John H. Weare

发表

Large scale first principles simulations for problems in earth and planetary science (ion hydration) and biochemistry (phosphoryl transfer signaling reactions)

Eric J. Bylaska, Marat Valiev, Stuart Bogatko, 2005 .

Session: Energy Conversion

John H. Weare, David W. Robertson, Raymond J. LaSala, 1992 .

First-principles simulation of solvation structure and deprotonation reactions in very nonideal solutions.

Eric J. Bylaska, Marat Valiev, Stuart Bogatko, 2005 .

Automatic Transformation of MPI Programs to Asynchronous, Graph-Driven Form

Scott B. Baden, Eric J. Bylaska, John H. Weare, 2013 .

Scalable Parallel Numerical Methods and Software Tools for Material Design

Scott B. Baden, Eric J. Bylaska, John H. Weare, 1994, PPSC.

Parallel structured adaptive real-space methods for the solution of the LDA equations for meterials applications

Scott B. Baden, John H. Weare, Scott R. Kohn, 1996 .

A History of Geothermal Energy Research and Development in the United States. Reservoir Engineering 1976-2006

John H. Weare, Donald W. Brown, Karsten Pruess, 2010 .

Optimization of Geometric Structures of New Materials on Parallel Computers

John H. Weare, Ryoichi Kawai, Beth Ong, 1998 .

Parallel Implementation of the Projector Augmented Plane Wave Method for Charged Systems

Eric J. Bylaska, Marat Valiev, John H. Weare, 2002 .

Software abstractions and computational issues in parallel structured adaptive mesh methods for electronic structure calculations

Scott B. Baden, John H. Weare, Scott R. Kohn, 1997 .

Parallel Adaptive Mesh Refinement for Electronic Structure Calculations

Scott B. Baden, John H. Weare, Scott R. Kohn, 1996, PPSC.

Parallel implementation of γ‐point pseudopotential plane‐wave DFT with exact exchange

Scott B. Baden, Eric J. Bylaska, John H. Weare, 2011, J. Comput. Chem..

Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second

Scott B. Baden, Eric J. Bylaska, John H. Weare, 2009 .

First Principles Estimation of Geochemically Important Transition Metal Oxide Properties

Eric J. Bylaska, John H. Weare, E. Bylaska, 2016 .

The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the NaKCaMgClSO4H2O system at temperatures below 25°C

John H. Weare, N. Møller, J. Weare, 1990 .

Models of mineral solubility in concentrated brines with application to field observations

John H. Weare, J. Weare, 1987 .

An equation of state for the CH4-CO2-H2O system: II. Mixtures from 50 to 1000°C and 0 to 1000 bar

John H. Weare, Zhenhao Duan, Nancy Moller, 1992 .

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.

Eric J. Bylaska, John H. Weare, Jonathan Weare, 2013, The Journal of chemical physics.

The prediction of mineral solubilities in natural waters: the NaKMgCaClSO4H2O system from zero to high concentration at 25° C

John H. Weare, J. Weare, Charles E. Harvie, 1980 .

DEVELOPMENT OF BOND-LENGTH ALTERNATION IN VERY LARGE CARBON RINGS : LDA PSEUDOPOTENTIAL RESULTS

Eric J. Bylaska, John H. Weare, Ryoichi Kawai, 1998 .

A general equation of state for supercritical fluid mixtures and molecular dynamics simulation of mixture PVTX properties

John H. Weare, Zhenhao Duan, Zhenhao Duan, 1996 .

Mineral equilibria in a six-component seawater system, Na-K-Mg-Ca-SO4-Cl-H2O, at 25°C

John H. Weare, J. Weare, Charles E. Harvie, 1980 .

LDA Predictions of C20 Isomerizations: Neutral and Charged Species

Eric J. Bylaska, John H. Weare, Peter R. Taylor, 1996 .

Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations.

Marat Valiev, John H. Weare, Joseph A. Adams, 2007 .

Geochemistry of a Modern Marine Evaporite: Bocana De Virrila, Peru

John H. Weare, Susan L. Brantley, Nancy Moller, 1984 .

Calculation of multicomponent ionic diffusion from zero to high concentration: I. The system Na-K-Ca-Mg-Cl-SO4-H2O at 25°C

John H. Weare, J. Weare, A. Felmy, 1991 .

Calculation of multicomponent ionic diffusion from zero to high concentration: II. Inclusion of associated ion species

John H. Weare, J. Weare, A. Felmy, 1991 .

Computer Modeling for Geothermal Systems: Predicting Carbonate and Silica Scale Formation, CO2 Breakout and H2S Exchange

John H. Weare, Jerry P. Greenberg, J. Weare, 1998 .

Molecular dynamics simulation of PVT properties of geological fluids and a general equation of state of nonpolar and weakly polar gases up to 2000 K and 20,000 bar

John H. Weare, Zhenhao Duan, Zhenhao Duan, 1992 .

The prediction of methane solubility in natural waters to high ionic strength from 0 to 250°C and from 0 to 1600 bar

John H. Weare, Jerry P. Greenberg, Zhenhao Duan, 1992 .

An equation of state for the CH4-CO2-H2O system: I. Pure systems from 0 to 1000°C and 0 to 8000 bar

John H. Weare, Zhenhao Duan, Zhenhao Duan, 1992 .

The prediction of borate mineral equilibria in natural waters: Application to Searles Lake, California

John H. Weare, J. Weare, A. Felmy, 1986 .