4.6 Article

Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Microsolvation of heavy halides

Yuly Chamorro et al.

Summary: This study investigates how intermolecular interactions stabilize heavy halides microsolvated with water molecules, utilizing a random search algorithm and pseudopotentials at relativistic levels of theory. The research highlights the role of local minima in reproducing experimentally measured properties and reports sequential hydration enthalpies for astatide for the first time in scientific literature. Both closed shell (ionic, long range) and intermediate character interactions contribute to stabilizing the clusters, with the ability of water molecules to donate or accept electron density dictating the nature and strength of hydrogen bonds in solvation shells. Binding energies and molecular geometries are shown to be more influenced by electron correlation rather than relativistic effects.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)

Review Chemistry, Multidisciplinary

Recent developments in symmetry-adapted perturbation theory

Konrad Patkowski

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)

Article Chemistry, Physical

NWChem: Past, present, and future

E. Apra et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Spectroscopic Signatures of Mode-Dependent Tunnel Splitting in the Iodide-Water Binary Complex

Justin J. Talbot et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Article Chemistry, Physical

Reinterpreting π-stacking

Kevin Carter-Fenk et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Multidisciplinary

Electrostatics does not dictate the slip-stacked arrangement of aromatic π-π interactions

Kevin Carter-Fenk et al.

CHEMICAL SCIENCE (2020)

Article Chemistry, Physical

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

Mark A. Boyer et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Review Physics, Multidisciplinary

Chemical accuracy in modeling halide ion hydration from many-body representations

Francesco Paesani et al.

ADVANCES IN PHYSICS-X (2019)

Article Chemistry, Physical

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

Farnaz Heidar-Zadeh et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Article Chemistry, Organic

Steric attraction: not by dispersion alone

Ganna Gryn'ova et al.

BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY (2018)

Article Chemistry, Physical

Reply to Comment on 'Natural Bond Orbitals and the Nature of the Hydrogen Bond'

Anthony J. Stone et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Editorial Material Chemistry, Physical

Comment on Natural Bond Orbitals and the Nature of the Hydrogen Bond

F. Weinhoid et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Article Chemistry, Physical

Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies

Manoj K. Kesharwani et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions

Nico Holmberg et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Multidisciplinary

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3

Saswata Dasgupta et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)

Article Chemistry, Physical

Natural Bond Orbitals and the Nature of the Hydrogen Bond

Anthony J. Stone

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Chemistry, Physical

An optimized charge penetration model for use with the AMOEBA force field

Joshua A. Rockers et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

On the role of charge transfer in halogen bonding

Jan Rezac et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions

Daniel J. Arismendi-Arrieta et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2016)

Article Chemistry, Physical

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions

Ka Un Lao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

Rovibrational energy levels of the F-(H2O) and F-(D2O) complexes

Janos Sarka et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Chemistry, Multidisciplinary

Why are Hydrogen Bonds Directional?

Abhishek Shahi et al.

JOURNAL OF CHEMICAL SCIENCES (2016)

Article Chemistry, Physical

Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory

Ka Un Lao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao et al.

MOLECULAR PHYSICS (2015)

Article Chemistry, Physical

A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case

Enrico Ronca et al.

CHEMPHYSCHEM (2014)

Article Chemistry, Physical

Rovibrational levels and wavefunctions of Cl-H2O

Xiao-Gang Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

Trent M. Parker et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Review Physics, Applied

A brief review of Badger-Bauer rule and its validation from a first- principles approach

Ram S. Bhatta et al.

MODERN PHYSICS LETTERS B (2014)

Article Spectroscopy

Ab initio potential energy and dipole moment surfaces of the F-(H2O) complex

Eugene Kamarchik et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)

Review Chemistry, Multidisciplinary

Energy Component Analysis of π Interactions

C. David Sherrill

ACCOUNTS OF CHEMICAL RESEARCH (2013)

Article Chemistry, Physical

Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

T. Verstraelen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

Alston J. Misquitta

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

Yue Shi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Multidisciplinary

Are Halogen Bonded Structures Electrostatically Driven?

Anthony J. Stone

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Review Chemistry, Multidisciplinary

Constrained Density Functional Theory

Benjamin Kaduk et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol plus SAPT with Empirical Dispersion

Ka Un Lao et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Review Chemistry, Multidisciplinary

Wavefunction methods for noncovalent interactions

Edward G. Hohenstein et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

Pengyu Ren et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

Ewa Papajak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Tuning the Interaction Energy of Hydrogen Bonds: The Effect of the Substituent

Ignasi Mata et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Multidisciplinary

Definition of the hydrogen bond (IUPAC Recommendations 2011)

Elangannan Arunan et al.

PURE AND APPLIED CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Defining the hydrogen bond: An account (IUPAC Technical Report)

Elangannan Arunan et al.

PURE AND APPLIED CHEMISTRY (2011)

Article Chemistry, Physical

Anion ZEKE-Spectroscopy of the Weakly Bound Iodine Water Complex

Franz Schlicht et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Article Chemistry, Physical

Charge-transfer in Symmetry-Adapted Perturbation Theory

Anthony J. Stone et al.

CHEMICAL PHYSICS LETTERS (2009)

Article Chemistry, Physical

Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

Patrick Bultinck et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Multidisciplinary

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

Timothy C. Lillestolen et al.

CHEMICAL COMMUNICATIONS (2008)

Article Chemistry, Physical

Vibrationally Induced Proton Transfer in F-(H2O) and F-(D2O)

Samantha Horvath et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Configuration interaction based on constrained density functional theory: A multireference method

Qin Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Critical analysis and extension of the Hirshfeld atoms in molecules

Patrick Bultinck et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Multidisciplinary

Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-

John M. Herbert et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Article Chemistry, Physical

Simulation of Ca2+ and Mg2+ solvation using polarizable atomic multipole potential

Dian Jiao et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Physical

The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited

GS Fanourgakis et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Review Chemistry, Multidisciplinary

Ion solvation thermodynamics from simulation with a polarizable force field

A Grossfield et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Review Chemistry, Physical

Polarizable atomic multipole water model for molecular mechanics simulation

PY Ren et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2003)

Article Chemistry, Physical

Structures, energetics, and spectra of Br-(H2O)n clusters, n=1-6:: Ab initio study

M Masamura

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Structures and spectra of iodide-water clusters I-(H2O)n=1-6:: An ab initio study

HM Lee et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Multidisciplinary Sciences

Information theory, atoms in molecules, and molecular similarity

RF Nalewajski et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)

Article Chemistry, Multidisciplinary

Frequency shifts in the hydrogen-bonded OH stretch in halide-water clusters. The importance of charge transfer

WH Thompson et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)