Publications related to Molecular design software

Delivery of a Masked Uranium(II) by an Oxide-Bridged Diuranium(III) Complex

Marinella Mazzanti, Farzaneh Fadaei Tirani

Oxide is an attractive linker for building polymetallic complexes that provide molecular models for metal oxide activity, but studies of these systems are limited to metals in high oxidation states. Herein, we synthesized and characterized the molecular an ...

WILEY-V C H VERLAG GMBH2020

Electronic Population Transfer via Impulsive Stimulated X-Ray Raman Scattering with Attosecond Soft-X-Ray Pulses

Christoph Bostedt, Xiang Li, Andre Al Haddad, Solène Oberli, Siqi Li

Free-electron lasers provide a source of x-ray pulses short enough and intense enough to drive nonlinearities in molecular systems. Impulsive interactions driven by these x-ray pulses provide a way to create and probe valence electron motions with high tem ...

AMER PHYSICAL SOC2020

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

Salt enhances the thermostability of enteroviruses by stabilizing capsid protein interfaces

Tamar Kohn, Matteo Dal Peraro, Simon Meister, Alessio Prunotto

Enteroviruses are common agents of infectious disease that are spread by the fecal-oral route. They are readily inactivated by mild heat, which causes the viral capsid to disintegrate or undergo conformational change. While beneficial for the thermal treat ...

2020

Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers

Mohammad Khaja Nazeeruddin, Hiroyuki Kanda, Pascal Alexander Schouwink, Sanghyun Paek, Kyung Taek Cho, Cristina Roldán Carmona, Hobeom Kim, Marius Franckevicius, Kun-Han Lin, Nikita Drigo

Despite organic/inorganic lead halide perovskite solar cells becoming one of the most promising next-generation photovoltaic materials, instability under heat and light soaking remains unsolved. In this work, a highly hydrophobic cation, perfluorobenzylamm ...

2020

The emergence of small-scale self-affine surface roughness from deformation

Till Junge

Most natural and man-made surfaces appear to be rough on many length scales. There is presently no unifying theory of the origin of roughness or the self-affine nature of surface topography. One likely contributor to the formation of roughness is deformati ...

AMER ASSOC ADVANCEMENT SCIENCE2020

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

Alfredo Pasquarello, Julia Anna Wiktor, Ethan Alexandre Berger

The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field. The high-frequency dielectric constant epsilon(infinity), is found to be 4.5 a ...

AMER CHEMICAL SOC2020

Variational phase-field continuum model uncovers adhesive wear mechanisms in asperity junctions

Jean-François Molinari, Sylvain Collet

Wear is well known for causing material loss in a sliding interface. Available macroscopic approaches are bound to empirical fitting parameters, which range several orders of magnitude. Major advances in tribology have recently been achieved via Molecular ...

2020

Amphiphilic gold nanoparticles perturb phase separation in multidomain lipid membranes

Francesco Stellacci, Ester Canepa, Giulia Rossi

Amphiphilic gold nanoparticles with diameters in the 2-4 nm range are promising as theranostic agents thanks to their spontaneous translocation through cell membranes. This study addresses the effects that these nanoparticles may have on a distinct feature ...

2020

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Molecular design software

Delivery of a Masked Uranium(II) by an Oxide-Bridged Diuranium(III) Complex

Electronic Population Transfer via Impulsive Stimulated X-Ray Raman Scattering with Attosecond Soft-X-Ray Pulses

The ONETEP linear-scaling density functional theory program

Salt enhances the thermostability of enteroviruses by stabilizing capsid protein interfaces

Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers

The emergence of small-scale self-affine surface roughness from deformation

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

Variational phase-field continuum model uncovers adhesive wear mechanisms in asperity junctions

Microscopic Detection Analysis of Single Molecules in MoS2 Membrane Nanopores

Amphiphilic gold nanoparticles perturb phase separation in multidomain lipid membranes

Graph Chatbot

Chat with Graph Search

The ONETEP linear-scaling density functional theory program

Delivery of a Masked Uranium(II) by an Oxide-Bridged Diuranium(III) Complex

Microscopic Detection Analysis of Single Molecules in MoS2 Membrane Nanopores

Amphiphilic gold nanoparticles perturb phase separation in multidomain lipid membranes

Salt enhances the thermostability of enteroviruses by stabilizing capsid protein interfaces

Molecular Design and Operational Stability: Toward Stable 3D/2D Perovskite Interlayers

Electronic Population Transfer via Impulsive Stimulated X-Ray Raman Scattering with Attosecond Soft-X-Ray Pulses

The emergence of small-scale self-affine surface roughness from deformation

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

Variational phase-field continuum model uncovers adhesive wear mechanisms in asperity junctions