The Torsional Barriers of 2-Hydroxy- and 2-Fluorobiphenyl: Small but Measurable

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We present an implicit solvation approach where the interface-between the quantum-mechanical solute and the surrounding environment is, described by a fully continuous permittivity built up with atomic-centered "soft" spheres. This approach combines many o ...

The transition-metal dichalcogenide 1T-TiSe2 is a quasi-two-dimensional layered material with a charge density wave (CDW) transition temperature of T-CDW approximate to 200 K. Self-doping effects for crystals grown at different temperatures introduce struc ...

The conformational free energy landscape of aspartic acid, a proteogenic amino acid involved in a wide variety of biological functions, was investigated as an example of the complexity that multiple rotatable bonds produce even in relatively simple molecul ...

The Mn4CaO5 cluster of photosystem II promotes a crucial step in the oxygenic photosynthesis, namely, the water-splitting reaction. The structure of such cluster in the S-1 state of the Kok-Joliot's cycle has been recently resolved by femtosecond X-ray fre ...

Naturally occurring intrastrand oxidative crosslink lesions have proven to be a potent source of endogenous DNA damage. Among the variety of lesions that can be formed and have been identified, G[8-5]C damage (in which the C8 atom of a guanine is covalentl ...

The precise tuning of gene expression levels is essential for the optimal performance of transcriptional regulatory networks. We created 209 variants of the Saccharomyces cerevisiae PHO5 promoter to quantify how different binding sites for the transcriptio ...

The local application of mechanical stress in piezoelectric materials gives rise to boundaries across which the electric polarization changes. Polarization charges appear along such polar discontinuities and the ensuing electric fields drive a charge recon ...

Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...

A theoretical description of spin current injection from a nonmagnetic layer into a magnetic one is presented, with the main emphasis on the description and determination of the penetration depth of spin current component transverse to the magnetization. T ...

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally ...

We perform ab initio calculations of the coupling between electrons and small-momentum polar-optical phonons in monolayer transition-metal dichalcogenides of the 2H type: MoS2, MoSe2, MoTe2, WS2, and WSe2. The polar-optical coupling with longitudinal optic ...

Hydrogen bonding in ionic liquids based on the 1-(2'-hydroxylethyl)-3-methylimidazolium cation (C(2)OHmim) and various anions (A) of differing H-bond acceptor strength, viz. hexafluorophosphate PF6, tetrafluoroborate BF4, bis-(trifluoro ...

Understanding the fundamental reactions accompanying the capture of carbon dioxide in amine solutions is critical for the design of high-performance solvents and requires an accurate modeling of the solute-solvent interaction. As a first step toward this g ...

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...

The best performing HTS conductors are available in the form of thin tapes with operating current in the range of 200 A at the operating conditions. To realize conductors with high current carrying capability, in the range of several tens of kA, a large nu ...

The Torsional Barriers of 2-Hydroxy- and 2-Fluorobiphenyl: Small but Measurable

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Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Doping Nature of Native Defects in 1T-TiSe2

Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution

A Spotlight on the Compatibility between XFEL and Ab Initio Structures of the Oxygen Evolving Complex in Photosystem II

What Singles Out the G[8-5]C Intrastrand DNA Cross-Link? Mechanistic and Structural Insights from Quantum Mechanics/Molecular Mechanics Simulations

Mapping the fine structure of a eukaryotic promoter input-output function

Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrodinger-Poisson simulations

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

Estimation of transverse spin penetration length using second-harmonic measurement: Proposal of an experimental method

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Two-dimensional Frohlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations

How Strong Is Hydrogen Bonding in Ionic Liquids? Combined X-ray Crystallographic, Infrared/Raman Spectroscopic, and Density Functional Theory Study

The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2

Revised self-consistent continuum solvation in electronic-structure calculations

Strain Management in HTS High Current Cables