Ab initio investigation of benzene clusters: Molecular tailoring approach

On the applicability of fragmentation methods to conjugated π systems within density functional framework

(2010) Sachin D. Yeole et al.   JOURNAL OF CHEMICAL PHYSICS

Directionality and site selectivity of N⋯Cl halogen bonding in two azaaromatic chloride crystals

(2010) Yi-Min Zhu et al.   JOURNAL OF MOLECULAR STRUCTURE

The cooperativity of cation–π and π–π interactions

(2009) Dolly Vijay et al.   CHEMICAL PHYSICS LETTERS

Ab initio study on (CO2)nclusters via electrostatics- and molecular tailoring-based algorithm

(2009) K. V. Jovan Jose et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Halogen-Bonded Supramolecular Assemblies Based on Phenylethynyl Pyridine Derivatives: Driving Crystal Packing through Systematic Chemical Modifications

(2008) Tanya Shirman et al.   CRYSTAL GROWTH & DESIGN

An appraisal of Poincaré–Hopf relation and application to topography of molecular electrostatic potentials

(2008) D. Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)n clusters

(2008) Jovan Jose K. V. et al.   JOURNAL OF CHEMICAL PHYSICS

Enabling ab initio Hessian and frequency calculations of large molecules

(2008) Anuja P. Rahalkar et al.   JOURNAL OF CHEMICAL PHYSICS

MeTA studio: A cross platform, programmable IDE for computational chemist

(2008) V. Ganesh   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach

(2008) M. Elango et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Cooperativity of Cation−π and Hydrogen Bonding Interactions

(2008) Dolly Vijay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes

(2008) Erich Goll et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions

(2008) Rafał A. Bachorz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Induction Energies for Small Organic Molecules:  1. Theory

(2007) Alston J. Misquitta et al.   Journal of Chemical Theory and Computation

Complete basis set limit ofAb initio binding energies and geometrical parameters for various typical types of complexes

(2007) Seung Kyu Min et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The role of aromatic residues in the hydrophobic core of the villin headpiece subdomain

(2002) Benjamin S. Frank et al.   PROTEIN SCIENCE