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John H. Weare

Affiliations:

University of California, San Diego, La Jolla, CA

Area:

Computational and Theoretical chemistry

Website:

http://www-chem.ucsd.edu/faculty/profiles/weare_john_h.html

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Mean distance: 8.86

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Parents

Robert G. Parr	grad student	1968	Johns Hopkins
(Investigation of: vibrational energy exchange, zero-differential-overlap theory of molecular structure, and atomic orbital approximations)

Children

Andrew R. Felmy	grad student
Wasut Pornpatcharapong	grad student		UCSD
Hannes Jónsson	grad student	1985	UCSD
Eric Jon Bylaska	grad student	1991-1998	UCSD, Chemistry
Stuart A. Bogatko	grad student	2008	UCSD
Zhenhao Duan	post-doc		UCSD

Collaborators

BETA: Related publications

Publications

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Aprà E, Bylaska EJ, de Jong WA, et al. (2020) NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102
Harmon KJ, Chen Y, Bylaska EJ, et al. (2018) Insights on the Alumina–Water Interface Structure by Direct Comparison of Density Functional Simulations with X-ray Reflectivity The Journal of Physical Chemistry C. 122: 26934-26944
Chen Y, Bylaska EJ, Weare JH. (2017) Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations. Geochemical Transactions. 18: 3
Pirojsirikul T, Götz AW, Weare J, et al. (2017) Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution. Journal of Computational Chemistry
Bylaska EJ, Weare JQ, Weare JH. (2013) Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations. The Journal of Chemical Physics. 139: 074114
Bogatko S, Cauët E, Bylaska E, et al. (2013) The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 3047-60
Bogatko S, Cauët E, Bylaska E, et al. (2013) The aqueous Ca2+ system, in comparison with Zn2+, Fe3 +, and Al3 +: An ab initio molecular dynamics study Chemistry - a European Journal. 19: 3047-3060
Fulton JL, Bylaska EJ, Bogatko S, et al. (2012) Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions. The Journal of Physical Chemistry Letters. 3: 2588-93
Cauët E, Bogatko SA, Bylaska EJ, et al. (2012) Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics. Inorganic Chemistry. 51: 10856-69
Fulton JL, Bylaska EJ, Bogatko S, et al. (2012) Near-quantitative agreement of model-free DFT-MD predictions with XAFS observations of the hydration structure of highly charged transition-metal ions Journal of Physical Chemistry Letters. 3: 2588-2593

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