William L. Hase

发表

Towards Efficient Direct Semiclassical Molecular Dynamics for Complex Molecular Systems

Yu Zhuang, Michele Ceotto, William L. Hase, 2014, XSEDE '14.

A Load-Balancing Force Decomposition Scheme for Parallel Simulation of Chemical Dynamics with Multiple Inter-atomic Force Models

Yu Zhuang, William L. Hase, R. Rajagopalan, 2013, 2013 IEEE 16th International Conference on Computational Science and Engineering.

Addressing an instability in unrestricted density functional theory direct dynamics simulations

William L. Hase, Shreyas Malpathak, Xinyou Ma, 2018, J. Comput. Chem..

Advances in classical trajectory methods : a research annual

William L. Hase, W. Hase, 1992 .

Computational chemistry

William L. Hase, Gustavo E. Scuseria, 2003, Computing in Science & Engineering.

Direct dynamics simulations

Mark S. Gordon, William L. Hase, Kihyung Song, 2003, Comput. Sci. Eng..

Data Reduction Through Increased Data Utilization in Chemical Dynamics Simulations

Yu Zhuang, William L. Hase, Yong Chen, 2017, Big Data Res..

Corrigendum: “A high order predictor–corrector integration algorithm for first principle chemical dynamics simulations”

William L. Hase, Jialin Liu, Yin Lu, 2016 .

A Ubiquitous Tool for Education in Chemical Dynamics Simulations

William L. Hase, Upakarasamy Lourderaj, Yu Zhuang, 2009 .

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Rui Sun, William L. Hase, Theresa L. Windus, 2014, Comput. Phys. Commun..

F− + CH3I → FCH3 + I− Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex

William L. Hase, Matthias Weidemüller, Sebastian Trippel, 2010 .

Molecular dynamics of clusters, surfaces, liquids, and interfaces

William L. Hase, W. Hase, 1999 .

TRAJECTORY STUDIES OF SN2 NUCLEOPHILIC SUBSTITUTION. 7. F- + CH3CL FCH3 +CL-

William L. Hase, Haobin Wang, W. Hase, 1998 .

Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers

William L. Hase, Jorge M. C. Marques, Saulo A. Vázquez, 2012 .

A QM/MM Direct Dynamics Trajectory Investigation of Trimethylene Decomposition in an Argon Bath

William L. Hase, Kim Bolton, C. Doubleday, 1999 .

A direct dynamics study of the F + C2H4 → C2H3F + H product energy distributions

William L. Hase, H. Bernhard Schlegel, Kim Bolton, 1998 .

DIRECT DYNAMICS SIMULATION OF THE LIFETIME OF TRIMETHYLENE

William L. Hase, Kim Bolton, Gilles H. Peslherbe, 1996 .

On non‐RRKM unimolecular kinetics: Molecules in general, and CH3NC in particular

William L. Hase, W. Hase, Don L. Bunker, 1973 .

Structures, Energies, and Electrostatics for Methane Complexed with Alumina Clusters

William L. Hase, H. Bernhard Schlegel, Ellen F. Sawilowsky, 2000 .

Direct dynamics determination of the reaction pathways for decomposition of the cross-linked epoxy resin constituent CH3NHCHCHCH3

William L. Hase, Li Yang, W. Hase, 2012 .

Dynamics of ethyl radical decomposition. II. Applicability of classical mechanics to large‐molecule unimolecular reaction dynamics

William L. Hase, W. Hase, Daniel G. Buckowski, 1982 .

Trajectory studies of the molecular dynamics of ethyl radical decomposition

William L. Hase, Christine S. Sloane, W. Hase, 1979 .

Comparison of Explicit and United Atom Models for Alkane Chains Physisorbed on α-Al2O3 (0001)

William L. Hase, Kim Bolton, A. Bosio, 1999 .

TRAJECTORY STUDIES OF THE MOLECULAR DYNAMICS OF ETHYL RADICAL DECOMPOSITION

William L. Hase, Christine S. Sloane, Ralph J. Wolf, 1980 .

Classical Trajectory Simulations: Initial Conditions

William L. Hase, W. Hase, 2002 .

Ab initio classical trajectories on the Born–Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits

Wei Chen, William L. Hase, H. Bernhard Schlegel, 1999 .

Classical trajectory simulations of post-transition state dynamics

William L. Hase, Upakarasamy Lourderaj, W. Hase, 2008 .

Computer simulation of sliding hydroxylated alumina surfaces

William L. Hase, D. J. Mann, W. Hase, 1999 .

Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) α-Aluminum Oxide Surface

William L. Hase, H. Schlegel, W. Hase, 1998 .

An analytic function describing the H+C2H4?C2H5 potential energy surface

William L. Hase, Christine S. Sloane, W. Hase, 1978 .

Translational and vibrational energy dependence of the cross section for H + C2H4 .fwdarw. C2H5*

Tamar Schlick, William L. Hase, T. Schlick, 1981 .

Effect of Surface Stiffness on the Friction of Sliding Model Hydroxylated α-Alumina Surfaces

William L. Hase, David J. Mann, and Lijuan Zhong, 2001 .

Kinetics of F- + CH3Cl SN2 Nucleophilic Substitution

William L. Hase, Haobin Wang, 1997 .

Classical dynamics simulations of SiMe3+ ion–surface scattering

William L. Hase, Luke Hanley, L. Hanley, 1997 .

Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis.

William L. Hase, Dean J. Tantillo, M. Siebert, 2012, Journal of chemical theory and computation.

DIRECT DYNAMICS SIMULATIONS OF REACTIVE SYSTEMS

William L. Hase, Kim Bolton, Gilles H. Peslherbe, 1998 .

Temperature gradients and frictional energy dissipation in the sliding of hydroxylated α-alumina surfaces

Hongwei Xie, William L. Hase, D. J. Mann, 2002 .

Quasiclassical trajectory calculations for the OH(X 2Π) and OD(X 2Π)+HBr reactions: Energy partitioning and rate constants

William L. Hase, Gilles H. Peslherbe, Haobin Wang, 1996 .

An ab initio quasi-classical direct dynamics investigation of the F + C2H4 → C2H3F + H product energy distributions

William L. Hase, H. Bernhard Schlegel, Kim Bolton, 1999 .

The sensitivity of IVR in benzene to bend–stretch potential energy coupling

William L. Hase, D. Lu, W. Hase, 1986 .

Chemical kinetics and dynamics

William L. Hase, Jeffrey I. Steinfeld, Joseph S. Francisco, 1989 .