Related references
Note: Only part of the references are listed.Fast non-iterative calculation of solvation energies for water and non-aqueous solvents
Sergei F. Vyboishchikov et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)
Electrolyte solvation chemistry for lithium-sulfur batteries with electrolyte-lean conditions
Long Kong et al.
JOURNAL OF ENERGY CHEMISTRY (2021)
Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)
Dirk Bakowies et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Fundamentals, status and promise of sodium-based batteries
Robert Usiskin et al.
NATURE REVIEWS MATERIALS (2021)
Single-ion solvation free energy: A new cluster-continuum approach based on the cluster expansion method
Virginia C. Rufino et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Ambiguities in solvation free energies from cluster-continuum quasichemical theory: lithium cation in protic and aprotic solvents
Daniil Itkis et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Calculation of absolute molecular entropies and heat capacities made simple
Philipp Pracht et al.
CHEMICAL SCIENCE (2021)
Hybrid discrete-continuum solvation methods
Josefredo R. Pliego Jr et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
Lithium-Oxygen Batteries and Related Systems: Potential, Status, and Future
Won-Jin Kwak et al.
CHEMICAL REVIEWS (2020)
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme
Miquel Garcia-Rates et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
Electrolytes and Interphases in Sodium-Based Rechargeable Batteries: Recent Advances and Perspectives
Gebrekidan Gebresilassie Eshetu et al.
ADVANCED ENERGY MATERIALS (2020)
The ORCA quantum chemistry program package
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Solvation energies of ions with ensemble cluster-continuum approach
Lukas Tomanik et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Fast and accurate calculation of hydration energies of molecules and ions
Alexander A. Voityuk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Evaluation of experimental alkali metal ion-ligand noncovalent bond strengths with DLPNO-CCSD(T) method
Bholanath Maity et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Structure and dynamics in the lithium solvation shell of nonaqueous electrolytes
Sungho Han
SCIENTIFIC REPORTS (2019)
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients
Christopher J. Stein et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Sodium-based batteries: from critical materials to battery systems
Fang Li et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
A simple COSMO-based method for calculation of hydration energies of neutral molecules
Alexander A. Voityuk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
The COSMO and COSMO-RS solvation models
Andreas Klamt
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Re-examining the tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion solvation free energies
Travis P. Pollard et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption
Timothy T. Duignan et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration
Thomas S. Hofer et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Yang Guo et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
Mateusz Lesniewski et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions
Josefredo R. Pliego
JOURNAL OF CHEMICAL PHYSICS (2017)
Automatic Generation of Auxiliary Basis Sets
Georgi L. Stoychev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach
Giovanni Bistoni et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Experimental and Computational Analysis of the Solvent-Dependent O2/Li+-O2- Redox Couple: Standard Potentials, Coupling Strength, and Implications for Lithium-Oxygen Batteries
David G. Kwabi et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Reparameterization of an Accurate, Few-Parameter Implicit Solvation Model for Quantum Chemistry: Composite Method for Implicit Representation of Solvent, CMIRS v. 1.1
Zhi-Qiang You et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Global optimization of clusters of rigid molecules using the artificial bee colony algorithm
Jun Zhang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Accuracy of DLPNO-CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes
Yury Minenkov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Role of Mixed Solvation and Ion Pairing in the Solution Structure of Lithium Ion Battery Electrolytes
Daniel M. Seo et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale
Nathalia F. Carvalho et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
ABCluster: the artificial bee colony algorithm for cluster global optimization
Jun Zhang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Composite Method for Implicit Representation of Solvent in Dimethyl Sulfoxide and Acetonitrile
Anna Pomogaeva et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Hydration Energy from a Composite Method for Implicit Representation of Solvent
Anna Pomogaeva et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Self-consistent continuum solvation (SCCS): The case of charged systems
C. Dupont et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Generalized Born Solvation Model SM12
Aleksandr V. Marenich et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
New Implicit Solvation Models for Dispersion and Exchange Energies
Anna Pomogaeva et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach
Josefredo R. Pliego et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
David Feller et al.
MOLECULAR PHYSICS (2012)
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
Kirk A. Peterson et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
David Feller et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
Brian P. Prascher et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Single-Ion Transfer Properties of Cations from Water Derived from Electrochemical Measurements
Gerhard Gritzner
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
David Feller et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Calculation of solvation free energies of charged solutes using mixed cluster/continuum models
Vyacheslav S. Bryantsev et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Statistical evaluations of single-ion Gibbs energies of transfer
G. Gritzner et al.
RUSSIAN JOURNAL OF ELECTROCHEMISTRY (2008)
Gibbs energies of transfer of alkali metal cations between mutually saturated water-solvent systems determined from extraction experiments with radiotracer 137Cs
J Rais et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
A new class of atomic basis functions for accurate electronic structure calculations of molecules
DN Laikov
CHEMICAL PHYSICS LETTERS (2005)
Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution:: A theoretical ab initio and cluster-continuum model study -: art. no. 074508
E Westphal et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing
DN Laikov et al.
RUSSIAN CHEMICAL BULLETIN (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Nonaqueous liquid electrolytes for lithium-based rechargeable batteries
K Xu
CHEMICAL REVIEWS (2004)
Ion solvation thermodynamics from simulation with a polarizable force field
A Grossfield et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory
D Asthagiri et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Heats of formation of alkali metal and alkaline earth metal oxides and hydroxides: Surprisingly demanding targets for high-level ab initio procedures
MB Sullivan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Alkali and alkaline earth metal compounds: core-valence basis sets and importance of subvalence correlation
MA Iron et al.
MOLECULAR PHYSICS (2003)
A comparative study of the hydration of Na+ and K+ with refined polarizable model potentials
M Carrillo-Tripp et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Electrochemical understanding of the distribution equilibrium of ions at an aqueous/organic interaface
Y Yoshida et al.
BUNSEKI KAGAKU (2002)
Quasi-chemical theory and the standard free energy of H+(aq)
P Grabowski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Cyclic voltammetry of highly hydrophilic ions at a supported liquid membrane
SM Ulmeanu et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The cluster-continuum model for the calculation of the solvation free energy of ionic species
JR Pliego et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets
WA de Jong et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Linearities in Gibbs energies of transfer of alkali metal cations between two solvents and a new aspect of resolvation related to gas phase data
J Rais et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
About the TATE assumption: effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial behaviour
R Schurhammer et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)
Application of the tetraphenylarsonium tetraphenylborate (TATB) assumption to the hydration entropies of ions
Y Marcus et al.
JOURNAL OF CHEMICAL THERMODYNAMICS (2000)