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。Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy
Yunsie Chung et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2022)
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
Giovanni Bistoni
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
SciPy 1.0: fundamental algorithms for scientific computing in Python
Pauli Virtanen et al.
NATURE METHODS (2020)
An approach for simultaneous computer-aided molecular design with holistic sustainability assessment: Application to phase-change CO2 capture solvents
Athanasios Papadopoulos et al.
COMPUTERS & CHEMICAL ENGINEERING (2020)
A New Predictive Group-Contribution Ideal-Heat-Capacity Model and Its Influence on Second-Derivative Properties Calculated Using a Free-Energy Equation of State
Pierre J. Walker et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2020)
SEPP: Segment-Based Equation of State Parameter Prediction
Sebastian Kaminski et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2020)
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
Ahmet Altun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Two-body interatomic potentials for He, Ne, Ar, Kr, and Xe from ab initio data
Ulrich K. Deiters et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Fully a priori prediction of the vapor-liquid equilibria of Ar, Kr, and Xe from ab initio two-body plus three-body interatomic potentials
Ulrich K. Deiters et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Equation of state and force fields for Feynman-Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium
Ailo Aasen et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
HFLD: A Nonempirical London Dispersion-Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems
Ahmet Altun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Reference Values for the Second Virial Coefficient and Three Dilute Gas Transport Properties of Ethane from a State-of-the-Art Intermolecular Potential Energy Surface
Robert Hellmann
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2018)
Molecular thermodynamics of a quantum Lennard-Jones fluid using an effective Mie potential and the SAFT-VR-Mie approach
Sergio Contreras et al.
MOLECULAR PHYSICS (2018)
State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties
Robert Hellmann et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Intermolecular potential energy surface and thermophysical properties of propane
Robert Hellmann
JOURNAL OF CHEMICAL PHYSICS (2017)
Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide
Robert Hellmann
JOURNAL OF CHEMICAL PHYSICS (2017)
Automatic Generation of Auxiliary Basis Sets
Georgi L. Stoychev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Outer Approximation Algorithm with Physical Domain Reduction for Computer-Aided Molecular and Separation Process Design
Smitha Gopinath et al.
AICHE JOURNAL (2016)
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
Connie W. Gao et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas
Benjamin Jaeger et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Cross second virial coefficients and dilute gas transport properties of the (CH4 + CO2), (CH4 + H2S), and (H2S + CO2) systems from accurate intermolecular potential energy surfaces
Robert Hellmann et al.
JOURNAL OF CHEMICAL THERMODYNAMICS (2016)
Incorporating critical divergence of isochoric heat capacity into the soft-SAFT equation of state
Felix Llovell et al.
AICHE JOURNAL (2015)
Developing intermolecular-potential models for use with the SAFT-VR Mie equation of state
Simon Dufal et al.
AICHE JOURNAL (2015)
Structure of Neat Liquids Consisting of (Perfect and Nearly) Tetrahedral Molecules
Szilvia Pothoczki et al.
CHEMICAL REVIEWS (2015)
Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide
Johann-Philipp Crusius et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
A corresponding-states framework for the description of the Mie family of intermolecular potentials
N. S. Ramrattan et al.
MOLECULAR PHYSICS (2015)
The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids
Simon Dufal et al.
MOLECULAR PHYSICS (2015)
PC-SAFT parameters from ab initio calculations
Muhammad Umer et al.
FLUID PHASE EQUILIBRIA (2014)
Intermolecular potential energy surface and thermophysical properties of ethylene oxide
Johann-Philipp Crusius et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Intermolecular potential energy surface and thermophysical properties of the CH4-N2 system
Robert Hellmann et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments
Vasileios Papaioannou et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Evaluation of the PC-SAFT, SAFT and CPA equations of state in predicting derivative properties of selected non-polar and hydrogen-bonding compounds
A. J. de Villiers et al.
FLUID PHASE EQUILIBRIA (2013)
Analytical equation of state with three-body forces: Application to noble gases
Fernando del Rio et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Accurate statistical associating fluid theory for chain molecules formed from Mie segments
Thomas Lafitte 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)
Ab initio potential energy surface for the nitrogen molecule pair and thermophysical properties of nitrogen gas
Robert Hellmann
MOLECULAR PHYSICS (2013)
Semiclassical approach to model quantum fluids using the statistical associating fluid theory for systems with potentials of variable range
Victor M. Trejos et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Ab initio intermolecular potential energy surface and thermophysical properties of hydrogen sulfide
Robert Hellmann et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
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)
Comparison of two efficient approximate Hartee-Fock approaches
Simone Kossmann et al.
CHEMICAL PHYSICS LETTERS (2009)
Molecular Dynamics Simulations of Fluid Methane Properties Using Ab Initio Intermolecular Interaction Potentials
Shih-Wei Chao et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Ab initio pair potential energy curve for the argon atom pair and thermophysical properties of the dilute argon gas. I. Argon-argon interatomic potential and rovibrational spectra
Benjamin Jaeger et al.
MOLECULAR PHYSICS (2009)
Prediction of binary intermolecular potential parameters for use in modelling fluid mixtures
Andrew J. Haslam et al.
FLUID PHASE EQUILIBRIA (2008)
Ab initio intermolecular potential energy surface and second pressure virial coefficients of methane
Robert Hellmann et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Ab initio potential energy curve for the neon atom pair and thermophysical properties of the dilute neon gas. I. Neon-neon interatomic potential and rovibrational spectra
Robert Hellmann et al.
MOLECULAR PHYSICS (2008)
Ab initio potential energy curve for the helium atom pair and thermophysical properties of dilute helium gas.: I.: Helium-helium interatomic potential
Robert Hellmann et al.
MOLECULAR PHYSICS (2007)
Making equation of state models predictive - part 3: Improved treatment of multipolar interactions in a PC-SAFT based equation of state
Kai Leonhard et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Third virial coefficient of nonpolar gases from accurate binary potentials and ternary forces
Orlando Guzman et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2007)
Making equation of state models predictive - Part 2: An improved PCP-SAFT equation of state
Kai Leonhard et al.
FLUID PHASE EQUILIBRIA (2007)
Making equation of state models predictive - Part 1: Quantum chemical computation of molecular properties
Mahendra Singh et al.
FLUID PHASE EQUILIBRIA (2007)
Relationships between three-body and two-body interactions in fluids and solids
Liping Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Three-body interactions and solid-liquid phase equilibria: Application of a molecular dynamics algorithm
Liping Wang et al.
PHYSICAL REVIEW E (2006)
A general perturbation approach for equation of state development:: Applications to simple fluids, ab initio potentials, and fullerenes
P Paricaud
JOURNAL OF CHEMICAL PHYSICS (2006)
Thermodynamic properties of Lennard-Jones chain molecules:: Renormalization-group corrections to a modified statistical associating fluid theory
F Llovell et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Application of crossover theory to the SAFT-VR equation of state: SAFT-VRX for pure fluids
C McCabe et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2004)
Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules
J Gross et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2001)
A link between the two-body and three-body interaction energies of fluids from molecular simulation
G Marcelli et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Estimation of molecular linear free energy relationship descriptors by a group contribution approach. 2. Prediction of partition coefficients
JA Platts et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2000)
分享论文
