J. Weare

发表

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 .

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 .

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.

A chemical equilibrium algorithm for highly non-ideal multiphase systems: Free energy minimization

J. Weare, J. Greenberg, Charles E. Harvie, 1987 .

The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculations.

M. Valiev, J. Adams, J. Weare, 2003, Journal of the American Chemical Society.

The prediction of mineral solubilities in natural waters: The Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25°C

N. Møller, J. Weare, Charles E. Harvie, 1984 .

Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method

E. Bylaska, M. Valiev, J. Weare, 2003 .

Equation of state for the NH3−H2O system

Zhenhao Duan, N. Møller, J. Weare, 1996 .

The Development and Application of Aqueous Thermodynamic Models: The Specific Ion‐Interaction Approach

J. Weare, A. Felmy, 2015 .

THERMODYNAMIC MODEL FOR PREDICTING INTERACTIONS OF GEOTHERMAL BRINES WITH HYDROTHERMAL ALUMINUM SILICATE MINERALS

C. Christov, N. Møller, J. Weare, 2007 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

Diffusion metasomatism and mineral reaction zones; general principles and application to feldspar alteration

J. Weare, H. Eugster, J. R. Stephens, 1976 .

Investigation on the reaction mechanism of ribonuclease enzymes

M. Valiev, J. Weare, Brigitta Elsässer, 2009 .

Computational Studies in Molecular Geochemistry and Biogeochemistry

T. Straatsma, J. W. Halley, G. Voth, 2006 .

Enhanced Geothermal Systems Research and Development: Models of Subsurface Chemical Processes Affecting Fluid Flow

N. Møller, J. Weare, 2008 .

MODELS OF SUBSURFACE ROCK-WATER PROCESSES AFFECTING FLUID FLOW

C. Christov, N. Møller, J. Weare, 2005 .

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

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

Quantum mechanical calculations related to ionization and charge transfer in DNA

M. Valiev, J. Weare, E. Cauët, 2012 .

Mineral equilibria in the six-component seawater system, Na-K-Mg-Ca-SO4-Cl-H2O at 25°C. II: Compositions of the saturated solutions

J. Weare, Charles E. Harvie, H. Eugster, 1982 .

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

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

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 .

Permeation of hydrogen through platinum: A re-evaluation of the data of Chou et al

J. Weare, Charles E. Harvie, Michael P. O'keefe, 1980 .

The Aqueous Ca 2+ System, in Comparison with Zn 2+ , Fe 3 + , and Al 3 + : An Ab Initio Molecular Dynamics Study

E. Bylaska, G. Schenter, J. Fulton, 2013 .

The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study.

E. Bylaska, G. Schenter, J. Fulton, 2013, Chemistry.

The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl2 (aq) aqueous solutions

Zhenhao Duan, J. Weare, Zhigang Zhang, 2008 .

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 .

Equation of state for the NaClH2OCO2 system: prediction of phase equilibria and volumetric properties

Zhenhao Duan, N. Møller, J. Weare, 1995 .

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 .

QM/MM simulation (B3LYP) of the RNase A cleavage-transesterification reaction supports a triester A(N) + D(N) associative mechanism with an O2' H internal proton transfer.

Gregor Fels, Brigitta Elsässer, J. Weare, 2014, Journal of the American Chemical Society.

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 .

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 .

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 .

Chemical models for optimizing geothermal energy production

N. Moller, Zhenhao Duan, Jerry P. Greenberg, 1996 .

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 .

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

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

Development of models for use in the assessment of waste repository performance. Annual progress report, 1 November 1988--30 September 1989

J. H. Weare, A. G. Dickson, J. Weare, 1989 .

Prediction of boiling, scaling and formation conditions in geothermal reservoirs using computer programs tequil and geofluids

Zhenhao Duan, N. Møller, J. Weare, 1996 .

Equations of state for the NaCl-H2O-CH4 system and the NaCl-H2O-CO2-CH4 system: Phase equilibria and volumetric properties above 573 k

Zhenhao Duan, N. Møller, J. Weare, 2003 .

Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics.

E. Bylaska, J. Weare, E. Cauët, 2012, Inorganic chemistry.

Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.

E. Bylaska, G. Schenter, J. Fulton, 2010, The Journal of chemical physics.

from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations

E. Bylaska, G. Schenter, J. Fulton, 2010 .

Structure and dynamics of the hydration shells of the Al3+ ion.

E. Bylaska, M. Valiev, J. Rustad, 2007, The Journal of chemical physics.

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Vertical ionization potentials of nucleobases in a fully solvated DNA environment.

M. Valiev, J. Weare, E. Cauët, 2010, The journal of physical chemistry. B.

Accurate prediction of the thermodynamic properties of fluids in the system H2O–CO2–CH4–N2 up to 2000 K and 100 kbar from a corresponding states/one fluid equation of state

Zhenhao Duan, N. Møller, J. Weare, 2000 .

Diffusion of hydrogen through platinum membranes at high pressures and temperatures

P. H. Berens, J. Weare, I. Chou, 1978 .

Prediction of the solubility of H2S in NaCl aqueous solution: an equation of state approach

Zhenhao Duan, N. Møller, J. Weare, 1996 .

Theoretical Analysis of Bound-State Resonance Data in He-LiF Scattering

J. Weare, Charles E. Harvie, 1978 .

A high temperature equation of state for the H2O-CaCl2 and H2O-MgCl2 systems

Zhenhao Duan, N. Møller, J. Weare, 2006 .

and H 2 O-MgCl 2 systems

Zhenhao Duan, N. Møller, J. Weare, 2006 .

A high temperature equation of state for the H 2 O-CaCl 2 and H 2 O-MgCl 2 systems

Zhenhao Duan, N. Møller, J. Weare, 2006 .

GPCRDB: information system for G protein-coupled receptors

Øyvind Edvardsen, Gert Vriend, Fabien Campagne, 2010, Nucleic Acids Res..

Structure and dynamics of forsterite–scCO2/H2O interfaces as a function of water content

S. Kerisit, J. Weare, A. Felmy, 2012 .

GPCRdb: an information system for G protein-coupled receptors

David E. Gloriam, A Bairoch, F Campagne, 2015, Nucleic Acids Res..

MODELING TECHNOLOGY FOR INCREASING GEOTHERMAL ENERGY PRODUCTIVITY

Zhenhao Duan, N. Møller, J. Weare, 2000 .

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

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

THERMODYNAMIC MODELS OF ALUMINUM SILICATE MINERAL SOLUBILITY FOR APPLICATION TO ENHANCED GEOTHERMAL SYSTEMS

Nancy Moller, C. Christov, N. Møller, 2006 .

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

John H. Weare, J. Weare, 1987 .

Prediction of brine process chemistry from theoretical models

N. Møller, J. Weare, 1986 .

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..

Reply to comment by J. J. Carroll on "The prediction of methane solubility in natural waters to high ionic strength from 0 to 250°C and from 0 to 1600 bar"

Zhenhao Duan, J. Weare, 1992 .

First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions.

E. Bylaska, J. Weare, S. Bogatko, 2010, The journal of physical chemistry. A.

From small to large behavior: The transition from the aromatic to the Peierls regime in carbon rings

E. Bylaska, J. Weare, R. Kawai, 2000 .

First Principles Estimation of Geochemically Important Transition Metal Oxide Properties

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

A dianionic phosphorane intermediate and transition states in an associative A(N)+D(N) mechanism for the ribonucleaseA hydrolysis reaction.

Marat Valiev, Brigitta Elsässer, M. Valiev, 2009, Journal of the American Chemical Society.

Insights on the Alumina–Water Interface Structure by Direct Comparison of Density Functional Simulations with X-ray Reflectivity

E. Bylaska, J. Catalano, M. Bedzyk, 2018, The Journal of Physical Chemistry C.

Instability of the B12 icosahedral cluster: Rearrangement to a lower energy structure

J. Weare, R. Kawai, 1991 .

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

E. Bylaska, Ying Chen, J. Weare, 2017, Geochemical Transactions.

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 .

Combined quantum‐mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution

Andreas W. Götz, Ross C. Walker, Marat Valiev, 2017, J. Comput. Chem..

GPCRDB : information system for G protein-coupled receptors

A. Bairoch, G. Vriend, M. Beukers, 2019 .

GPCRDB: an information system for G protein-coupled receptors

A. Bairoch, G. Vriend, M. Beukers, 1998, Nucleic Acids Res..

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

Marat Valiev, Susan S. Taylor, M. Valiev, 2007, The journal of physical chemistry. B.

LDA Predictions of C20 Isomerizations: Neutral and Charged Species

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

Comment on “Measurement of the PVT properties of water to 25 kbars and 1600°C from synthentic fluid inclusions in corundum” by J. P. Brodholt and B. J. Wood

Zhenhao Duan, N. Møller, J. Weare, 1995 .

Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters

E. Bylaska, J. Weare, J. Weare, 1999, cond-mat/9905197.

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 .

Geothermal Technologies Program: Direct Use

J. Weare, Buried Treasure, 2004 .

Anomalous stability of B+13 clusters

J. Weare, R. Kawai, 1992 .