Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations

Two-Step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters

(2023) Mini Bharati Ahirwar et al.   Journal of Physical Chemistry A

Fragments‐in‐fragments method for efficient and reliable estimates of individual hydrogen bond energies in large molecular clusters

(2023) Mini Bharati Ahirwar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Short-Range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters

(2023) Mini Bharati Ahirwar et al.   Journal of Physical Chemistry A

Energetic Ordering of Hydrogen Bond Strengths in Methanol‐Water Clusters: Insights via Molecular Tailoring Approach

(2022) Deepak Patkar et al.   CHEMPHYSCHEM

A Tug of War between the Self‐ and Cross‐associating Hydrogen Bonds in Neutral Ammonia‐Water Clusters: Energetic Insights by Molecular Tailoring Approach

(2022) Deepak Patkar et al.   CHEMPHYSCHEM

Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy

(2021) Milind M. Deshmukh et al.   MOLECULES

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

(2021) Mini Bharati Ahirwar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)n, n = 3 to 8, Revealed by the Molecular Tailoring Approach

(2021) Deepak Patkar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of hydrogen bond strengths and cooperativity in self- and cross-associating cyclic (HF)m(H2O)n (m + n = 2 to 8) clusters

(2021) Deepak Patkar et al.   NEW JOURNAL OF CHEMISTRY

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

Interacting Quantum Atoms—A Review

(2020) José Manuel Guevara-Vela et al.   MOLECULES

A Pragmatic Many-Body Approach for Economic MP2 Energy Estimation of Molecular Clusters

(2019) Subodh Sudhir Khire et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Peptide-Driven Charge-Transfer Organogels Built from Synergetic Hydrogen Bonding and Pyrene-Naphthalenediimide Donor-Acceptor Interactions

(2018) Silvia Bartocci et al.   CHEMISTRY-A EUROPEAN JOURNAL

Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules

(2018) Subodh S. Khire et al.   JOURNAL OF CHEMICAL PHYSICS

Water Determines the Structure and Dynamics of Proteins

(2016) Marie-Claire Bellissent-Funel et al.   CHEMICAL REVIEWS

How Many Water Molecules Does it Take to Dissociate HCl?

(2016) Alba Vargas-Caamal et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

(2016) Nityananda Sahu 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

Two-Dimensional Nanoporous Networks Formed by Liquid-to-Solid Transfer of Hydrogen-Bonded Macrocycles Built from DNA Bases

(2015) Nerea Bilbao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Analysis of hydrogen bond energies and hydrogen bonded networks in water clusters (H2O)20 and (H2O)25 using the charge-transfer and dispersion terms

(2014) Suehiro Iwata   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

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

Core ionization of Na+ microsolvated in water and ammonia

(2009) Nikolai V. Kryzhevoi et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev et al.   Journal of Chemical Theory and Computation

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

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

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

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