Edward N. Brothers
Edward N. Brothers
E-mailová adresa ověřena na: qatar.tamu.edu
Accurate solid-state band gaps via screened hybrid electronic structure calculations
EN Brothers, AF Izmaylov, JO Normand, V Barone, GE Scuseria
The Journal of chemical physics 129 (1), 011102, 2008
Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-β-lactamase CcrA from Bacteroides fragilis
H Park, EN Brothers, KM Merz
Journal of the American Chemical Society 127 (12), 4232-4241, 2005
ZIF-67 framework: a promising new candidate for propylene/propane separation. experimental data and molecular simulations
P Krokidas, M Castier, S Moncho, DN Sredojevic, EN Brothers, HT Kwon, ...
The Journal of Physical Chemistry C 120 (15), 8116-8124, 2016
Molecular simulation studies of the diffusion of methane, ethane, propane, and propylene in ZIF-8
P Krokidas, M Castier, S Moncho, E Brothers, IG Economou
The Journal of Physical Chemistry C 119 (48), 27028-27037, 2015
Insights into the structure and dynamics of the dinuclear zinc β-lactamase site from Bacteroides fragilis
D Suárez, EN Brothers, KM Merz
Biochemistry 41 (21), 6615-6630, 2002
Structural phase transitions of the metal oxide perovskites SrTiO 3, LaAlO 3, and LaTiO 3 studied with a screened hybrid functional
F El-Mellouhi, EN Brothers, MJ Lucero, IW Bulik, GE Scuseria
Physical Review B 87 (3), 035107, 2013
Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems
AF Izmaylov, EN Brothers, GE Scuseria
The Journal of chemical physics 125 (22), 224105, 2006
Thermal and photochemical reactivity of manganese tricarbonyl and tetracarbonyl complexes with a bulky diazabutadiene ligand
V Yempally, SJ Kyran, RK Raju, WY Fan, EN Brothers, DJ Darensbourg, ...
Inorganic chemistry 53 (8), 4081-4088, 2014
Longitudinal polarizability of carbon nanotubes
EN Brothers, GE Scuseria, KN Kudin
The Journal of Physical Chemistry B 110 (26), 12860-12864, 2006
Modeling of the cubic and antiferrodistortive phases of SrTiO 3 with screened hybrid density functional theory
F El-Mellouhi, EN Brothers, MJ Lucero, GE Scuseria
Physical Review B 84 (11), 115122, 2011
Transverse polarizabilities of carbon nanotubes: A Hartree-Fock and density functional study
EN Brothers, KN Kudin, GE Scuseria, CW Bauschlicher Jr
Physical Review B 72 (3), 033402, 2005
PM3‐compatible zinc parameters optimized for metalloenzyme active sites
EN Brothers, D Suarez, DW Deerfield, KM Merz Jr
Journal of computational chemistry 25 (14), 1677-1692, 2004
Sodium parameters for AM1 and PM3 optimized using a modified genetic algorithm
EN Brothers, KM Merz
The Journal of Physical Chemistry B 106 (10), 2779-2785, 2002
Catalysis and Mechanism of H2 Release from Amine-Boranes by Diiron Complexes
AM Lunsford, JH Blank, S Moncho, SC Haas, S Muhammad, EN Brothers, ...
Inorganic chemistry 55 (2), 964-973, 2016
The mechanism of alkene addition to a nickel bis (dithiolene) complex: the role of the reduced metal complex
L Dang, MF Shibl, X Yang, A Alak, DJ Harrison, U Fekl, EN Brothers, ...
Journal of the American Chemical Society 134 (10), 4481-4484, 2012
Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: A divide-and-conquer approach
B Wang, EN Brothers, A van der Vaart, KM Merz Jr
The Journal of chemical physics 120 (24), 11392-11400, 2004
Computational studies on ethylene addition to nickel bis (dithiolene)
L Dang, X Yang, J Zhou, EN Brothers, MB Hall
The Journal of Physical Chemistry A 116 (1), 476-482, 2012
Aliphatic–aromatic stacking interactions in cyclohexane–benzene are stronger than aromatic–aromatic interaction in the benzene dimer
DB Ninković, DZ Vojislavljević-Vasilev, VB Medaković, MB Hall, ...
Physical Chemistry Chemical Physics 18 (37), 25791-25795, 2016
Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: A computational study
P Krokidas, S Moncho, EN Brothers, M Castier, IG Economou
Physical Chemistry Chemical Physics 20 (7), 4879-4892, 2018
Ring opening metathesis polymerization (ROMP) of five‐to eight‐membered cyclic olefins: Computational, thermodynamic, and experimental approach
AR Hlil, J Balogh, S Moncho, HL Su, R Tuba, EN Brothers, M Al‐Hashimi, ...
Journal of Polymer Science Part A: Polymer Chemistry 55 (18), 3137-3145, 2017
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Články 1–20