Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory
|
journal
|
December 2011 |
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
|
journal
|
January 2019 |
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
|
journal
|
June 2017 |
Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm
|
journal
|
September 2012 |
Low viscosity superbase protic ionic liquids for the highly efficient simultaneous removal of H2S and CO2 from CH4
|
journal
|
May 2021 |
Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms
|
journal
|
April 2014 |
Highly selective absorption separation of H 2 S and CO 2 from CH 4 by novel azole‐based protic ionic liquids
|
journal
|
February 2020 |
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions
|
journal
|
October 2020 |
Multiwfn: A multifunctional wavefunction analyzer
|
journal
|
December 2011 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
|
journal
|
December 1992 |
B97-3c: A revised low-cost variant of the B97-D density functional method
|
journal
|
February 2018 |
Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses
|
journal
|
April 2021 |
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements ( Z = 1–86)
|
journal
|
April 2017 |
Ionic-Liquid-Based CO 2 Capture Systems: Structure, Interaction and Process
|
journal
|
May 2017 |
Physical Absorption Of CO 2 in Protic and Aprotic Ionic Liquids: An Interaction Perspective
|
journal
|
August 2015 |
What Determines CO 2 Solubility in Ionic Liquids? A Molecular Simulation Study
|
journal
|
July 2015 |
Polarizability and volume
|
journal
|
March 1993 |
Understanding the High Solubility of CO 2 in an Ionic Liquid with the Tetracyanoborate Anion
|
journal
|
August 2011 |
Gas Solubility in Ionic Liquids
|
journal
|
November 2013 |
Molecular insight into the anion effect and free volume effect of CO 2 solubility in multivalent ionic liquids
|
journal
|
January 2020 |
Automated exploration of the low-energy chemical space with fast quantum chemical methods
|
journal
|
January 2020 |
Solubility Behavior of CO 2 in Ionic Liquids Based on Ionic Polarity Index Analyses
|
journal
|
April 2021 |
A new mixing of Hartree–Fock and local density‐functional theories
|
journal
|
January 1993 |
Computational study of the electrostatic potential and charges of multivalent ionic liquid molecules
|
journal
|
October 2021 |
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
|
journal
|
January 2017 |
Carbon capture with ionic liquids: overview and progress
|
journal
|
January 2012 |
Understanding Gas Solubility of Pure Component and Binary Mixtures within Multivalent Ionic Liquids from Molecular Simulations
|
journal
|
July 2021 |
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
|
journal
|
October 1970 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
|
journal
|
April 2010 |
VMD: Visual molecular dynamics
|
journal
|
February 1996 |