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。Integrating superstructure-based design of molecules, processes, and flowsheets
Johannes Schilling et al.
AICHE JOURNAL (2020)
Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects
Christoph Gertig et al.
CURRENT OPINION IN CHEMICAL ENGINEERING (2020)
Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents
Leif C. Kroeger et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Deep learning and knowledge-based methods for computer-aided molecular design-toward a unified approach: State-of-the-art and future directions
Abdulelah S. Alshehri et al.
COMPUTERS & CHEMICAL ENGINEERING (2020)
Computer-aided reaction solvent design based on transition state theory and COSMO-SAC
Qilei Liu et al.
CHEMICAL ENGINEERING SCIENCE (2019)
Computer-aided reaction solvent design considering inertness using group contribution-based reaction thermodynamic model
Qilei Liu et al.
CHEMICAL ENGINEERING RESEARCH & DESIGN (2019)
Rx-COSMO-CAMD: Computer-Aided Molecular Design of Reaction Solvents Based on Predictive Kinetics from Quantum Chemistry
Christoph Gertig et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2019)
Integrated Design of Solvents and Processes based on Reaction Kinetics from Quantum Chemical Prediction Methods
Christoph Gertig et al.
29TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING, PT A (2019)
Methods for exploring reaction space in molecular systems
Amanda L. Dewyer et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Carbon2Polymer-Conceptual Design of a CO2-Based Process for the Production of Isocyanates
Teresa Kaiser et al.
CHEMIE INGENIEUR TECHNIK (2018)
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations
Malte Doentgen et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
The furan microsolvation blind challenge for quantum chemical methods: First steps
Hannes C. Gottschalk et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Carbon2Polymer-Chemical Utilization of CO2 in the Production of Isocyanates
Walter Leitner et al.
CHEMIE INGENIEUR TECHNIK (2018)
COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS
J. Scheffczyk et al.
MOLECULAR SYSTEMS DESIGN & ENGINEERING (2018)
COSMO-based computer-aided molecular/mixture design: A focus on reaction solvents
Nick D. Austin et al.
AICHE JOURNAL (2018)
Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems
Leif C. Kroeger et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Systematic Method for Screening Ionic Liquids as Extraction Solvents Exemplified by an Extractive Desulfurization Process
Zhen Song et al.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2017)
Brick by Brick Computation of the Gibbs Free Energy of Reaction in Solution Using Quantum Chemistry and COSMO-RS
Arnim Hellweg et al.
AICHE JOURNAL (2017)
From molecules to dollars: integrating molecular design into thermo-economic process design using consistent thermodynamic modeling
J. Schilling et al.
MOLECULAR SYSTEMS DESIGN & ENGINEERING (2017)
Important Green Chemistry and Catalysis: Non-phosgene Syntheses of Isocyanates - Thermal Cracking Way
Peixue Wang et al.
CHINESE JOURNAL OF CHEMISTRY (2017)
A COSMO-based approach to computer-aided mixture design
Nick D. Austin et al.
CHEMICAL ENGINEERING SCIENCE (2017)
COSMO-CAMD: A framework for optimization-based computer-aided molecular design using COSMO-RS
Jan Scheffczyk et al.
CHEMICAL ENGINEERING SCIENCE (2017)
A QM-CAMD approach to solvent design for optimal reaction rates
Heiko Struebing et al.
CHEMICAL ENGINEERING SCIENCE (2017)
Computer-aided molecular design: An introduction and review of tools, applications, and solution techniques
Nick D. Austin et al.
CHEMICAL ENGINEERING RESEARCH & DESIGN (2016)
Robust design of optimal solvents for chemical reactions-A combined experimental and computational strategy
Teng Zhou et al.
CHEMICAL ENGINEERING SCIENCE (2015)
Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications
Luc Vereecken et al.
CHEMICAL REVIEWS (2015)
Kinetics of the decomposition of dimethylhexane-1,6-dicarbamate to 1,6-hexamethylene diisocyanate
Yan Cao et al.
CHINESE JOURNAL OF CHEMICAL ENGINEERING (2015)
Systematic Methods for Working Fluid Selection and the Design, Integration and Control of Organic Rankine Cycles-A Review
Patrick Linke et al.
ENERGIES (2015)
Integrated Solvent and Process Design Exemplified for a Diels-Alder Reaction
Teng Zhou et al.
AICHE JOURNAL (2015)
On the optimal design of gas-expanded liquids based on process performance
Eirini Siougkrou et al.
CHEMICAL ENGINEERING SCIENCE (2014)
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)
Computer-aided molecular design of solvents for accelerated reaction kinetics
Heiko Struebing et al.
NATURE CHEMISTRY (2013)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Integrated solvent and process design using a SAFT-VR thermodynamic description: High-pressure separation of carbon dioxide and methane
F. E. Pereira et al.
COMPUTERS & CHEMICAL ENGINEERING (2011)
On the systematic design and selection of optimal working fluids for Organic Rankine Cycles
Athanasios I. Papadopoulos et al.
APPLIED THERMAL ENGINEERING (2010)
Continuous-Molecular Targeting for Integrated Solvent and Process Design
Andre Bardow et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2010)
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
An Ghysels et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (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)
COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures
Andreas Klamt et al.
ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 1 (2010)
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Prediction of Propagation Rate Coefficients in Free Radical Solution Polymerization Based on Accurate Quantum Chemical Methods: Vinylic and Related Monomers, Including Acrylates and Acrylic Acid
Peter Deglmann et al.
MACROMOLECULAR REACTION ENGINEERING (2009)
Quantum-Chemical Modeling of Free-Radical Polymerization
Michelle L. Coote
MACROMOLECULAR THEORY AND SIMULATIONS (2009)
Illustrating computational solvent screening: Prediction of standard Gibbs energies of reaction in solution
Martina Peters et al.
AICHE JOURNAL (2008)
Systematic selection of green solvents for organic reacting systems
Milica Folic et al.
CHINESE JOURNAL OF CHEMICAL ENGINEERING (2008)
Solvents in organic synthesis:: Replacement and multi-step reaction systems
Rafiqul Gani et al.
COMPUTERS & CHEMICAL ENGINEERING (2008)
Computer-aided solvent design for reactions: Maximizing product formation
Milica Folic et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2008)
Design of solvents for optimal reaction rate constants
Milica Folic et al.
AICHE JOURNAL (2007)
Multi-objective optimization using genetic algorithms: A tutorial
Abdullah Konak et al.
RELIABILITY ENGINEERING & SYSTEM SAFETY (2006)
Method for selection of solvents for promotion of organic reactions
R Gani et al.
COMPUTERS & CHEMICAL ENGINEERING (2005)
LEA3D: A computer-aided ligand design for structure-based drug design
D Douguet et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
Virtual exploration of the small-molecule chemical universe below 160 daltons
T Fink et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Chemical product design: challenges and opportunities
R Gani
COMPUTERS & CHEMICAL ENGINEERING (2004)
A priori phase equilibrium prediction from a segment contribution solvation model
ST Lin et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2002)
Fast solvent screening via quantum chemistry: COSMO-RS approach
F Eckert et al.
AICHE JOURNAL (2002)
分享论文
