Publications related to Computational chemistry

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Washington2023

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Laura Grigori

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

San Diego2023

An Industrial West? Analyzing Multilingual Newspapers Discourses about Technology during the Second Industrial Revolution (1840-1930)

While the idea of technology as a driving force of history and society has been extensively studied in the history of the Industrial Revolutions, little attention has been paid to the social perception of those technologies. This thesis focuses on the disc ...

2023

Encoding and Decoding Narratives: Datafication and Alternative Access Models for Audiovisual Archives

Yuchen Yang

Situated in the intersection of audiovisual archives, computational methods, and immersive interactions, this work probes the increasingly important accessibility issues from a two-fold approach. Firstly, the work proposes an ontological data model to hand ...

ACM2023

Machine-learned interatomic potentials: Recent developments and prospective applications

William Curtin

High-throughput generation of large and consistent ab initio data combined with advanced machine-learning techniques are enabling the creation of interatomic potentials of near ab initio quality. This capability has the potential of dramatically impacting ...

Heidelberg2023

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Lijing Xin, Daniel Wenz, Mark Stephan Widmaier, Songi Lim

A new and efficient magnetisation transfer P-31 magnetic resonance fingerprinting (MT-P-31-MRF) approach is introduced to measure the creatine kinase metabolic rate kCK

{k}_{\mathrm{CK}}

between phosphocreatine (PCr) and adenosine triphosphate (ATP) i ...

WILEY2023

Adaptive Symplectic Model Order Reduction Of Parametric Particle-Based Vlasov-Poisson Equation

Jan Sickmann Hesthaven, Nicolò Ripamonti, Cecilia Pagliantini

. High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on a set of para ...

AMER MATHEMATICAL SOC2023

PROBING INTRACELLULAR ELASTICITY WITH MINIMAL-HESSIAN REGISTRATION

Michaël Unser

We propose an image-based elastography method to measure the heterogeneous stiffness inside a cell and its nucleus. It uses a widely accessible setup consisting of plate compression imaged with fluorescence microscopy. Our framework recovers a spatial map ...

New York2023

Computational design and additive manufacturing of electromagnetic coils

Adrien Jean-Michel Thabuis

The modern world is heavily reliant on electromagnetic devices to convert mechanical energy into electrical energy and vice versa. These devices are fundamental to powering our society, and the growing need for automated production lines and electrified tr ...

EPFL2023

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Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

An Industrial West? Analyzing Multilingual Newspapers Discourses about Technology during the Second Industrial Revolution (1840-1930)

Encoding and Decoding Narratives: Datafication and Alternative Access Models for Audiovisual Archives

Machine-learned interatomic potentials: Recent developments and prospective applications

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Adaptive Symplectic Model Order Reduction Of Parametric Particle-Based Vlasov-Poisson Equation

PROBING INTRACELLULAR ELASTICITY WITH MINIMAL-HESSIAN REGISTRATION

Computational design and additive manufacturing of electromagnetic coils

Encoding and Decoding Narratives: Datafication and Alternative Access Models for Audiovisual Archives

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Adaptive Symplectic Model Order Reduction Of Parametric Particle-Based Vlasov-Poisson Equation

An Industrial West? Analyzing Multilingual Newspapers Discourses about Technology during the Second Industrial Revolution (1840-1930)

PROBING INTRACELLULAR ELASTICITY WITH MINIMAL-HESSIAN REGISTRATION

Computational design and additive manufacturing of electromagnetic coils

Machine-learned interatomic potentials: Recent developments and prospective applications