Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters

Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy

(2021) Milind M. Deshmukh et al.   MOLECULES

Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 8

(2020) Mini Bharati Ahirwar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dissecting C−H∙∙∙π and N−H∙∙∙π Interactions in Two Proteins Using a Combined Experimental and Computational Approach

(2019) Jia Wang et al.   Scientific Reports

Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes

(2016) Jann A. Frey et al.   CHEMICAL REVIEWS

Cooperativity in Noncovalent Interactions

(2016) A. Subha Mahadevi et al.   CHEMICAL REVIEWS

Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters

(2016) Gurmeet Singh et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters

(2016) Nityananda Sahu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level

(2015) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemical Investigations on Molecular Clusters

(2014) Shridhar R. Gadre et al.   CHEMICAL REVIEWS

C–H···π Interactions and the Nature of the Donor Carbon Atom

(2014) Brijesh Kumar Mishra et al.   JOURNAL OF ORGANIC CHEMISTRY

Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

(2014) Evangelos Miliordos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental Study of the Cooperativity of CH−π Interactions

(2014) Chen Zhao et al.   ORGANIC LETTERS

Supramolecular step in design of nonlinear optical materials: Effect of π…π stacking aggregation on hyperpolarizability

(2013) Kyrill Yu Suponitsky et al.   JOURNAL OF CHEMICAL PHYSICS

Two-step evaluation of binding energy and potential energy surface of van der Waals complexes

(2012) Milind M. Deshmukh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydrogen Bond Energies and Cooperativity in Substituted Calix[n]arenes (n = 4, 5)

(2012) Jayshree K. Khedkar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring

(2012) Jonathan P. Furtado et al.   Journal of Physical Chemistry Letters

Molecular cluster building algorithm: Electrostatic guidelines and molecular tailoring approach

(2011) Sachin D. Yeole et al.   JOURNAL OF CHEMICAL PHYSICS

Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers

(2011) Milind M. Deshmukh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

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

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

Ab initio investigation of benzene clusters: Molecular tailoring approach

(2010) A. Subha Mahadevi et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method

(2010) Anuja P. Rahalkar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

What is Cooperativity?

(2009) Christopher A. Hunter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Engineering discrete stacks of aromatic molecules

(2009) Jeremy K. Klosterman et al.   CHEMICAL SOCIETY REVIEWS

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

Estimation of N−H···O═C Intramolecular Hydrogen Bond Energy in Polypeptides

(2009) Milind M. Deshmukh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory

(2008) Andreas Heßelmann   JOURNAL OF CHEMICAL PHYSICS

Intramolecular Hydrogen Bonding and Cooperative Interactions in Carbohydrates via the Molecular Tailoring Approach

(2007) Milind M. Deshmukh et al.   JOURNAL OF PHYSICAL CHEMISTRY A