocalization, and orientational disordering in anionic hydrogen and deuterium clustersJOURNAL OF CHEMICAL PHYSICSIF3.12019-05-301OAAI
Quantum-induced solid-solid transitions and melting in the Lennard-Jones LJ38 clusterJOURNAL OF CHEMICAL PHYSICSIF3.12018-09-125PREAI
Monitoring Water Clusters Melt Through Vibrational SpectroscopyJOURNAL OF THE AMERICAN CHEMICAL SOCIETYIF15.62017-05-1284PREAI
Diffusion Monte Carlo studies of MB-pol (H2O)2-6 and (D2O)2-6 clusters: Structures and binding energiesJOURNAL OF CHEMICAL PHYSICSIF3.12016-08-1150PREAI
Binding energies from diffusion Monte Carlo for the MB-pol H2O and D2O dimer: A comparison to experimental valuesJOURNAL OF CHEMICAL PHYSICSIF3.12015-10-0910OAAI
On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: An application to water hexamerJOURNAL OF CHEMICAL PHYSICSIF3.12013-11-2210PREAI
Mapping the phase diagram for neon to a quantum Lennard-Jones fluid using Gibbs ensemble simulationsJOURNAL OF CHEMICAL PHYSICSIF3.12013-04-0111PREAI
Self-consistent phonons revisited. II. A general and efficient method for computing free energies and vibrational spectra of molecules and clustersJOURNAL OF CHEMICAL PHYSICSIF3.12013-01-3135PREAI
Self-consistent phonons revisited. I. The role of thermal versus quantum fluctuations on structural transitions in large Lennard-Jones clustersJOURNAL OF CHEMICAL PHYSICSIF3.12012-10-1129PREAI
Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: Application to liquid para-hydrogenJOURNAL OF CHEMICAL PHYSICSIF3.12011-05-0524PREAI
Single-Molecule Imaging of Platinum Ligand Exchange Reaction Reveals Reactivity DistributionJOURNAL OF THE AMERICAN CHEMICAL SOCIETYIF15.62010-08-2351PRE
Equilibrium properties of quantum water clusters by the variational Gaussian wavepacket methodJOURNAL OF CHEMICAL PHYSICSIF3.12008-03-0442PREAI
Multiple structural transformations in Lennard-Jones clusters: Generic versus size-specific behaviorJOURNAL OF CHEMICAL PHYSICSIF3.12006-05-3167OAAI
Thermodynamics and equilibrium structure of Ne38 cluster:: Quantum mechanics versus classical -: art. no. 154305JOURNAL OF CHEMICAL PHYSICSIF3.12005-04-1976OAAI
Quantum statistical mechanics with Gaussians: Equilibrium properties of van der Waals clustersJOURNAL OF CHEMICAL PHYSICSIF3.12004-11-1594PREAI