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1. Full Text Binuclear chromium carbonyl complexes of methylaminobis(difluorophosphine): metal-metal bonds versus four-electron donor bridging carbonyl groupsElectronic supplementary information (ESI) available: Tables S1 to S10: energies (E, in kcal mol−1), relative energies (ΔE, in kcal mol−1), and numbers of imaginary vibrational frequencies (Nimg) for the twelve optimized [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures using the M06-L/TZP method; Tables S11 to S18: infrared active ν(CO) frequencies (cm−1) predicted for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures at the M06-L/TZP level; Tables S19 to S40: atomic coordinates for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures at the M06-L/TZP levels; Tables S41 to S54: energies (E, in kcal mol−1), relative energies (ΔE, in kcal mol−1), and numbers of imaginary vibrational frequencies (Nimg) for the 26 optimized [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures using the B3LYP/DZP and BP86/DZP methods; Fig. S1 to S9: optimized structures for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4; and m = 3, n = 6, 5, 4) by the B3LYP/DZP and BP86/DZP methods; Tables S55 to S63: infrared active ν(CO) frequencies (cm−1) predicted for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures at the B3LYP/DZP and BP86/DZP levels; Tables S64 to S99: atomic coordinates for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures at the B3LYP/DZP and BP86/DZP levels; Tables S100 to S108: atomic coordinates for the lowest-energy open-shell singlet structures of [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) at the M06-L/TZP level; Tables S109 to S111: total energies (E, in kcal mol−1) and numbers of imaginary vibrational frequencies (Nimg) for the open-shell singlet structures of [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) using the M06-L/TZP method; Fig. S10 to S13: the frontier molecular orbital graphs of the unpaired electrons in the four open-shell triplet structures. See DOI: 10.1039/c7nj00295e
ISSN 1144-0546, 3/2017, Volume 41, Issue 7, pp. 2625 - 2635
Binuclear chromium carbonyl complexes of the general type [MeN(PF 2 ) 2 ] m Cr 2 (CO) n , including the experimentally known [MeN(PF 2 ) 2 ] 3 Cr 2 (CO) n ( n... 
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Catalysis Today, ISSN 0920-5861, 11/2015, Volume 256, Issue 1, pp. 178 - 185
Metals modified manganese oxide octahedral molecular sieves (M′-OMS-2) as catalysts in post plasma-catalysis for acetaldehyde degradation. Metal ions-modified... 
VOCs degradation | Plasma | Catalysis | Cryptomelane | Metal-modified | VOCS | FORMALDEHYDE OXIDATION | Metal modified | ABATEMENT | TOLUENE | CHEMISTRY, PHYSICAL | AIR | ENGINEERING, CHEMICAL | REMOVAL | REACTOR | TEMPERATURE | PART 1 | CHEMISTRY, APPLIED | VOLATILE ORGANIC-COMPOUNDS | Catalysts | Acetaldehyde | Active oxygen | Acetic acid | Organic acids
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Angewandte Chemie International Edition, ISSN 1433-7851, 01/2015, Volume 54, Issue 3, pp. 941 - 945
The recent discovery of the all‐boron fullerenes or borospherenes, D 2d B 40 −/0 , paves the way for borospherene chemistry. Here we report a density... 
borospherenes | electron delocalization | metalloborospherenes | density functional theory | alloy boron clusters | Alloy boron clusters | Metalloborospherenes | Density functional theory | Borospherenes | Electron delocalization
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Journal of Computational Chemistry, ISSN 0192-8651, 04/2019, Volume 40, Issue 9, pp. 971 - 979
In this work, we investigated the nonlinear optical (NLO) properties of excess electron electride molecules of M[Cu(Ag)@(NH 3 ) n ](M = Be, Mg and Ca; n  =... 
NLO | DFT | alkaline‐earth | double cage excess electron compounds | transition metal | alkaline-earth | ATOMS K | MOLECULAR-ORBITAL METHODS | NANOMATERIALS | CATALYST | CHEMISTRY, MULTIDISCIPLINARY | INTRAMOLECULAR CHARGE-TRANSFER | NLO RESPONSES | HYPERPOLARIZABILITIES | DYNAMIC DIPOLE POLARIZABILITIES | BASIS-SETS | FORMALDEHYDE
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Journal of the American Chemical Society, ISSN 0002-7863, 01/2012, Volume 134, Issue 1, pp. 165 - 168
We report the observation of two transition-metal-centered nine-atom boron rings, Rh (c) B-9(-) and Ir (c) B-9(-). These two doped-boron clusters are produced... 
SINGLE | MOLECULAR WHEELS | MODEL | CLUSTER | COORDINATE | CHEMISTRY, MULTIDISCIPLINARY | B-8(2-) | PHOTOELECTRON-SPECTROSCOPY | COBALT | Environmental Molecular Sciences Laboratory | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Sensors & Actuators: B. Chemical, ISSN 0925-4005, 03/2017, Volume 240, pp. 689 - 696
Transition metal spinel semiconductors, with a general formula of AB O , have been shown as a promising group for gas sensor applications. This paper reports a... 
Mesoporous material | Gas sensor | Benzene detection | Spinel gallate | ELECTROCHEMISTRY | CHEMISTRY, ANALYTICAL | SEMICONDUCTOR | ELECTRICAL-PROPERTIES | DIOXIDE | SENSOR | NANOSTRUCTURES | INVERSE SPINEL | MICROSTRUCTURES | NANOPARTICLES | INSTRUMENTS & INSTRUMENTATION | METAL-OXIDES | Actuators | Transition metals | Spinel | Semiconductors | Electrospinning | Hopping (conductivity) | Nanofibers | Gas sensors
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Journal of Physical Chemistry B, ISSN 1520-6106, 01/2008, Volume 112, Issue 4, pp. 1090 - 1094
Eighteen structures of new organic alkalides (M+@n6adz)M'- (M, M'=Li, Na, K; n=2, 3) with the alkali-metal cation M+ lying near the center of the adz cage and... 
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Journal of Alloys and Compounds, ISSN 0925-8388, 07/2017, Volume 710, pp. 644 - 649
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EARTH AND PLANETARY SCIENCE LETTERS, ISSN 0012-821X, 11/2016, Volume 454, pp. 248 - 258
The 2016 Ecuador M-W 7.8 earthquake ruptured the subduction zone boundary between the Nazca and South American plates. Joint modeling of seismic and tsunami... 
source rupture model | Ecuador-Colombia earthquake sequence | HAWAIIAN-ISLANDS | ASPERITY MODEL | DEFORMATION | MEGATHRUST | GEOCHEMISTRY & GEOPHYSICS | MAGNITUDE | ASEISMIC SLIP | 2016 Ecuador earthquake | SUBDUCTION ZONE EARTHQUAKES | LARGE SHALLOW EARTHQUAKES | RUPTURE | TSUNAMI | re-rupture of 1942 event
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Journal of Physical Chemistry A, ISSN 1089-5639, 01/2015, Volume 119, Issue 4, pp. 796 - 805
The discovery of advanced materials with high selectivity and efficiency is essential to realize practical carbon capture and sequestration. Here, we have... 
Carbon Dioxide - chemistry | Quantum Theory | Boron - chemistry | Nitrogen - chemistry | Carbon Dioxide - isolation & purification | Methane - chemistry | Iridium - chemistry | Ruthenium - chemistry | Cobalt - chemistry | Rhodium - chemistry
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Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 46, pp. 29051 - 29060
We present results of combined experimental photoelectron spectroscopy and theoretical modeling studies of solvated dicarboxylate species (-O2C(CH2)2CO2-) in... 
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