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

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

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

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

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

Ab Initio Quantum Mechanical Description of Noncovalent Interactions at Its Limits: Approaching the Experimental Dissociation Energy of the HF Dimer

(2014) Jan Řezáč et al.   Journal of Chemical Theory and Computation

A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen, and Dihydrogen Bonds

(2014) Neetha Mohan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Equilibrium and Rate Constants, and Reaction Mechanism of the HF Dissociation in the HF(H2O)7 Cluster by ab Initio Rare Event Simulations

(2013) Alin Marin Elena et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Hydrated Acid Clusters

(2011) Kenneth R. Leopold   Annual Review of Physical Chemistry

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

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

Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters

(2011) Harald Forbert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Improved minima-hopping. TIP4P water clusters, (H2O)n with n⩽37

(2009) Sergey Kazachenko et al.   CHEMICAL PHYSICS LETTERS

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

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

Stereographic projection path integral simulations of (HCl)n clusters (n=2–5): Evidence of quantum induced melting in small hydrogen bonded networks

(2008) Michael W. Avilés et al.   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