Atomic Polarization Research Articles

Engineering Spin Polarization of the Surface-Adsorbed Fe Atom by Intercalating a Transition Metal Atom into the MoS2 Bilayer for Enhanced Nitrogen Reduction.

The precise control of spin states in transition metal (TM)-based single-atom catalysts (SACs) is crucial for advancing the functionality of electrocatalysts, yet it presents significant scientific challenges. Using density functional theory (DFT) calculations, we propose a novel mechanism to precisely modulate the spin state of the surface-adsorbed Fe atom on the MoS2 bilayer. This is achieved by strategically intercalating a TM atom into the interlayer space of the MoS2 bilayer. Our results show that these strategically intercalated TM atoms can induce a substantial interfacial charge polarization, thereby effectively controlling the charge transfer and spin polarization on the surface Fe site. In particular, by varying the identity of the intercalated TM atoms and their vacancy filling site, a continuous modulation of the spin states of the surface Fe site from low to medium to high can be achieved, which can be accurately described using descriptors composed of readily accessible intrinsic properties of materials. Using the electrochemical dinitrogen reduction reaction (eNRR) as a prototypical reaction, we discovered a universal volcano-like relation between the tuned spin and the catalytic activity of Fe-based SACs. This finding contrasts with the linear scaling relationships commonly seen in traditional studies and offers a robust new approach to modulating the activity of SACs through interfacial engineering.

PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents.

The transferability of force field parameters is a crucial aspect of high-quality force fields. Previous investigations have affirmed the transferability of electrostatic parameters derived from polarizable Gaussian multipole models (pGMs) when applied to water oligomer clusters, polypeptides across various conformations, and different sequences. In this study, we introduce PCMRESP, a novel method for electrostatic parametrization in solution, intended for the development of polarizable force fields. We utilized this method to assess the transferability of three models: a fixed charge model and two variants of pGM models. Our analysis involved testing these models on 377 small molecules and 100 tetra-peptides in five representative dielectric environments: gas, diethyl ether, dichloroethane, acetone, and water. Our findings reveal that the inclusion of atomic polarization significantly enhances transferability and the incorporation of permanent atomic dipoles, in the form of covalent bond dipoles, leads to further improvements. Moreover, our tests on dual-solvent strategies demonstrate consistent transferability for all three models, underscoring the robustness of the dual-solvent approach. In contrast, an evaluation of the traditional HF/6-31G* method indicates poor transferability for the pGM-ind and pGM-perm models, suggesting the limitations of this conventional approach.

A Charge-Charge Flux-Dipole Flux Analysis of Simple Molecular Systems with Halogen Bonds.

The presence of halogen bonds (R-X···B; R = substituent group, X = halogen, and B = Lewis base) provides quite amazing molecular systems for electronic structure investigations, presenting unique characteristics of fundamental relevance to supramolecular chemistry among other areas. Here, we use a double-hybrid approach from Density Functional Theory and triple-ζ basis sets augmented with diffuse functions (B2PLYP/def2-TZVPD) to deal with a large group of simple molecular systems containing halogen bonds (XBs), focusing on geometrical structures, binding energies, harmonic vibrational frequencies, and fundamental infrared intensities. Next, the electron densities and their variations on vibrations are carefully studied with the Quantum Theory of Atoms in Molecules (QTAIM) formalism and the charge-charge flux-dipole flux (CCFDF) model. We notice that the R-X stretching mode usually shows vibrational frequency decrements and infrared intensifications during the XB formation. Such features were also observed in hydrogen bonds, although the explanation for the band strengthening is different. Surprisingly, the most important contribution to these intensity increments due to complexation is now the interaction term between the charge flux and dipole flux (CF × DF). Thus, the use of atomic dipoles is mandatory to fully understand this phenomenon. In fact, the huge charge flux contributions to changes in dipole moment derivatives of R-X stretchings on halogen bonding are no longer accompanied by opposite variations of similar magnitudes in polarizations described by atomic dipole fluxes, which provided nearly unaltered values during the XB formation. Thus, the electronic charge flux direction change that takes place in complexes (from B to R) now reinforces dipole moment derivative terms from such atomic polarizations (mainly from the X atom). This intermolecular charge flux seems to be responsible for the unusual features noticed in the R-X stretching mode with the CCDDF/QTAIM model.

Ba4Cd2Ge2Te9: A Promising Infrared Functional Crystal with Large Birefringent and Photoluminescence Properties

Herein, a new Cd-based telluride Ba4Cd2Ge2Te9 was successfully synthesized and characterized, which was first identified in the Ba-Cd-Ge-Te system. It crystallizes in the Pbcm space group and its structure features infinite [Cd2Ge2Te9]8- chains, with Ba2+ filling in the interstitial space to balance the charge. The fluorescence spectrum indicates that the title compound generates purple-emission the range of 415-459nm under the 300nm excitation, with a peak lifetime of about 1.18ns at 436nm. In addition, first-principles calculations show that Ba4Cd2Ge2Te9 has a birefringence of 0.298@2090nm, which is determined by the superposition of the polarization of the terminal Te atom and Ge2Te6 unit. Thermoelectricity measurements show that the title compound possesses a large Seebeck coefficient (655 μV K−1 @300K) and a low thermal conductivity (0.87Wm-1 K-1 @300K).

Neutral and Cationic Re(I) Complexes with Pnictogen-Based Coligands and Tunable Functionality: From Phosphorescence to Photoinduced CO Release.

In this work, we have explored Re(I) complexes featuring triphenylpnictogen (PnPh3, Pn = P, As, or Sb)-based coligands and bidentate (neutral or monoanionic) luminophores derived from 1,10-phenantroline (phen), as well as from 2-(3-(tert-butyl)-1H-1,2,4-triazol-5-yl)pyridine (H(N-tBu)). The effect of the increasingly heavy elements on the structural parameters, photoexcited-state properties, and electrochemical behavior as well as the hybridization defects and polarization of the Pn atoms was related to the charges of the main luminophores (i.e., phen vs N-tBu) and explored in terms of photoluminescence spectroscopy, X-ray diffractometry, and quantum-chemical methods. Therefore, an in-depth analysis of the bonding, crystal packing, excited-state energies, and lifetimes was assessed in liquid solutions, frozen glassy matrices, and crystalline phases along with a semiquantitative photoactivation study. Notably, by changing the main ligand from phen to N-tBu, an increase in radiative and radiationless deactivation rates (kr and knr, respectively) at 77 K together with a faster photoinduced CO release and fragmentation at room temperature was detected. In addition, a progressively red-shifted phosphorescence was observed with the growing atomic number of the pnictogen atom, along with a boost in kr and knr at 77 K. Down the Vth main group and upon coordination of the Pn atom to the Re(I) center, an increasingly prominent jump of s-orbital participation on the binding sxp3.00-orbitals of the Pn atoms is evidenced. Based on these findings, the ability of these complexes to act as tunable photoluminescent labels able to perform as light-driven CO-releasing molecules is envisioned.

Quantification and suppression of optical non-orthogonality and light intensity noise in all-optical hot atomic sensing systems

All-optical hot atomic sensing systems such as optical pumping magnetometers (OPM) and comagnetometers, nuclear magnetic resonance (NMR) magnetometers and gyroscopes, have the ability to sense magnetic field, anomalous field and inertial rotation, thus having a wide potential for applications in precision measurement, fundamental physics research and inertial navigation. System noise limits the minimum value of the signal that can be measured and there is coupling effect between the noises. Therefore, the quantification and suppression of various noise are challenging and should be investigated. As one of the major noises, the light intensity fluctuation of the probe light and the pump light affects the sensitivity of the all-optical hot atomic sensing systems. However, there has been no in-depth research on the quantification of the light intensity noise. In this paper, a method of measuring the light intensity noise is proposed, which can be applied to kinds of all-optical hot atomic sensing systems. For verification, the effects of probe and pump light intensity fluctuations on system noise are simulated and experimentally verified in a spin exchange relaxation free (SERF) comagnetometer. Besides, it is found that the optical non-orthogonality amplifies the probe light intensity noise by more than 3.4 times and a quantification method of optical non-orthogonality is proposed. Finally, a suppression method of the light intensity noise is presented by suppressing the optical non-orthogonality and the noise is suppressed by 59%. A universal light intensity noise quantification method is proposed for all-optical hot atomic sensing systems, and a light intensity noise suppression method is proposed for SERF comagnetometers, which can be applied to the suppression of noises coupled with atomic polarization.

Quantum Applications of an Atomic Ensemble Inside a Laser Cavity

Many quantum device signals are proportional to the number of the participating atoms that take part in the detection devices. Among these are optical magnetometers, atomic clocks, quantum communications and atom interferometers. One way to enhance the signal-to-noise ratio is to introduce atom entanglement that increases the signal in a super-radiant-like effect. A coherent em field inside a laser cavity is suggested to achieve atoms’ correlation/entanglement. This may also play an important role in the basic quantum arena of many-body physics. An initial novel experiment to test the realization of atoms’ correlation is described here. A Cs optical magnetometer is used as a tool to test the operation of a cell-in-cavity laser and its characteristics. A vapor cell is inserted into an elongated external cavity of the pump laser in Littrow configuration. Higher atom polarization and reduced laser linewidth are obtained leading to better magnetometer sensitivity and signal-to-noise ratio. The Larmor frequency changes of the Free Induction Decay of optically pumped Cs atomic polarization in the ambient earth magnetic field at room temperature is measured. Temporal changes in the magnetic field of less than 10 pT/√Hz are measured. The first-order dependence of the magnetic field on temperature and temperature gradients is eliminated, important in many practical applications. Single and gradiometric magnetometer configurations are presented.

Inducing molecular orientation in solution-processed thin films of fluorene-bithiophene-based copolymer: thermal annealing vs. solvent additive.

A deep understanding of the factors influencing the morphology of thin films based on conjugated polymers is essential to boost their performance in optoelectronic devices. Herein, we investigated the electronic structure and morphology of thin films of the copolymer poly(9,9-dioctyl-fluorenyl-co-bithiophene) (F8T2) in its pristine form as well as samples processed with the solvent additive 1,8-diiodooctane (DIO) or post-processed through thermal annealing treatment. Measurements were carried out using angle-resolved S K-edge NEXAFS (near-edge X-ray absorption fine structure) in total electron yield (TEY) and fluorescence yield (FY) detection modes. Two main transitions were observed at the S 1s NEXAFS spectra: S 1s → π* and S 1s → σ* (S-C). The observed dichroism pointed to a face-on orientation of the conjugated backbone, which was significantly increased for F8T2 films processed with DIO. Resonant Auger decay spectra were obtained and analyzed using the core-hole clock (CHC) method. An enhancement in the charge transfer process was observed for thermally annealed films, especially for samples processed with DIO, corresponding to an increase in film ordering. Furthermore, the investigated films were characterized using X-ray photoelectron spectroscopy, attesting to the presence of the thiophene unit in the samples and demonstrating that some of its sulfur atoms were positively polarized in the F8T2 films. All these experimental findings were compared with molecular dynamics (MD) simulations of film evaporation with and without DIO. The use of MD, together with mathematical modeling, was able to explain the major effects found in the experiments, including the polarization of sulfur atoms. The simultaneous use of powerful spectroscopic techniques and theoretical methods shed light on key aspects linking film morphology with fabrication procedures.

Selective identification of p-nitroaniline by bromine-mediated polarization of carbon dots.

A fluorometric method based on boron, bromide-codoped carbon dots (BBCNs) was developed for the first time for the highly selective detection of p-nitroaniline (PNA) in wastewater samples. It should be noted that the introduction of bromine greatly increases the molecular polarizability of the probe, which can regulate the energy level matching between the probe and PNA, resulting in the interaction between BBCNs and PNA. In the presence of PNA, the fluorescence of BBCNs is obviously quenched and accompanied by a red shift of the fluorescence band, which might be attributed to the formation of aggregates caused by the polar adsorption of BBCNs and PNA. It is beneficial for constructing a highly selective sensing platform for PNA determination compared to its isomers (o-nitroaniline and m-nitroaniline) through atomic bromine-mediated polarization of the BBCNs. With the help of this mechanism, an excellent linear range of 0.5-300 μM with a low detection limit of 0.24 μM toward PNA was obtained. This work further confirms that there is a significant relationship between the nature of doping elements and the optical and physicochemical properties of fluorescent materials.

Theoretical Study on ORR/OER Bifunctional Catalytic Activity of Axial Functionalized Iron Polyphthalocyanine.

Designing efficient ORR/OER bifunctional electrocatalysts is very significant for reducing energy consumption and environmental protection. Hence, we studied the ORR/OER bifunctional catalytic activity of iron polyphthalocyanine (FePPc) coordinated by a series of axial ligands which has different electronegative coordination atom (FePPc-L) (L = -CN, -SH, -SCH3, -SC2H5, -I, -Br, -NH2, -Cl, -OCH3, -OH, and -F) in alkaline medium by DFT calculations. Among all FePPc-L, FePPc-CN, FePPc-SH, FePPc-SCH3, and FePPc-SC2H5 exhibit excellent ORR/OER bifunctional catalytic activities. Their ORR/OER overpotential is 0.256 V/0.234 V, 0.278 V/0.256 V, 0.280 V/0.329 V, and 0.290 V/0.316 V, respectively, which are much lower than that of the FePPc (0.483 V/0.834 V). The analysis of the electronic structure of the above catalysts shows that the electronegativity of the coordination atoms in the axial ligand is small, resulting in less distribution of dz2, dyz, and dxz orbitals near Ef, weak orbital polarization, small charge and magnetic moment of the central Fe atom, and weak adsorption strength for *OH. All these prove that the introduction of axial ligands with appropriate electronegativity coordinating atoms can adjust the adsorption of catalyst to intermediates and modify the ORR/OER bifunctional catalytic activities. This is an effective strategy for designing efficient ORR/OER bifunctional electrocatalysts.

Can anti-Unruh effect survive the environment-induced interatomic interaction?

The entanglement generated for a uniformly accelerated two-atom system in vacuum during its evolution may increase with acceleration, while that for a static one in a thermal bath always decreases monotonically with temperature. This phenomenon is named as the anti-Unruh effect in terms of the entanglement generated. In this paper, we study the effects of the interatomic interaction induced by the electromagnetic vacuum fluctuations on the entanglement dynamics of two uniformly accelerated atoms. We show that the anti-Unruh phenomenon may exist or disappear depending critically on the configuration of the orientation of the atomic polarization and the directions of the uniform acceleration and the interatomic separation. This is in sharp contrast to the scalar-field case, in which the anti-Unruh phenomenon is always lost when the environment-induced interatomic interaction is considered.

(Invited) Electrosynthesis of Long-Chain Hydrocarbons and Oxygenates

The electroreduction of CO(2), driven by renewable electricity, can be used to sustainably generate synthetic fuels and chemical feedstocks. Long carbon chain molecules are of particular interest due to their high energy densities and utilities. However, to date, most of the CO(2) reduction products formed are limited to C2 and C3. Herein, we discuss the development of electrocatalysts for the reduction of CO(2) to long-chain oxygenates and hydrocarbons, and their underlying reaction mechanisms.CO(2) electroreduction has been previously reported to yield a range of carbonaceous products including alcohols, hydrocarbons and carboxylic acids. Interestingly, esters, an important family of organic compounds, have not been formed. We show how C3–C6 acetate esters could be produced from CO reduction in a membrane electrode assembly (MEA) cell. The near water-free reaction environment and the high local pH in the MEA played key roles in forming the esters with a Faradaic efficiency of 22 % and a current density up to −55 mA cm−2. We also disclose that inorganic nickel oxygenate (INO)-derived electrocatalysts can reduce CO2 to linear and branched C3-C6 hydrocarbons with Faradaic efficiencies up to 6.5%. We identified Niδ+ active sites which bind CO moderately. Our results show that Ni atom polarization to be important in hindering CO poisoning of nickel and thus facilitating CO2 reduction to a wider pool of valuable products.Finally, we show how MgAl layered double hydroxide (LDH) nanosheets ‘House-of-cards’ structures help to disperse CuO-derived Cu (OD-Cu) catalysts. The porous structures formed enhanced CO gas percolation through the catalyst layer. OD-Cu dispersed by the ‘House-of-cards’ structures catalysed CO electroreduction to C2+ products with a partial current density that is an order of magnitude higher than that shown by the unsupported OD-Cu.

Atomic Diffusion-Induced Polarization and Superconductivity in Topological Insulator-Based Heterostructures.

The proximity effect at a highly transparent interface of an s-wave superconductor (S) and a topological insulator (TI) provides a promising platform to create Majorana zero modes in artificially designed heterostructures. However, structural and chemical issues pertinent to such interfaces have been poorly explored so far. Here, we report the discovery of Pd diffusion-induced polarization at interfaces between superconductive Pd1+x(Bi0.4Te0.6)2 (xPBT, 0 ≤ x ≤ 1) and Pd-intercalated Bi2Te3 by using atomic-resolution scanning transmission electron microscopy. Our quantitative image analysis reveals that nanoscale lattice strain and QL polarity synergistically suppress and promote Pd diffusion at the normal and parallel interfaces, formed between Te-Pd-Bi triple layers (TLs) and Te-Bi-Te-Bi-Te quintuple layers (QLs), respectively. Further, our first-principles calculations unveil that the superconductivity of the xPBT phase and topological nature of the Pd-intercalated Bi2Te3 phase are robust against the broken inversion symmetry. These findings point out the necessity of considering the coexistence of electric polarization with superconductivity and topology in such S-TI systems.

Accurate and fast measurement of alkali-metal and noble-gas atoms spin polarizability based on frequency response in SERF co-magnetometer

Accurate and fast measurement of the spin polarizability of alkali-metal and noble-gas atoms in co-magnetometer is essential to improve the sensitivity of ultra-sensitive inertial measurements. We establish a frequency response model of K-Rb-21Ne spin strongly coupled ensembles, based on this we present a method for simultaneously measuring the spin polarization of 21Ne and Rb atoms. By applying magnetic field in y-direction oscillating at a fixed frequency, the z-axis main magnetic field value is changed linearly at the same time, the polarizability of Rb and 21Ne spins can be simultaneously obtained. The experimental results were highly consistent with analytical results. By applying a gradient magnetic field to amplify the effect of atomics depolarization, the self-compensating magnetic field points and atomic ensemble polarizability were measured three times continuously using our method and another method. The results proved that this method has fast measurement speed, high accuracy, and low influence on spin polarisation.

Permittivity from first principles

Dielectric properties of materials are generally introduced phenomenologically through empirical values of permittivity. While this approach is necessary for practical work, it must be recognized that it bypasses the question of whether it is possible to predict permittivity values from first principles and thus get a deeper grasp of the physics involved in bridging the microscopic system and its macroscopic properties. Theoretical frameworks to gain insight and to compute exactly permittivity values are desirable to understand the nuances that go into building this bridge. We introduce here such a theoretical model system to gain physical intuition on the microscopic origin of the permittivity. The system consists of electrons in a one-dimensional atomic chain in the presence of an external electric field, where each atom is a binding site. We first consider a single atom in an external field to study atomic polarization, justify the model, tune the parameters, and compare with perturbative approaches. We then consider the assembly of many such atoms in a periodic arrangement and study its band-structure, including explicitly the external electric field. Last, within this model we develop explicit formulas for the permittivity in terms of relevant physical parameters. Finally, we obtain a numerically value for the permittivity of the system for typical values of binding energy and electric field.

Machine learning aided accelerated prediction and experimental validation of functional properties of K1-xNaxNbO3-based piezoelectric ceramics

The functional properties of piezoelectric ceramics are vital to design materials for energy harvesting applications. In the present study, to accelerate the design process with prediction of functional properties for a composition, a machine learning (ML) model is developed, which predicts (ϵr, TC, d33) values for K1-xNaxNbO3(KNN)-based materials. Simultaneously, important features were identified which directly influence the functional properties such as Martynov and Batsanov (MB) electronegativity, ionic radii, atomic volume of elements, and atomic polarization. The ML model with the best performance is implemented to predict the functional properties of KNN-based ceramics. The measured functional properties namely, d33, TC and ϵr for hydrothermally synthesized KNN10 composition are found to be 131 pC/N, 415 °C and 428.4 respectively, which are consistent with the ML prediction. In addition, the proposed model has extended to predict the properties of KNN-ceramics with series doping of elements at A-site (lithium) and B-site (antimony), and it is in good agreement with the trend of experimental outcomes from literatures. Finally, this work discussed the feature-oriented guidelines for optimizing the synthesis of KNN ceramics.

Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations.

Accurate modeling of highly concentrated aqueous solutions, such as water-in-salt (WiS) electrolytes in battery applications, requires proper consideration of polarization contributions to atomic interactions. Within the force field molecular dynamics (MD) simulations, the atomic polarization can be accounted for at various levels. Nonpolarizable force fields implicitly account for polarization effects by incorporating them into their van der Waals interaction parameters. They can additionally mimic electron polarization within a mean-field approximation through ionic charge scaling. Alternatively, explicit polarization description methods, such as the Drude oscillator model, can be selectively applied to either a subset of polarizable atoms or all polarizable atoms to enhance simulation accuracy. The trade-off between simulation accuracy and computational efficiency highlights the importance of determining an optimal level of accounting for atomic polarization. In this study, we analyze different approaches to include polarization effects in MD simulations of WiS electrolytes, with an example of a Na-OTF solution. These approaches range from a nonpolarizable to a fully polarizable force field. After careful examination of computational costs, simulation stability, and feasibility of controlling the electrolyte properties, we identify an efficient combination of force fields: the Drude polarizable force field for salt ions and non-polarizable models for water. This cost-effective combination is sufficiently flexible to reproduce a broad range of electrolyte properties, while ensuring simulation stability over a relatively wide range of force field parameters. Furthermore, we conduct a thorough evaluation of the influence of various force field parameters on both the simulation results and technical requirements, with the aim of establishing a general framework for force field optimization and facilitating parametrization of similar systems.

Chloride induced mechanical degradation of ultra-high performance fiber-reinforced concrete: Insights from corrosion evolution paths

Chloride-induced corrosion of ultra-high-performance fiber-reinforced concrete (UHPFRC) inevitably affects structural durability. However, the process of multi-fiber corrosion and mechanical deterioration still lacks sufficient understanding. This work aims to reveal the fiber corrosion degradation mechanism from a microscopic to macroscopic view, applying multiple analytical analyses of atomic absorption spectrometry, SEM-EDS, nano-indentation, polarization, and macroscopic mechanical testing. Results show that the flexural strength of specimens decreases significantly with the increase of corrosion degree, and a clear reduction of up to 47% is found at a high corrosion degree. Elastic modulus and nano-hardness of corroded samples vary in a wide range of 30–189 GPa and 0.16–6.41 GPa. With the increase in fiber content, two distinctive corrosion mechanisms are proposed. The corrosion path deteriorates from fiber edge to inner by the invasion of erosive solution through the matrix at low contents (<2 vol%). Considering impurities, greater interfacial defects and macro-cell potential differences at high contents (≥2 vol%), another corrosion path originates from the fiber inner outward to the matrix. Fiber corrosion damages the fiber’s structural integrity and induces matrix deterioration, the micromechanics of the matrix along the fiber edge 20 μm decreases at least 10% more than the concrete matrix. This work firstly sheds light on the mechanical deterioration of UHPFRC from the perspective of fiber corrosion paths considering different initiation scenarios.

Magnetic properties of [Co/Cr]n/IrMn and [Fe/Pt]n/IrMn multilayers

Magnetic interactions of [Co/Cr]n/IrMn and [Fe/Pt]n/IrMn multilayers grown by magnetron sputtering were investigated by ferromagnetic resonance (FMR) and magnetometry. The phenomenological model used to determine the magnetic anisotropies parameters from the FMR data also revealed the presence of a rotatable anisotropy in the samples studied. The rotatable anisotropy field in [Co/Cr]n/IrMn multilayers can be associated to antiferromagnetic coupling between the Co and Cr layers, while in the case of [Fe/Pt]n/IrMn multilayers, the polarization of Pt atoms may account for the negative rotatable anisotropy.

Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties.

The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach that has been widely used to model electronic and optical response properties of atoms and molecules as well as polarization and dispersion interactions between them. Three effective parameters (frequency, mass, and charge) fully characterize the QDO Hamiltonian and are adjusted to reproduce response properties. However, the soaring success of coupled QDOs for many-atom systems remains fundamentally unexplained, and the optimal mapping between atoms/molecules and oscillators has not been established. Here we present an optimized parametrization (OQDO) where the parameters are fixed by using only dipolar properties. For the periodic table of elements as well as small molecules, our model accurately reproduces atomic (spatial) polarization potentials and multipolar dispersion coefficients, elucidating the high promise of the presented model in the development of next-generation quantum-mechanical force fields for (bio)molecular simulations.