Theoretical Chemistry Accounts
Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives
Density functional study of substituted (–SH, –S, –OH, –Cl) hydrated ions of Hg2+
Density functional theory studies on the Diels–Alder reaction of [3]dendralene with C60: an attractive approach for functionalization of fullerene
Effect of monomeric sequence on transport properties of d-glucose and ascorbic acid in poly(VP-co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
From quantum mechanics to force fields: new methodologies for the classical simulation of complex systems
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
Is there an exact potential energy surface?
New insights into the mechanism of the Schiff base formation catalyzed by type I dehydroquinate dehydratase from S. enterica
State-specific complete active space multireference Møller–Plesset perturbation approach for multireference situations: illustrating the bond breaking in hydrogen halides
Structural features and binding free energies for non-covalent inhibitors interacting with immunoproteasome by molecular modeling and dynamics simulations
Theoretical simulations of the vibrational predissociation spectra of H 5 + and D 5 + clusters
Theoretical study on the structures and electronic properties of oligo(p-phenylenevinylene) carboxylic acid and its derivatives: effects of spacer and anchor groups
Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies
Variationally determined electronic states for the theoretical analysis of intramolecular interaction: I. Resonance energy and rotational barrier of the C–N bond in formamide and its analogs
Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature
Wave-packet propagation study of the early-time non-adiabatic dissociation dynamics of NH3Cl: Diabatic picture, effects of isotope substitution and varying the initial vibration levels