output
20072026
most citedComputer Modeling of Halogen Bonds and Other -Hole Interactions

653 citations

41 papers

quant-ph2026★ 40 cited

Exploiting ionization dynamics in the nitrogen vacancy center for rapid, high-contrast spin and charge state initialization

Daniel Wirtitsch, Georg Wachter, Sarah Reisenbauer +6

We propose and experimentally demonstrate a method to strongly increase the sensitivity of spin measurements on nitrogen-vacancy (NV) centers in diamond, which can be readily imple…

cond-mat.mes-hall2026★ 14 cited

Long Spin Relaxation Times in CVD-Grown Nanodiamonds

Jeroen Prooth, Michael Petrov, Alevtina Shmakova +5

Currently, the primary applications of fluorescent nanodiamonds (FNDs) are in the area of biosensing, by using photoluminescence or spin properties of colour centres, mainly repres…

cond-mat.mes-hall2026★ 3 cited

Adsorption-Driven Symmetry Lowering in Single Molecules Revealed by Ångstrom-scale Tip-Enhanced Raman Imaging

Rodrigo Cezar de Campos Ferreira, Borja Cirera, Jiří Doležal +7

The vibrational landscape of adsorbed molecules is central to understanding surface interactions at the atomic scale, influencing phenomena from catalysis to molecular electronics.…

physics.chem-ph2025★ 1 cited

Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data

Harry W. Sullivan, Brennon L. Shanks, Matej Cervenka +1

We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using non-stationary…

cond-mat.mtrl-sci2025★ 8 cited

LOMS.cz: A computational platform for high-throughput Classical and Combinatorial Judd-Ofelt analysis and rare-earth spectroscopy

Jan Hrabovský, Petr Vařák, Robin Kryštůfek

We present LOMS.cz (Luminescence, Optical and Magneto-optical Software), an open-source computational platform that addresses the long-standing challenge of standardizing Judd-Ofel…

cond-mat.mtrl-sci2025★ 74 cited

Roadmap for Photonics with 2D Materials

F. Javier García de Abajo, D. N. Basov, Frank H. L. Koppens +145

Triggered by the development of exfoliation and the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or few atomic layer…

physics.chem-ph2025★ 1 cited

Experimental Evidence of Quantum Drude Oscillator Behavior in Liquids Revealed with Probabilistic Iterative Boltzmann Inversion

Brennon L. Shanks, Harry W. Sullivan, Pavel Jungwirth +1

The first experimental evidence of quantum Drude oscillator behavior in liquids is determined using probabilistic machine learning-augmented iterative Boltzmann inversion applied t…

physics.chem-ph2024★ 4 cited

Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-based BODIPY Photosensitizer

Mirza Wasif Baig, Marek Pederzoli, Mojmír Kývala +1

A computational study of I-BODIPY (2-ethyl-4,4-difluoro-6,7-diiodo-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene) was conducted to investigate its photophysical properties as a potent…

cond-mat.mes-hall2023★ 24 cited

Single-molecule time-resolved spectroscopy in a tunable STM nanocavity

Jiří Doležal, Amandeep Sagwal, Rodrigo Cezar de Campos Ferreira +1

The spontaneous fluorescence rates of single-molecule emitters are typically on the order of nanoseconds. However coupling them with plasmonic nanostructures can substantially incr…

cond-mat.mtrl-sci2023★ 27 cited

Optical, magneto-optical properties and fiber-drawing ability of tellurite glasses in the TeO2-ZnO-BaO ternary system

J. Hrabovsky, L. Strizik, F. Desevedavy +11

The presented work is focused on the optical and magneto-optical characterization of TeO2-ZnO-BaO (TZB) tellurite glasses. We investigated the refractive index and extinction coeff…

physics.chem-ph2023★ 29 cited

Common Cations are not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics

Vojtech Kostal, Philip E. Mason, Hector Martinez-Seara +1

We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We…

stat.ME2022★ 38 cited

Simulation-Based Calibration Checking for Bayesian Computation: The Choice of Test Quantities Shapes Sensitivity

Martin Modrák, Angie H. Moon, Shinyoung Kim +5

Simulation-based calibration checking (SBC) is a practical method to validate computationally-derived posterior distributions or their approximations. In this paper, we introduce a…

physics.chem-ph2022★ 7 cited

Bridging Electrochemistry and Photoelectron Spectroscopy in the Context of Birch Reduction: Detachment Energies and Redox Potentials of Electron, Dielectron, and Benzene Radical Anion in Liquid Ammonia

Tatiana Nemirovich, Vojtech Kostal, Jakub Copko +5

Birch reduction is a time-proven way to hydrogenate aromatic hydrocarbons (such as benzene), which relies on the reducing power of electrons released from alkali metals into liquid…

q-bio.NC2022★ 70 cited

Nanodiamond quantum sensors reveal temperature variation associated to hippocampal neurons firing

G. Petrini, G. Tomagra, E. Bernardi +9

Temperature is one of the most relevant parameters for the regulation of intracellular processes. Measuring localized subcellular temperature gradients is fundamental for a deeper…

physics.bio-ph2021★ 33 cited

A unifying framework for amyloid-mediated membrane damage: The lipid-chaperon hypothesis

Carmelo Tempra, Federica Scollo, Martina Pannuzzo +2

Over the past thirty years, researchers have highlighted the role played by a class of proteins or polypeptides that forms pathogenic amyloid aggregates in vivo, including i) the a…

cond-mat.mtrl-sci2021★ 21 cited

Extended characterization methods for covalent functionalization of graphene on copper

Petr Kovaříček, Vladimír Vrkoslav, Jan Plšek +4

Graphene is a material of great potential in a broad range of applications, for each of which specific tuning of the materials properties is required. This can be achieved, for exa…

physics.chem-ph2021★ 5 cited

Benzene Radical Anion Microsolvated in Ammonia Clusters: Modelling the Transition from an Unbound Resonance to a Bound Species

Vojtech Kostal, Krystof Brezina, Ondrej Marsalek +1

The benzene radical anion, well-known in organic chemistry as the first intermediate in the Birch reduction of benzene in liquid ammonia, exhibits intriguing properties from the po…

physics.chem-ph2021★ 5 cited

Electronic Structure of the Solvated Benzene Radical Anion

Krystof Brezina, Vojtech Kostal, Pavel Jungwirth +1

The benzene radical anion is a molecular ion pertinent to several organic reactions, including the Birch reduction of benzene in liquid ammonia. The species exhibits a dynamic Jahn…

physics.chem-ph2021★ 32 cited

A Large Starphene Comprising Pentacene Branches

Jan Holec, Beatrice Cogliati, James Lawrence +9

Starphenes are attractive compounds due to their characteristic physicochemical properties that are inherited from acenes, making them interesting compounds for organic electronics…

cond-mat.mes-hall2021★ 68 cited

Room-temperature control and electrical readout of individual nitrogen-vacancy nuclear spins

Michal Gulka, Daniel Wirtitsch, Viktor Ivády +7

Nuclear spins in semiconductors are leading candidates for quantum technologies, including quantum computation, communication, and sensing. Nuclear spins in diamond are particularl…

q-bio.TO2021★ 21 cited

Harnessing subcellular-resolved organ distribution of cationic copolymer-functionalized fluorescent nanodiamonds for optimal delivery of therapeutic siRNA to a xenografted tumor in mice

Sandra Claveau, Marek Kindermann, Alexandre Papine +9

Diamond nanoparticles (nanodiamonds) can transport active drugs in cultured cells as well as in vivo. However, in the latter case, methods allowing to determine their bioavailabili…

physics.app-ph2020★ 123 cited

Nanoscale Dynamic Readout of a Chemical Redox Process Using Radicals Coupled with Nitrogen-Vacancy Centers in Nanodiamonds

Jan Barton, Michal Gulka, Jan Tarabek +9

Biocompatible nanoscale probes for sensitive detection of paramagnetic species and molecules associated with their (bio)chemical transformations would provide a desirable tool for…

cond-mat.soft2020★ 101 cited

Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules

Jan Heyda, Halil I. Okur, Jana Hladílková +6

A combination of Fourier transform infrared and phase transition measurements as well as molecular computer simulations, and thermodynamic modeling were performed to probe the mech…

physics.chem-ph2020★ 13 cited

Benzene radical anion in the context of the Birch reduction: when solvation is the key

Krystof Brezina, Pavel Jungwirth, Ondrej Marsalek

The benzene radical anion is an important intermediate in the Birch reduction of benzene by solvated electrons in liquid ammonia. Beyond organic chemistry, it is an intriguing subj…