Publications by authors named "John Weare"

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Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.
Teerapong Pirojsirikul, Andreas W Götz, John Weare, Ross C Walker, Karol Kowalski

J Comput Chem· July 2017

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Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations.
Ying Chen, Eric J Bylaska, John H Weare

Geochem Trans· March 2017

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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.
Brigitta Elsässer, Gregor Fels, John H Weare

J Am Chem Soc· January 2014

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Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.
Eric J Bylaska, Jonathan Q Weare, John H Weare

J Chem Phys· August 2013

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The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study.
Stuart Bogatko, Emilie Cauët, Eric Bylaska, Gregory Schenter, John Fulton, John Weare

Chemistry· February 2013

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Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics.
Emilie Cauët, Stuart A Bogatko, Eric J Bylaska, John H Weare

Inorg Chem· October 2012

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Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions.
John L Fulton, Eric J Bylaska, Stuart Bogatko, Mahalingam Balasubramanian, Emilie Cauët, John H Weare

J Phys Chem Lett· September 2012

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Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchange.
Eric J Bylaska, Kiril Tsemekhman, Scott B Baden, John H Weare, Hannes Jonsson

J Comput Chem· January 2011

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Vertical ionization potentials of nucleobases in a fully solvated DNA environment.
Emilie Cauët, Marat Valiev, John H Weare

J Phys Chem B· May 2010

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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.
Emilie Cauët, Stuart Bogatko, John H Weare, John L Fulton, Gregory K Schenter

J Chem Phys· May 2010

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First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions.
Stuart A Bogatko, Eric J Bylaska, John H Weare

J Phys Chem A· February 2010

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Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory.
Eric J Bylaska, Michael Holst, John H Weare

J Chem Theory Comput· April 2009

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A dianionic phosphorane intermediate and transition states in an associative A(N)+D(N) mechanism for the ribonucleaseA hydrolysis reaction.
Brigitta Elsässer, Marat Valiev, John H Weare

J Am Chem Soc· March 2009

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Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations.
Marat Valiev, Jie Yang, Joseph A Adams, Susan S Taylor, John H Weare

J Phys Chem B· November 2007

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Structure and dynamics of the hydration shells of the Al3+ ion.
Eric J Bylaska, Marat Valiev, James R Rustad, John H Weare

J Chem Phys· March 2007

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The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculations.
Marat Valiev, R Kawai, Joseph A Adams, John H Weare

J Am Chem Soc· August 2003

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