Publications related to Hartree atomic units

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Michele Ceriotti, David Mark Wilkins, Max David Veit

The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...

2020

Universal noise in continuous transport measurements of interacting fermions

Jean-Philippe Brantut

We propose and analyze continuous measurements of atom number and atomic currents using dispersive probing in an optical cavity. For an atom-number measurement in a closed system, we relate both the detection noise and the heating rate due to measurement b ...

AMER PHYSICAL SOC2018

Non-reciprocal magnons in non-centrosymmetric MnSi

Gregory Scott Tucker

Using two cold-neutron triple-axis spectrometers we have succeeded in fully mapping out the field-dependent evolution of the non-reciprocal magnon dispersion relations in all magnetic phases of MnSi. The non-reciprocal nature of the dispersion manifests it ...

AMER INST PHYSICS2018

An “ideal lignin” facilitates full biomass utilization

Jeremy Luterbacher, Li Shuai, Yuan Li

Lignin, a major component of lignocellulosic biomass, is crucial to plant growth and development but is a major impediment to efficient biomass utilization in various processes. Valorizing lignin is increasingly realized as being essential. However, rapid ...

2018

The mouse genome displays highly dynamic populations of KRAB-zinc finger protein genes and related genetic units

Didier Trono, Julien Léonard Duc, Marco Cassano, Michaël Imbeault, Gabriela Ecco, Annamaria Kauzlaric

KRAB-containing poly-zinc finger proteins (KZFPs) constitute the largest family of transcription factors encoded by mammalian genomes, and growing evidence indicates that they fulfill functions critical to both embryonic development and maintenance of adul ...

Public Library of Science2017

Synthesis and optoelectronic properties of chemically modified bi-fluorenylidenes

Shaik Mohammed Zakeeruddin, Jacques-Edouard Moser, Robin Humphry-Baker, Magdalena Anna Marszalek, Mateusz Barnaba Wielopolski

The development of new light harvesting materials is a key issue for the progress of the research on organic & hybrid photovoltaics. Here, we report a new class of organic sensitizers based on the bi-fluorenylidene moiety as p-linker within the donor–p-lin ...

Royal Soc Chemistry2016

Valence and conduction band tuning in halide perovskites for solar cell applications

Ursula Röthlisberger, Simone Meloni, Giulia Palermo, Negar Ashari Astani

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

2016

Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding

Jérôme Florian Gonthier

We develop a simple methodology for the computation of symmetry-adapted perturbation theory (SAPT) interaction energy contributions for intramolecular noncovalent interactions. In this approach, the local occupied orbitals of the total Hartree-Fock (HF) wa ...

American Institute of Physics2015

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Hartree atomic units

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Universal noise in continuous transport measurements of interacting fermions

Non-reciprocal magnons in non-centrosymmetric MnSi

An “ideal lignin” facilitates full biomass utilization

The mouse genome displays highly dynamic populations of KRAB-zinc finger protein genes and related genetic units

Imaging and manipulation of skyrmion lattice domains in Cu2OSeO3

Synthesis and optoelectronic properties of chemically modified bi-fluorenylidenes

Valence and conduction band tuning in halide perovskites for solar cell applications

Cell OEE: Extract the OEE killing combinations

Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding

Graph Chatbot

Chat with Graph Search

Universal noise in continuous transport measurements of interacting fermions

The mouse genome displays highly dynamic populations of KRAB-zinc finger protein genes and related genetic units

An “ideal lignin” facilitates full biomass utilization

Non-reciprocal magnons in non-centrosymmetric MnSi

Imaging and manipulation of skyrmion lattice domains in Cu2OSeO3

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Synthesis and optoelectronic properties of chemically modified bi-fluorenylidenes

Cell OEE: Extract the OEE killing combinations

Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding

Valence and conduction band tuning in halide perovskites for solar cell applications