Partition potential for hydrogen bonding in formic acid dimers

On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes

(2018) Yuezhi Mao et al.   Journal of Chemical Theory and Computation

Partition-DFT on the water dimer

(2017) Sara Gómez et al.   JOURNAL OF CHEMICAL PHYSICS

Dimers of formic acid: Structures, stability, and double proton transfer

(2017) Paola Farfán et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments

(2017) Tianyu Zhu et al.   Journal of Chemical Theory and Computation

Quantum Embedding Theories

(2016) Qiming Sun et al.   ACCOUNTS OF CHEMICAL RESEARCH

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1–4-mode subspaces

(2016) Chen Qu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

(2015) Alisa Krishtal et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Anti-Electrostatic Hydrogen Bonds

(2014) Frank Weinhold et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Density-Based Partitioning Methods for Ground-State Molecular Calculations

(2014) Jonathan Nafziger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structures, energies, and bonding in the water heptamer

(2013) Nancy Acelas et al.   JOURNAL OF CHEMICAL PHYSICS

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer

(2012) F. Kollipost et al.   JOURNAL OF CHEMICAL PHYSICS

Dimers of the Higher-Energy Conformer of Formic Acid: Experimental Observation

(2012) Kseniya Marushkevich et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural studies of the water pentamer

(2011) Frank Ramírez et al.   CHEMICAL PHYSICS LETTERS

What Is the Covalency of Hydrogen Bonding?

(2011) Sławomir Janusz Grabowski   CHEMICAL REVIEWS

Potential-functional embedding theory for molecules and materials

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular binding energies from partition density functional theory

(2011) Jonathan Nafziger et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Transferability of Atomic Properties in Molecular Partitioning: A Comparison

(2010) Yu Zhang et al.   Journal of Chemical Theory and Computation

Structural Studies of the Water Hexamer

(2010) Gina Hincapié et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Partition density-functional theory

(2010) Peter Elliott et al.   PHYSICAL REVIEW A

The hydrogen bond

(2008) A.D. Buckingham et al.   CHEMICAL PHYSICS LETTERS

Structural studies of the water tetramer

(2008) Jhon F. Pérez et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY