Year |
Citation |
Score |
2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Weare JH, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.757 |
|
2018 |
Harmon KJ, Chen Y, Bylaska EJ, Catalano JG, Bedzyk MJ, Weare JH, Fenter P. 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. DOI: 10.1021/Acs.Jpcc.8B08522 |
0.65 |
|
2017 |
Chen Y, Bylaska EJ, Weare JH. 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. PMID 29086806 DOI: 10.1186/S12932-017-0040-5 |
0.636 |
|
2017 |
Pirojsirikul T, Götz AW, Weare J, Walker RC, Kowalski K, Valiev M. 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. PMID 28470855 DOI: 10.1002/Jcc.24804 |
0.34 |
|
2013 |
Bylaska EJ, Weare JQ, Weare JH. 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. PMID 23968079 DOI: 10.1063/1.4818328 |
0.598 |
|
2013 |
Bogatko S, Cauët E, Bylaska E, Schenter G, Fulton J, Weare J. 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. PMID 23315704 DOI: 10.1002/chem.201202821 |
0.788 |
|
2013 |
Bogatko S, Cauët E, Bylaska E, Schenter G, Fulton J, Weare J. The aqueous Ca2+ system, in comparison with Zn2+, Fe3 +, and Al3 +: An ab initio molecular dynamics study Chemistry - a European Journal. 19: 3047-3060. DOI: 10.1002/Chem.201202821 |
0.787 |
|
2012 |
Fulton JL, Bylaska EJ, Bogatko S, Balasubramanian M, Cauët E, Schenter GK, Weare JH. 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. PMID 26295879 DOI: 10.1021/Jz3008497 |
0.793 |
|
2012 |
Cauët E, Bogatko SA, Bylaska EJ, Weare JH. Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics. Inorganic Chemistry. 51: 10856-69. PMID 23035987 DOI: 10.1021/Ic301346K |
0.774 |
|
2012 |
Fulton JL, Bylaska EJ, Bogatko S, Balasubramanian M, Cauët E, Schenter GK, Weare JH. 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. DOI: 10.1021/jz3008497 |
0.774 |
|
2012 |
Kerisit S, Weare JH, Felmy AR. Structure and dynamics of forsterite-scCO 2/H 2O interfaces as a function of water content Geochimica Et Cosmochimica Acta. 84: 137-151. DOI: 10.1016/J.Gca.2012.01.038 |
0.59 |
|
2011 |
Bylaska EJ, Tsemekhman K, Baden SB, Weare JH, Jonsson H. Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchange. Journal of Computational Chemistry. 32: 54-69. PMID 20607748 DOI: 10.1002/Jcc.21598 |
0.69 |
|
2010 |
Cauët E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ. 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. The Journal of Chemical Physics. 132: 194502. PMID 20499974 DOI: 10.1063/1.3421542 |
0.794 |
|
2010 |
Cauët E, Valiev M, Weare JH. Vertical ionization potentials of nucleobases in a fully solvated DNA environment. The Journal of Physical Chemistry. B. 114: 5886-94. PMID 20394358 DOI: 10.1021/Jp9120723 |
0.33 |
|
2010 |
Bogatko SA, Bylaska EJ, Weare JH. First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions. The Journal of Physical Chemistry. A. 114: 2189-200. PMID 20078102 DOI: 10.1021/Jp904967N |
0.781 |
|
2010 |
BYLASKA EJ, TAYLOR PR, KAWAI R, WEARE JH. ChemInform Abstract: LDA Predictions of C20 Isomerizations: Neutral and Charged Species Cheminform. 27: no-no. DOI: 10.1002/chin.199633027 |
0.54 |
|
2009 |
Bylaska EJ, Holst M, Weare JH. Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory. Journal of Chemical Theory and Computation. 5: 937-48. PMID 26609603 DOI: 10.1021/Ct800350J |
0.616 |
|
2009 |
Elsässer B, Valiev M, Weare JH. A dianionic phosphorane intermediate and transition states in an associative A(N)+D(N) mechanism for the ribonucleaseA hydrolysis reaction. Journal of the American Chemical Society. 131: 3869-71. PMID 19245210 DOI: 10.1021/Ja807940Y |
0.319 |
|
2009 |
Bylaska EJ, Glass K, Baxter D, Baden SB, Weare JH. Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second Journal of Physics: Conference Series. 180. DOI: 10.1088/1742-6596/180/1/012028 |
0.558 |
|
2009 |
Bylaska EJ, Holst M, Weare JH. Adaptive finite element method for solving the exact kohn-sham equation of density functional theory Journal of Chemical Theory and Computation. 5: 937-948. DOI: 10.1021/ct800350j |
0.531 |
|
2009 |
Weare JH, Parr RG. Remark on the analytical form of Isorbitals in atoms and molecules International Journal of Quantum Chemistry. 1: 163-165. DOI: 10.1002/Qua.560010617 |
0.445 |
|
2008 |
Li M, Duan Z, Zhang Z, Zhang C, Weare J. The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: A case study of CaCl2 (aq) aqueous solutions Molecular Physics. 106: 2685-2697. DOI: 10.1080/00268970802634981 |
0.714 |
|
2007 |
Valiev M, Yang J, Adams JA, Taylor SS, Weare JH. Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations. The Journal of Physical Chemistry. B. 111: 13455-64. PMID 17983217 DOI: 10.1021/Jp074853Q |
0.334 |
|
2007 |
Bylaska EJ, Valiev M, Rustad JR, Weare JH. Structure and dynamics of the hydration shells of the Al3+ ion. The Journal of Chemical Physics. 126: 104505. PMID 17362073 DOI: 10.1063/1.2566868 |
0.657 |
|
2006 |
Duan Z, Moller N, Weare JH. A high temperature equation of state for the H2O-CaCl2 and H2O-MgCl2 systems Geochimica Et Cosmochimica Acta. 70: 3765-3777. DOI: 10.1016/J.Gca.2006.05.007 |
0.694 |
|
2004 |
Duan Z, Møller N, Weare JH. Gibbs ensemble simulations of vapor/liquid equilibrium using the flexible RWK2 water potential Journal of Physical Chemistry B. 108: 20303-20309. DOI: 10.1021/Jp031338T |
0.687 |
|
2003 |
Valiev M, Kawai R, Adams JA, Weare JH. The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculations. Journal of the American Chemical Society. 125: 9926-7. PMID 12914447 DOI: 10.1021/Ja029618U |
0.338 |
|
2003 |
Valiev M, Bylaska EJ, Weare JH. Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method Journal of Chemical Physics. 119: 5955-5964. DOI: 10.1063/1.1602694 |
0.628 |
|
2003 |
Duan Z, Møller N, Weare JH. Equations of state for the NaCl-H2O-CH4 system and the NaCl-H2O-CO2-CH4 system: Phase equilibria and volumetric properties above 573 K Geochimica Et Cosmochimica Acta. 67: 671-680. DOI: 10.1016/S0016-7037(02)01226-7 |
0.658 |
|
2002 |
Bylaska EJ, Valiev M, Kawai R, Weare JH. Parallel implementation of the projector augmented plane wave method for charged systems Computer Physics Communications. 143: 11-28. DOI: 10.1016/S0010-4655(01)00413-1 |
0.593 |
|
2000 |
Bylaska EJ, Kawai R, Weare JH. From small to large behavior: the transition from the aromatic to the Peierls regime in carbon rings Journal of Chemical Physics. 113: 6096-6106. DOI: 10.1063/1.1308556 |
0.579 |
|
2000 |
Duan Z, Møller N, Weare JH. 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 Geochimica Et Cosmochimica Acta. 64: 1069-1075. DOI: 10.1016/S0016-7037(99)00368-3 |
0.675 |
|
2000 |
Lubin MI, Bylaska EJ, Weare JH. Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters 2000 International Conference On Modeling and Simulation of Microsystems - Msm 2000. 91-94. DOI: 10.1016/S0009-2614(00)00434-6 |
0.634 |
|
1999 |
Valiev M, Weare JH. The projector-augmented plane wave method applied to molecular bonding Journal of Physical Chemistry A. 103: 10588-10601. DOI: 10.1021/Jp9929770 |
0.303 |
|
1998 |
Bylaska EJ, Weare JH, Kawai R. Development of bond-length alternation in very large carbon rings: LDA pseudopotential results Physical Review B - Condensed Matter and Materials Physics. 58: R7488-R7491. DOI: 10.1103/Physrevb.58.R7488 |
0.564 |
|
1998 |
Bylaska EJ, Weare JH, Kawai R. Development of bond-length alternation in very large carbon rings: LDA pseudopotential results Physical Review B. 58: R7488-R7491. DOI: 10.1103/PhysRevB.58.R7488 |
0.523 |
|
1998 |
Møller N, Greenberg JP, Weare JH. Computer Modeling for Geothermal Systems: Predicting Carbonate and Silica Scale Formation, CO2 Breakout and H2S Exchange Transport in Porous Media. 33: 173-204. DOI: 10.1023/A:1006501927827 |
0.331 |
|
1996 |
Bylaska EJ, Taylor PR, Kawai R, Weare JH. LDA Predictions of C20Isomerizations: Neutral and Charged Species The Journal of Physical Chemistry. 100: 6966-6972. DOI: 10.1021/jp9528323 |
0.537 |
|
1996 |
Bylaska EJ, Taylor PR, Kawai R, Weare JH. LDA predictions of C20 isomerizations: Neutral and charged species Journal of Physical Chemistry. 100: 6966-6972. DOI: 10.1021/Jp9528323 |
0.627 |
|
1996 |
Duan Z, Møller N, DeRocher T, Weare JH. Prediction of boiling, scaling and formation conditions in geothermal reservoirs using computer programs tequil and geofluids Geothermics. 25: 663-678. DOI: 10.1016/S0375-6505(96)00027-2 |
0.659 |
|
1996 |
Duan Z, MØller N, Weare JH. A general equation of state for supercritical fluid mixtures and molecular dynamics simulation of mixture PVTX properties Geochimica Et Cosmochimica Acta. 60: 1209-1216. DOI: 10.1016/0016-7037(96)00004-X |
0.676 |
|
1996 |
Duan Z, Møller N, Weare JH. Prediction of the solubility of H2S in NaCl aqueous solution: An equation of state approach Chemical Geology. 130: 15-20. DOI: 10.1016/0009-2541(95)00181-6 |
0.669 |
|
1996 |
Duan Z, Møller N, Weare JH. Prediction of the solubility of H2S in NaCl aqueous solution: an equation of state approach Chemical Geology. 130: 15-20. DOI: 10.1016/0009-2541(95)00181-6 |
0.61 |
|
1996 |
Duan Z, Møller N, Weare JH. Equation of state for the NH3-H2O system Journal of Solution Chemistry. 25: 43-50. DOI: 10.1007/Bf00972757 |
0.676 |
|
1996 |
Duan Z, M�ller N, Weare JH. Equation of state for the NH3?H2O system Journal of Solution Chemistry. 25: 43-50. DOI: 10.1007/BF00972757 |
0.59 |
|
1995 |
Duan Z, Møller N, Weare JH. Equation of state for the NaClH2OCO2 system: prediction of phase equilibria and volumetric properties Geochimica Et Cosmochimica Acta. 59: 2869-2882. DOI: 10.1016/0016-7037(95)00182-4 |
0.665 |
|
1995 |
Duan Z, Møller N, Weare JH. 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 Geochimica Et Cosmochimica Acta. 59: 2639. DOI: 10.1016/0016-7037(95)00157-3 |
0.63 |
|
1995 |
Taylor PR, Bylaska E, Weare JH, Kawai R. C20: fullerene, bowl or ring? New results from coupled-cluster calculations Chemical Physics Letters. 235: 558-563. DOI: 10.1016/0009-2614(95)00161-V |
0.609 |
|
1994 |
Kawai R, Tombrello JF, Weare JH. Li5 as a pseudorotating planar cluster. Physical Review. A. 49: 4236-4239. PMID 9910727 DOI: 10.1103/Physreva.49.4236 |
0.31 |
|
1992 |
Duan Z, Møller N, Weare JH. An equation of state for the CH4-CO2-H2O system: II. Mixtures from 50 to 1000°C and 0 to 1000 bar Geochimica Et Cosmochimica Acta. 56: 2619-2631. DOI: 10.1016/0016-7037(92)90348-M |
0.675 |
|
1992 |
Duan Z, Møller N, Weare JH. An equation of state for the CH4-CO2-H2O system: I. Pure systems from 0 to 1000°C and 0 to 8000 bar Geochimica Et Cosmochimica Acta. 56: 2605-2617. DOI: 10.1016/0016-7037(92)90347-L |
0.658 |
|
1992 |
Duan Z, Møller N, Greenberg J, Weare JH. The prediction of methane solubility in natural waters to high ionic strength from 0 to 250°C and from 0 to 1600 bar Geochimica Et Cosmochimica Acta. 56: 1451-1460. DOI: 10.1016/0016-7037(92)90215-5 |
0.68 |
|
1992 |
Duan Z, Møller N, Weare JH. 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 Geochimica Et Cosmochimica Acta. 56: 3839-3845. DOI: 10.1016/0016-7037(92)90175-I |
0.656 |
|
1992 |
Kawai R, Weare JH. Anomalous stability of B+ 13 clusters Chemical Physics Letters. 191: 311-314. DOI: 10.1016/0009-2614(92)85306-U |
0.309 |
|
1991 |
Kawai R, Weare JH. Instability of the B12 icosahedral cluster: Rearrangement to a lower energy structure The Journal of Chemical Physics. 95: 1151-1159. DOI: 10.1063/1.461145 |
0.313 |
|
1991 |
Felmy AR, Weare JH. Calculation of multicomponent ionic diffusion from zero to high concentration: II. Inclusion of associated ion species Geochimica Et Cosmochimica Acta. 55: 133-144. DOI: 10.1016/0016-7037(91)90406-U |
0.588 |
|
1991 |
Felmy AR, Weare JH. Calculation of multicomponent ionic diffusion from zero to high concentration: I. The system Na-K-Ca-Mg-Cl-SO4-H2O at 25°C Geochimica Et Cosmochimica Acta. 55: 113-131. DOI: 10.1016/0016-7037(91)90405-T |
0.574 |
|
1990 |
Spencer RJ, Møller N, Weare JH. The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the NaKCaMgClSO4H2O system at temperatures below 25°C Geochimica Et Cosmochimica Acta. 54: 575-590. DOI: 10.1016/0016-7037(90)90354-N |
0.34 |
|
1989 |
Simon JD, Miller DR, Crowell JE, Weare JH. Material applications of the far-infrared free-electron laser Journal of the Optical Society of America B. 6: 1035. DOI: 10.1364/Josab.6.001035 |
0.307 |
|
1989 |
Garzón IL, Long XP, Kawai R, Weare JH. Structural and dynamical properties of van der Waals clusters with impurities Chemical Physics Letters. 158: 525-530. DOI: 10.1016/0009-2614(89)87383-X |
0.318 |
|
1987 |
Jónsson H, Weare JH. He atom scattering from the graphite (0001) surface: Diffraction peaks, resonance splittings, and isolated resonances The Journal of Chemical Physics. 86: 3711-3719. DOI: 10.1063/1.451973 |
0.504 |
|
1987 |
Jónsson H, Weare JH. He atom scattering from the graphite (0001) surface: Diffraction peaks, resonance splittings, and isolated resonances The Journal of Chemical Physics. 86: 3711-3719. DOI: 10.1063/1.451973 |
0.406 |
|
1987 |
Jónsson H, Weare JH. Low energy He atom scattering from Ag(110) and Ag(111): Is there an effective two-body potential? Surface Science. 181: 495-508. DOI: 10.1016/0167-2584(87)90380-X |
0.494 |
|
1987 |
Jónsson H, Weare JH, Ellis TH, Scoles G. Hydrogen atom scattering from physisorbed overlayers. II. A different kind of resonance crossing Surface Science. 180: 353-370. DOI: 10.1016/0039-6028(87)90214-7 |
0.516 |
|
1987 |
Jónsson H, Weare JH, Ellis TH, Scoles G. Hydrogen atom scattering from physisorbed overlayers Surface Science. 180: 353-370. DOI: 10.1016/0039-6028(85)90011-1 |
0.487 |
|
1986 |
Jónsson H, Weare JH. Many-body corrections to the intermolecular interaction probed with atom-surface scattering. Physical Review Letters. 57: 412-415. PMID 10034053 DOI: 10.1103/Physrevlett.57.412 |
0.489 |
|
1986 |
Møller N, Weare JH. Prediction of brine process chemistry from theoretical models Fluid Phase Equilibria. 30: 229-235. DOI: 10.1016/0378-3812(86)80057-7 |
0.358 |
|
1986 |
Felmy AR, Weare JH. The prediction of borate mineral equilibria in natural waters: Application to Searles Lake, California Geochimica Et Cosmochimica Acta. 50: 2771-2783. DOI: 10.1016/0016-7037(86)90226-7 |
0.611 |
|
1985 |
Jónsson H, Weare JH. Elastic scattering of light atoms from physisorbed overlayers: What are the non-additive many-body corrections? Faraday Discussions of the Chemical Society. 80: 29-45. DOI: 10.1039/Dc9858000029 |
0.538 |
|
1985 |
Ellis T, Scoles G, Valbusa U, Jónsson H, Weare J. Hydrogen atom scattering from physisorbed overlayers I. Diffraction Surface Science Letters. 155: A272. DOI: 10.1016/0167-2584(85)91044-8 |
0.426 |
|
1985 |
Ellis TH, Scoles G, Valbusa U, Jónsson H, Weare JH. Hydrogen atom scattering from physisorbed overlayers. I. Diffraction Surface Science. 155: 499-534. DOI: 10.1016/0167-2584(85)91044-8 |
0.538 |
|
1985 |
Engel T, Weare JH. A neon scattering study of the structure of the reconstructed Au(110) surface Surface Science. 164: 403-416. DOI: 10.1016/0167-2584(85)90595-X |
0.325 |
|
1984 |
Jónsson H, Weare JH, Levi AC. Structure and molecular properties of adsorbates at low coverage: Light-atom scattering from adsorbed Xe and CO Physical Review B. 30: 2241-2244. DOI: 10.1103/Physrevb.30.2241 |
0.507 |
|
1984 |
Jónsson H, Weare JH, Levi AC. Light atom scattering from adsorbates at low coverage Surface Science. 148: 126-138. DOI: 10.1016/0039-6028(84)90037-2 |
0.51 |
|
1984 |
Harvie CE, Møller N, Weare JH. 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 Geochimica Et Cosmochimica Acta. 48: 723-751. DOI: 10.1016/0016-7037(84)90098-X |
0.343 |
|
1982 |
Wolfe-Brannon K, Weare JH. A convergent perturbative solution to the attractive corrugated hard wall model of atom-surface scattering The Journal of Chemical Physics. 77: 548-552. DOI: 10.1063/1.443591 |
0.323 |
|
1980 |
Wolfe KL, Weare JH. Evidence of inelasticity in He-graphite (0001) scattering Surface Science. 94: 581-592. DOI: 10.1016/0039-6028(80)90028-X |
0.313 |
|
1980 |
Harvie CE, Weare JH. The prediction of mineral solubilities in natural waters: the NaKMgCaClSO4H2O system from zero to high concentration at 25° C Geochimica Et Cosmochimica Acta. 44: 981-997. DOI: 10.1016/0016-7037(80)90287-2 |
0.381 |
|
1980 |
Harvie C, Weare JH, O'keefe M. Permeation of hydrogen through platinum: A re-evaluation of the data of Chou et al Geochimica Et Cosmochimica Acta. 44: 899-900. DOI: 10.1016/0016-7037(80)90271-9 |
0.318 |
|
1978 |
Lert PW, Weare JH. Static semiclassical response of a bounded electron gas. II. The finite barrier model The Journal of Chemical Physics. 68: 5010-5019. DOI: 10.1063/1.435616 |
0.316 |
|
1977 |
Wolfe KL, Malik DJ, Weare JH. Applications of perturbation theory to atom-surface diffraction The Journal of Chemical Physics. 67: 1031-1041. DOI: 10.1063/1.434980 |
0.33 |
|
1977 |
Stuebing EW, Weare JH, Parr RG. Discontinuous approximate molecular electronic wave-functions International Journal of Quantum Chemistry. 11: 81-102. DOI: 10.1002/Qua.560110108 |
0.502 |
|
1974 |
Weare JH. Helium scattering from solid surfaces The Journal of Chemical Physics. 61: 2900-2910. DOI: 10.1063/1.1682431 |
0.326 |
|
1971 |
Weber TA, Weare JH, Parr RG. Extensions of the Hulthén Orbital Concept Journal of Chemical Physics. 54: 1865-1871. DOI: 10.1063/1.1675108 |
0.495 |
|
1969 |
Weare JH, Weber TA, Parr RG. HULTHEN APPROXIMATIONS TO 1s AND 2p ORBITALS OF ATOMS. Journal of Chemical Physics. 50: 4393-4401. DOI: 10.1063/1.1670909 |
0.505 |
|
1966 |
Parr RG, Weare JH. Hulthén Orbital and Hulthén Correlation Factor for the Ground State of Heliumlike Systems Progress of Theoretical Physics. 36: 854-855. DOI: 10.1143/Ptp.36.854 |
0.425 |
|
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