Prediction of Henry’s law constants for CO2 and CH4 in levulinic acid via different Monte Carlo approaches
Enhancement of Complexation due to the Effect of a Bath: A van der Waals Complex in N2 Bath
The heat distribution of harmonically trapped single particles in active viscoelastic media
Optically trapped nanoparticle in a active viscoelastic medium.
Paper
Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models
Vibrational energy dynamics and the energy landscape of GLP-1R, a class B GPCR, are computed and analyzed. Important features that control energy flow in GLP-1R are identified and compared with those of a class A GPCR.
Two-dimensional ring polymer molecular dynamics determination of the MnO+ + H2/D2 reaction rates on a Δ-machine learned potential energy surface
Ring-polymer molecular dynamics rate coefficients for MnO+ + H2 reaction on a Δ-machine learning potential energy surface are in reasonably good agreement with experiment, they also reveal moderate nuclear quantum effects.
Screening of potential candidates for solid electrolyte interphase materials for lithium-ion batteries through a data-driven approach
Material property prediction through machine learning has emerged as a revolutionary approach for diminishing hardships in the design of optimal materials for practical applications.
Substituent Effects on the Supramolecular Arrangement in Bio-Inspired Chlorin Nanotubes
Are supramolecular synthons stable as discrete units? Results from a series of salts of 4-(4-hydroxyphenylazo)benzoic acid and its derivatives with aminopyridines
Are supramolecular synthons stable as discrete units? Results from a series of salts of 4-(4-hydroxyphenylazo)benzoic acid and its derivatives with aminopyridines.
Paper
Quantum dynamics of C10H− in the interstellar medium: inelastic collisions with He and formation reaction from the HC10H/H− reactants
C10H− is the longest ever observed carbon-chain anion in a molecular cloud. It is here investigated to obtain from quantum treatments its rotational inelastic dynamics with He and its formation reaction from H−/HC10H as reagents.
Unraveling the structural origins of stimulated emission redshift in cyanine dye 1122C: a combined AIMD and machine learning study
1122C undergoes ultrafast trans–cis photoisomerization, but its excited-state dynamics remain unclear. AIMD reproduces the stimulated emission (SE) spectrum. Using machine learning, we identified structural deformations driving SE redshift.
The puzzle of high lifetime and low stabilization of HO3˙: rationalization and prediction
A crucial puzzle in atmospheric chemistry is the long lifetime of HO3˙ despite its low stabilization energy. Our calculations suggest that the solution to this puzzle is linked to the non-RRKM effect due to cis–trans isomerization.
Mechanistic insights into neosilyllithium-catalyzed hydroboration of nitriles, aldehydes, and esters: a DLPNO-CCSD(T) study
DLPNO-CCSD(T) calculations were performed to unravel the mechanistic insights and the origins of substrate-dependent reactivity of neosilyllithium-catalyzed hydroboration of nitriles, aldehydes, and esters.
Unveiling the effect of choline chloride on hydrophobic association of methane
Addition of the choline chloride enhances the hydrophobic association of methane molecules and promotes the formation of compact aggregates compared to the neat water.
Optical gaps of F-center defects in LiF using many-body methods
The optical gaps of surface and bulk F-center defects are investigated using an efficient single-pole many-body method. Surface defect exhibits a reduced optical gap versus bulk due to weaker confinement effects and enhanced lattice relaxation.
Synergistic cyclic cooperativity governs the strength of chalcogen, pnictogen and tetrel bonds in microhydrated clusters
The synergetic cyclic cooperativity contributions determine the strength of non-covalent bonds in microhydrated clusters of CO2, N2O and SO2.
Construction of first-principles-based adiabatic and diabatic Hamiltonians for the TiO68− unit of the BaTiO3 crystal: photoemission spectra and ferroelectricity
PJT coupling between the 1A1g and 1T1u states in BaTiO3 through t1u normal modes leads to a symmetry-breaking distortion yielding spontaneous polarization and typical photoemission spectra.
About this collection
Professor Narayanasami Sathyamurthy’s influence on theoretical chemistry research in India, particularly in chemical reaction dynamics, is profound and far-reaching. When he joined the Indian Institute of Technology (IIT) Kanpur in 1978, he was the sole researcher in this field in the country. Today, numerous research groups, many led by his former group members or their students, are conducting pioneering work on various aspects of chemical dynamics at top institutions across India. His scientific legacy is both deep and lasting, and he has played a pivotal role in shaping the landscape of theoretical and computational chemistry research in India.
This special collection in PCCP celebrates his distinguished career and showcases research in theoretical and computational chemistry focused on the structure and dynamics of chemical systems. Topics of interest include, but are not limited to:
- Molecular reaction dynamics (experimental, computational and theoretical work)
- Computational chemical dynamics
- Statistical mechanics of condensed matter and biomolecular systems
- Potential energy surfaces and free energy landscapes
- Electronic structure theory and computation
Guest Editors:
Ashwani K. Tiwari (IISER Kolkata, India), Balakrishnan Naduvalath (University of Nevada, Las Vegas, USA), R. S. Swathi (IISER Thiruvananthapuram, India), Neelanjana Sengupta (IISER Kolkata, India)