Research
Research
Research
Research
39+ open-access research outputs.
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurfa…
Despite major advances in oncology, many chemotherapeutic agents still cause severe side effects that reduce quality of life, motivating new approaches for early detection and targeted elimination of …
Building on our prior work, where our team transcended self assembled molecular monolayers (SAMs) research from a 2D configuration to 3D structured materials and successfully introduced the molecular …
In photocatalysis, the reusability limit of catalysts can contribute to secondary pollution, posing ecological risks. Addressing this, the present study explores the integration of additive manufactur…
We present a 3D-printing-based design to produce wire-guided liquid microfilms that can be used for versatile spectroscopic applications. We demonstrate the ability of our instrument to provide optica…
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential method…
Substituting load-bearing tissues requires hydrogels with rapid processability, excellent mechanical strength and fatigue resistance. Conventional homogeneously polymerized hydrogels with short-chains…
Chemiresistive materials, which alter their electrical resistance in response to interactions with surrounding chemicals, are valued for their robustness, rapid detection ability and high sensitivity.…
Diamond is increasingly popular because of its unique material properties. Diamond defects called nitrogen vacancy (NV) centers allow measurements with unprecedented sensitivity. However, to achieve i…
Sodium-ion batteries have garnered significant attention as a potentially low-cost alternative to lithium-ion batteries, which have experienced supply shortages and pricing volatility of key minerals.…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase…
Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of saline aquifers is crit…
The Kohn-Sham method uses a single model system, and corrects it by a density functional the exact user friendly expression of which is not known and is replaced by an approximated, usable, model. We …
We present a new variation of Young's double-slit formula for polarization-averaged molecular-frame photoelectron angular distributions (PA-MFPADs) of hetero-diatomic molecules, which may be used to e…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis use…
Additive manufacturing, called 3D printing, starts to play an unprecedented role in developing many applications in industrial or personalized products. The conductive composite structures require add…
Heterostructures constructed from two-dimensional building blocks have shown promise for field-effect transistors, memory devices, photosensors and other electronic applications1,2. 2D nanosheet cryst…
Cold collisions serve as a very sensitive probe of the interaction potential. In the recent study of Klein et al. (Nature Phys. 13, 35-38 (2017)) the one-parameter scaling of the interaction potential…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a s…
Studying the freezing of saltwater on a molecular level is of fundamental importance for improving freeze desalination techniques. Here, we investigate the freezing process of NaCl solutions using a c…
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