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Coherent control, a central concept in physics and chemistry, has sparked significant interest due to its ability to fine-tune interference effects in atoms and individual molecules for applications ranging from light-harvesting complexes…
Recent developments in nanoscale experimental techniques made it possible to utilize single molecule junctions as devices for electronics and energy transfer with quantum coherence playing an important role in their thermoelectric…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
Based on the self-consistent $T$-matrix approximation, the quantum interference (QI) effect is studied with the diagrammatic technique in weakly-disordered two-dimensional crystals with nearly half-filled bands. In addition to the usual…
Molecular Communication (MC) utilizes chemical molecules to transmit information, introducing innovative strategies for pharmaceutical interventions and enhanced immune system monitoring. This paper explores Molecular communication based…
An unresolved challenge facing electronics at a few-nm scale is that resistive channels start leaking due to quantum tunneling. This affects the performance of nanoscale transistors, with single-molecule devices displaying particularly low…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
We lay the foundation for a quantum algorithmic framework to analyse fixed-structure chemical reaction networks (CRNs) using quantum random walks (QRWs) via electrical circuit theory. We model perturbations to CRNs, such as, species…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Destructive quantum interference in single molecule electronics is an intriguing phe- nomenon; however, distinguishing quantum interference effects from generically low transmission is not trivial. In this paper, we discuss how quantum…
Quantum coherence profoundly alters classical thermodynamic expectations by modifying the structure and accessibility of probability distributions. Classically, transitions to lower-entropy states (local second-law violations) are…
Quantum error mitigation (QEM) strategies are essential for improving the precision and reliability of quantum chemistry algorithms on noisy intermediate-scale quantum devices. Reference-state error mitigation (REM) is a cost-effective…
Due to their rich level structure, molecules are well-suited for probing time variation of fundamental constants, precisely measuring parity violation and time-reversal non-invariance effects, studying quantum mechanical aspects of chemical…
Decoherence and gate errors severely limit the capabilities of state-of-the-art quantum computers. This work introduces a strategy for reference-state error mitigation (REM) of quantum chemistry that can be straightforwardly implemented on…
Quantum criticality is the intriguing possibility offered by the laws of quantum mechanics when the wave function of a many-particle physical system is forced to evolve continuously between two distinct, competing ground states. This…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Science is rich in abstract concepts that capture complex processes in astonishingly simple ways. A prominent example is the reduction of molecules to simple graphs. This work introduces a design principle for parametrized quantum circuits…
The synthesis of molecular magnets has undergone rapid progress in recent years. Each of the identical molecular units can contain as few as two and up to several dozens of paramagnetic ions (spins). Although these materials appear as…
Quantitative Magnetic Resonance Imaging (qMRI) provides researchers insight into pathological and physiological alterations of living tissue, with the help of which researchers hope to predict (local) therapeutic efficacy early and…
We analyze the effects of quantum correlations, such as entanglement and discord, on the efficiency of phase estimation by studying four quantum circuits that can be readily implemented using NMR techniques. These circuits define a standard…