147 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of PotsdamDE9 papers
- Jožef Stefan InstituteSI8 papers
- University of LjubljanaSI8 papers
- Centre National de la Recherche ScientifiqueFR5 papers
- Institució Catalana de Recerca i Estudis AvançatsES4 papers
- Jožef Stefan International Postgraduate SchoolSI4 papers
- Tampere University of TechnologyFI4 papers
- École Polytechnique Fédérale de LausanneCH3 papers
- Institut de Recerca en Energia de CatalunyaES3 papers
- Technical University of MunichDE3 papers
- University of SalernoIT3 papers
- Acadia UniversityCA2 papers
33 papers
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
Explainable machine learning for predicting shellfish toxicity in the Adriatic Sea using long-term monitoring data of HABs
Martin Marzidovšek, Janja Francé, Vid Podpečan +3
In this study, explainable machine learning techniques are applied to predict the toxicity of mussels in the Gulf of Trieste (Adriatic Sea) caused by harmful algal blooms. By analy…
Ion Intercalation in Lanthanum Strontium Ferrite for Aqueous Electrochemical Energy Storage Devices
Yunqing Tang, Francesco Chiabrera, Alex Morata +10
Ion intercalation of perovskite oxides in liquid electrolytes is a very promising method for controlling their functional properties while storing charge, which opens the potential…
Phen-DC 3 Induces Refolding of Human Telomeric DNA into a Chair-Type Antiparallel G-Quadruplex through Ligand Intercalation
Anirban Ghosh, Marko Trajkovski, Marie-paule Teulade-Fichou +2
Human telomeric G-quadruplex DNA structures are attractive anticancer drug targets, but the target's polymorphism complicates the drug design: different ligands prefer different fo…
Infrared spectra in amorphous alumina: a combined ab initio and experimental study
L. Giacomazzi, N. S. Shcheblanov, M. E. Povarnitsyn +5
We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of state…
Isotope Exchange Raman Spectroscopy (IERS): a novel technique to probe physicochemical processes
Alexander Stangl, Dolors Pla, Caroline Pirovano +7
We have developed a novel in situ methodology for the direct study of mass transport properties in oxides with spatial and unprecedented time resolution, based on Raman spectroscop…
Tailored nano-columnar LaNiO cathodes for improved electrode performance
Alexander Stangl, Adeel Riaz, Laetitia Rapenne +4
LaNiO is a very promising cathode material for intermediate and low temperature solid oxide cell applications, due to its good electronic and ionic conductivity, together w…
Ice Core Science Meets Computer Vision: Challenges and Perspectives
P. Bohleber, M. Roman, C. Barbante +3
Polar ice cores play a central role in studies of the earth's climate system through natural archives. A pressing issue is the analysis of the oldest, highly thinned ice core secti…
Atomic scale symmetry and polar nanoclusters in the paraelectric phase of ferroelectric materials
Andreja Bencan, Emad Oveisi, Sina Hashemizadeh +6
The nature of the "forbidden" local- and long-range polar order in nominally nonpolar paraelectric phases of ferroelectric materials has been an open question since the discovery o…
Magnetic moments of short-lived nuclei with part-per-million accuracy: Towards novel applications of -detected NMR in physics, chemistry and biology
R. D. Harding, S. Pallada, J. Croese +24
We determine for the first time the magnetic dipole moment of a short-lived nucleus with part-per-million (ppm) accuracy. To achieve this two orders of magnitude improvement over p…
Selective control of localised vs. delocalised carriers in anatase TiO2 through reaction with O2
Chiara Bigi, Zhenkun Tang, Gian Marco Pierantozzi +16
Two-dimensional (2D) metallic states induced by oxygen vacancies at oxide surfaces and interfaces provide new opportunities for the development of advanced applications, but the ab…
Untwinned YBaCuO thin films on MgO substrates: a platform to study strain effects on the local orders in cuprates
Riccardo Arpaia, Eric Andersson, Alexei Kalaboukhov +7
We have grown untwinned YBaCuO (YBCO) films on (110) MgO substrates that were pre-annealed at high temperature in oxygen atmosphere. The annealing results in surfac…
Deep Node Ranking for Neuro-symbolic Structural Node Embedding and Classification
Blaž Škrlj, Jan Kralj, Janez Konc +2
Network node embedding is an active research subfield of complex network analysis. This paper contributes a novel approach to learning network node embeddings and direct node class…
Density--nematic coupling in isotropic linear polymers
Aleksandar Popadić, Daniel Svenšek, Rudolf Podgornik +1
Linear polymers and other connected "line liquids" exhibit a coupling between density and equilibrium nematic order on the macroscopic level that gives rise to a Meyer-de Gennes ve…
Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
Christian Krekeler, Animesh Agarwal, Christoph Junghans +2
We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a for…
The Basic and the Charge Density Wave Modulated Structures of NbS3-II
E. Zupanič, H. J. P. van Midden, M. van Midden +10
The basic and the charge density wave (CDW) structures of the monoclinic polymorph were studied by synchrotron x-ray diffraction, ab-initio calculation, simulation of el…
Splay--density coupling in semiflexible main-chain nematic polymers with hairpins
Aleksandar Popadić, Daniel Svenšek, Rudolf Podgornik +2
We establish a macroscopic description of the splay--density coupling in semiflexible main-chain nematic polymers with hairpins, using a vectorial continuity constraint for the "re…
Transport properties of ultrathin YBaCuO nanowires: a route to single photon detection
Riccardo Arpaia, Dmitri Golubev, Reza Baghdadi +6
We report on the growth and characterization of ultrathin YBaCuO (YBCO) films on MgO (110) substrates, which exhibit superconducting properties at thicknesses down…
Application of the Eckart frame to soft matter: rotation of star polymers under shear flow
Jurij Sablić, Rafael Delgado-Buscalioni, Matej Praprotnik
The Eckart co-rotating frame is used to analyze the dynamics of star polymers under shear flow, either in melt or solution and with different types of bonds. This formalism is comp…
A single predator charging a herd of prey: effects of self volume and predator-prey decision-making
M. Schwarzl, A. Godec, G. Oshanin +1
We study the degree of success of a single predator hunting a herd of prey on a two dimensional square lattice landscape. We explicitly consider the self volume of the prey restrai…
First passage time statistics for two-channel diffusion
Aljaz Godec, Ralf Metzler
We present rigorous results for the mean first passage time and first passage time statistics for two-channel Markov additive diffusion in a 3-dimensional spherical domain. Inspire…
NbS: A unique quasi one-dimensional conductor with three charge density wave transitions
S. G. Zybtsev, V. Ya. Pokrovskii, V. F. Nasretdinova +19
Through transport, compositional and structural studies, we review the features of the charge-density wave (CDW) conductor of NbS (phase II). We highlight three central resul…
Active transport improves the precision of linear long distance molecular signalling
Aljaz Godec, Ralf Metzler
Molecular signalling in living cells occurs at low copy numbers and is thereby inherently limited by the noise imposed by thermal diffusion. The precision at which biochemical rece…
First passage time distribution in heterogeneity controlled kinetics: going beyond the mean first passage time
Aljaz Godec, Ralf Metzler
The first passage is a generic concept for quantifying when a random quantity such as the position of a diffusing molecule or the value of a stock crosses a preset threshold (targe…