Research
Research
Research
Research
57+ open-access research outputs.
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge was issued to the comm…
UGA-SSMRPT2, the spin-free perturbative analogue of Mukerjee's State-Specific Multireference Coupled Cluster Theory (MkMRCC) is known to be successful for size-extensive and intruder-free construction…
For glymes of general formula CH3O(CH2CH2O)uCH3, with u = 1, 2, 3, 4, the densities of the (2-propanol + glyme) systems at temperatures ranging from (293.15 to 303.15) K and at pressure 0.1 MPa were d…
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interactions. Accurate modeli…
The Great Salt Lake (Utah, USA) is reducing in size, which raises several ecological concerns, including the effect of an increasing area of dry playa exposed by the retreating lake. This study focuse…
This is a continuation of the previous work (arXiv:2403.10128). Additional aspects such as linear combinations of projections and hash-table canonicalizations are described. Implementations of the gen…
In this work, we introduce several approximations of the Iterative Stockholder Analysis (ISA) method based on exponential basis functions. These approximations are categorized into linear and non-line…
Excess molar enthalpies, $H_{\text{m}}^{\text{E}}$, at 298.15 K and 0.1 MPa have been measured by means of a Tian-Calvet microcalorimeter for the systems benzylamine (phenylmethanamine) + heptane, or …
Data on density, $\rho$, speed of sound, $c$, and refractive index, $n_{\text{D}}$, of binary systems containing N,N-dimethylacetamide (DMA) + N-propylpropan-1-amine (DPA) or + butan-1-amine (BA) at 2…
In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Linear approximation o…
Vibrational coherences in ultrafast pump-probe (PP) and 2D electronic spectroscopy (2DES) provide insight into the excited state dynamics of molecules. Femtosecond coherence spectra (FCS) and 2D beat …
A general-order open-shell coupled-cluster method based on spatial orbitals is formulated. The method is an extension of the partial-spin adaptation (PSA) scheme from Janssen and Schaefer (Theor. Chim…
Densities, $\rho$, and speeds of sound, $u$, of 2-propanone + aniline, + N-methylaniline, or + pyridine systems have been measured at (293.15, 298.15 and 303.15) K and atmospheric pressure using a vib…
Densities, $\rho$ , and speeds of sound, $u$, of 2-propanone + dipropylamine,+ dibutylamine or + triethylamine systems have been measured at (293.15, 298.15 and 303.15) K and atmospheric pressure usin…
A computational study of liquid water when the system is coupled with a (model) Fabry-Perot cavity is reported. At this end, the Cavity Born-Oppenheimer Molecular Dynamics approach proposed recently (…
In this paper, we quantify weak protein protein interactions in solution using Cross-Interaction Chromatography (CIC) and Surface Plasmon Resonance (SPR) and demonstrate that they can be modulated by …
Transient absorption (TA) spectroscopy has long been an invaluable tool for determining the energetics and dynamics of excited states in atomic, molecular, and solid-state systems. When pump pulse int…
The NMR spectroscopy of spin-1/2 nuclei with low gyromagnetic ratio is challenging, due to the low NMR signal strength. Methodology for the rapid acquisition of $^{103}$Rh NMR parameters is demonstrat…
1H spin-lattice relaxation experiments have been performed for water - Bovine Serum Al-bumin (BSA) mixtures including 20% wt and 40% wt of BSA. The experiments have been carried out in a frequency ran…
Astrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular colli…
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