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Koopmans-Compliant Functionals and Potentials and Their Application to the GW...
Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a... -
Gas transport across carbon nitride nanopores: a comparison of van der Waals ...
C2N is an ordered two-dimensional carbon nitride with a high density (1.7 × 10^14 cm−2) of 3.1 Å-sized nanopores, making it promising for high-flux gas sieving for... -
Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling...
The bifunctional mechanism for the oxygen evolution reaction (OER) involving two distinct reaction sites is studied through the computational hydrogen electrode method for a set... -
Heteroatom oxidation controls singlet-triplet energy splitting in singlet fis...
Singlet fission (SF) is a promising multiexciton-generating process. Its demanding energy splitting criterion - that the S1 energy must be at least twice that of T1 - has... -
Unified picture of lattice instabilities in metallic transition metal dichalc...
Transition metal dichalcogenides (TMDs) in the 1T polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge-density waves (CDWs) when... -
Designing Singlet Fission Candidates from Donor-Acceptor Copolymers
Singlet Fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular... -
High-performance NiOOH/FeOOH electrode for OER catalysis
The outstanding performance of NiOOH/FeOOH-based oxygen evolution reaction (OER) catalysts is rationalized in terms of a bifunctional mechanism involving two distinct active... -
Impact of quantum-chemical metrics on the machine learning prediction of elec...
Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain... -
Prediction of yield strength in refractory body-centered-cubic High Entropy A...
Energy efficiency is motivating the search for new high-temperature metals. Some new body-centered-cubic random multicomponent "high entropy alloys (HEAs)" based on refractory... -
Vanadium is an optimal element for strengthening in both fcc and bcc high-ent...
The element Vanadium (V) appears unique among alloying elements for providing high strengthening in both the fcc Co-Cr-Fe-Mn-Ni-V and bcc Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr high-entropy... -
Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Se...
Accurately describing intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has resulted in numerous benchmark databases over the past... -
Optimizing the thermodynamics and kinetics of the triplet-pair dissociation i...
Singlet fission (SF) is a two-step process in which a singlet splits into two triplets throughout the so-called correlated triplet-pair (1TT) state. Intramolecular SF (iSF)... -
Hidden bulk and surface effects in the spin polarization of the nodal-line se...
In the present record we provide the data obtained in ARPES experiments and input/output files of Quantum ESPRESSO calculations used in the publication entitled as this record.... -
Medium-range structure of vitreous SiO2
Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO2 to determine to what extent these spectra provide information about the... -
Elucidating the structure-dependent selectivity towards methane and ethanol o...
Understanding the catalyst compositional and structural features that control selectivity is of uttermost importance to target desired products in chemical reactions. In this... -
Yield strength and misfit volumes of NiCoCr and implications for short-range-...
The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault energy, etc, some of which... -
Crystal field, ligand field, and interorbital effects in two-dimensional tran...
Two-dimensional (2D) transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as 1T and 1H, depending on the coordination sphere of the transition metal... -
Evidence of large polarons in photoemission band mapping of the perovskite se...
Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of... -
Finite-temperature materials modeling from the quantum nuclei to the hot elec...
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale that are complementary to the macroscopic observables that can be... -
Using collective knowledge to assign oxidation states
Knowledge of the oxidation state of a metal centre in a material is essential to understand its properties. Chemists have developed several theories to predict the oxidation...