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

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

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

Role of Intermolecular Charge Fluxes in the Hydrogen-Bond-Induced Frequency Shifts of the OH Stretching Mode of Water

(2021) Hajime Torii et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy

(2021) Milind M. Deshmukh et al.   MOLECULES

Effective Two-Body Interactions

(2021) Cameron Mackie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level

(2021) Subodh S. Khire et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Quantum chemical accuracy from density functional approximations via machine learning

(2020) Mihail Bogojeski et al.   Nature Communications

Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds

(2019) Mark A. Boyer et al.   Journal of Physical Chemistry Letters

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

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

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

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

Electron Solvation in Liquid Ammonia: Lithium, Sodium, Magnesium, and Calcium as Electron Sources

(2016) Vitaly V. Chaban et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogen bond cooperativity and anticooperativity within the water hexamer

(2016) José Manuel Guevara-Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Chemical Investigations on Molecular Clusters

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

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

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

(2013) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics of Solvated Electrons in Clusters

(2012) Ryan M. Young et al.   CHEMICAL REVIEWS

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