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Copper Nanowires: A Substitute for Noble Metals to Enhance Photocatalytic H2 Generation

21-Jul-2015 | Shuning Xiao; Peijue Liu; Wei Zhu; Guisheng Li; Dieqing Zhang; Hexing Li, Nano Letters, 2015

Microwave-assisted hydrothermal approach was developed as a general strategy to decorate copper nanowires (CuNWs) with nanorods (NRs) or nanoparticles (NPs) of metal oxides, metal sulfides, and metal organic frameworks (MOFs). The microwave irradiation induced local “super hot” dots generated on ...


Intrinsic Optical Activity and Large-Amplitude Displacement: Conformational Flexibility in (R)-Glycidyl Methyl Ether

20-Jul-2015 | Priyanka Lahiri; Kenneth B. Wiberg; Patrick H. Vaccaro, Journal of Physical Chemistry A, 2015

The dispersive optical activity of (R)-(−)-glycidyl methyl ether (R-GME) has been interrogated under ambient vapor-phase and solution-phase conditions, with quantum-chemical analyses built on density functional (B3LYP and CAM-B3LYP) and coupled-cluster (CCSD) implementations of linear-response ...


Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles

17-Jul-2015 | Daniel Opalka; Tuan Anh Pham; Michiel Sprik; Giulia Galli, Journal of Physical Chemistry B, 2015

Electronic energy levels in phenol and phenolate solutions have been computed using density functional theory and many-body perturbation theory. The valence and conduction bands of the solvent and the ionization energies of the solutes have been aligned with respect to the vacuum level based on ...


Protein‐complex structure completion using IPCAS (Iterative Protein Crystal structure Automatic Solution)

14-Jul-2015 | Weizhe Zhang, Hongmin Zhang, Tao Zhang, Haifu Fan, Quan Hao, Acta Crystallographica Section D, 2015

Protein complexes are essential components in many cellular processes. In this study, a procedure to determine the protein‐complex structure from a partial molecular‐replacement (MR) solution is demonstrated using a direct‐method‐aided dual‐space iterative phasing and model‐building program ...


Scanning spreading resistance microscopy for electrical characterization of diamond interfacial layers

14-Jul-2015 | Zheng Xu, T. Hantschel, M. Tsigkourakos, W. Vandervorst, physica status solidi (a), 2015

This paper presents a methodology to directly investigate on the nanometer scale electrical properties of the nucleation layer of grown diamond films, which are important when the film is used as an electrode with the current flow across the nucleation layer. The diamond films are grown on Si ...


Extension of the fragment molecular orbital method to treat large open-shell systems in solution

12-Jul-2015 | Author(s): Hiroya Nakata , Dmitri G. Fedorov , Kazuo Kitaura , Shinichiro Nakamura, Chemical Physics Letters, 2015

Publication date: 16 August 2015 Source:Chemical Physics Letters, Volume 635 Author(s): Hiroya Nakata , Dmitri G. Fedorov , Kazuo Kitaura , Shinichiro Nakamura The analytic energy gradient is developed for open-shell fragment molecular orbital methods (FMO) interfaced with the ...


Theoretical Studies on Hexanuclear Oxometalates [M6L19]q− (M = Cr, Mo, W, Sg, Nd, U). Electronic Structures, Oxidation States, Aromaticity, and Stability

10-Jul-2015 | Ning Jiang; W. H. Eugen Schwarz; Jun Li, Inorganic Chemistry, 2015

We here report a systematic theoretical study on geometries, electronic structures, and energetic stabilities of six hexanuclear polyoxometalates [M6O19]2– of the six-valence-electron metals including the d-elements M = Cr, Mo, W, Sg from group 6 and the f-elements M = Nd, U. Scalar relativistic ...


A Terminal N2 Complex of High-Spin Iron(I) in a Weak, Trigonal Ligand Field

09-Jul-2015 | Alex McSkimming; W. Hill Harman, Journal of the American Chemical Society, 2015

The role of Fe in biological and industrial N2 fixation has inspired the intense study of small molecule analogues of Fe–(NxHy) intermediates of potential relevance to these processes. Although a number of low-coordinate Fe–(N2) featuring varying degrees of fidelity to the nitrogenase active site ...


Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD

08-Jul-2015 | Kęstutis Aidas, Kiril Lanevskij, Rytis Kubilius, Liutauras Juška, Daumantas Petkevičius, Pranas Japertas, Journal of Computational Chemistry, 2015

Aqueous of selected primary benzenesulfonamides are predicted in a systematic manner using density functional theory methods and the SMD solvent model together with direct and proton exchange thermodynamic cycles. Some test calculations were also performed using high‐level composite CBS‐QB3 ...


The Cu2O2 torture track for a real‐life system: [Cu2(btmgp)2O2]2+ oxo and peroxo species in density functional calculations†

07-Jul-2015 | Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres‐Pawlis, Wolf Gero Schmidt, Journal of Computational Chemistry, 2015

Density functional theory (DFT) calculations of the equilibrium geometry, vibrational modes, ionization energies, electron affinities, and optical response of [Cu2(btmgp)2(μ‐O)2]2+ (oxo) and [Cu2(btmgp)2(μ‐η2:η2‐O2)]2+ (peroxo) are presented. Comprehensive benchmarking shows that the description ...


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