Importance of translational jump in diffusion of hydrophobic solute in supercooled water: Solute size dependence

Exfoliation and dispersion of 2D materials in polar solvents: A molecular simulation approach

QM/MM-MD simulation of the catalytic hydrolysis of L-captopril by microbial enzyme DapE

Analytical treatment to Helium isoelectronic ions via Green function expansion of Coulomb interactions: perturbation calculations of ground-state energies with Hydrogenic orbitals

Computational investigation of dissociative electron attachment to ammonia

Ab initio study of hydrogen storage in lithium grafted metal-graphyne framework

Comparison of TDDFT and multireference treatment of ground and excited states of Fe(II) ammonia octahedral complex

Investigating the effect of circularly polarized electric field on spatially extended Gray-Scott Model

Molecular memory and dynamic cooperativity in monomeric enzymes

Comparative oxidative ability of iron(III)-iodosylarene vs. high-valent iron(IV/V)-oxo species: Is lower oxidation state a key to enhance selectivity in organic transformations?

Chemical reactivity profile and bonding nature of cadmium chalcogenides fullerene

X4Mg3 in XkMg3 (X = B, Al, Ga, In, Tl; k = 1-6) cluster series: Magic units for potential assembly

Interactions between CD44 and HA16: An investigation on multiple binding modes of the complex by using molecular dynamics simulation studies

Ultrafast intersystem crossing in naphthalene diimides: Involvement of higher triplet states

A systematic investigation of acetylene hydrohalogenation catalyzed by gold cluster via density functional theory

Free energy calculations of alanine tripeptide in explicit water using temperature accelerated sliced sampling

H2O dissociation on step Ni(211) surface: Mode selectivity under vibrational adiabaticity

Pressure effects on solvation structure and dynamics in mixture of cis and trans-Nmethylformamide in a protic and aprotic polar solvent

Density Functional Theory study on the formation of the active catalysts in palladium catalyzed reaction

Comparative study of the efficiency of Au, Ag, Pd and Pt based mono and bimetallic trimer clusters for the CO oxidation reaction

Does semihydrogenated graphene on lattice matched transition metal substrates has a uniform hydrogen adsorption pattern?

Quantitative assessment of amylose dimerization process across force fields

Genotoxicity QSAR (Geno-QSAR) models for the safety prioritization of specialty chemicals

Single-molecule kinetics of an enzyme in the phosphorylation-dephosphorylation cycle

Transition state ensemble in salt induced protein folding follows Hammond's postulate

^{Characterization of conformational ensemble of C-terminally truncated-synuclein in aqueous solution by atomistic molecular dynamics simulations}

^{A new model system preparation approach for ONIOM: Accurate estimation of energies and forces of molecules with -bonds}

First principles investigation of atomic gold dispersed g-C3N4 as an active catalyst for CO oxidation reaction

Encapsulation of He clusters into carbon nanotubes: A modeling strategy based on continuum approximation and particle swarm optimization