☆ 4.6 Review

Computational Strategies for Entropy Modeling in Chemical Processes

CHEMISTRY-AN ASIAN JOURNAL (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Multidisciplinary

Portable Models for Entropy Effects on Kinetic Selectivity

Dean J. Tantillo

Summary: Differences in entropies can guide kinetic selectivity, but understanding and modeling these differences at the molecular level is challenging due to multiple vibrational states, dynamically accessible pathways, and contributions from different conformations/configurations.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Quantitative estimation of chemical microheterogeneity through the determination of fuzzy entropy

Pier Luigi Gentili et al.

Summary: Chemical micro-heterogeneity is a common attribute of living systems and materials and can be evaluated quantitatively using time-evolving signals and the Maximum Entropy Method. The estimation of Fuzzy Entropy based on the pre-exponential terms of poly-exponential fitting can be extended to various types of data, promoting the development of Chemical Artificial Intelligence.

FRONTIERS IN CHEMISTRY (2022)

Add to Collection

Article Chemistry, Physical

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

Zhi-Xin Qin et al.

Summary: The study found an entropy maximum in the cyclopentadiene dimerization process, leading to dynamic intermediates with elongated lifetimes, but no entropic intermediates were identified.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Add to Collection

Article Chemistry, Physical

Continuous Water Filling in a Graphene Nanochannel: A Molecular Dynamics Study

Zhe Chen et al.

Summary: Low dimensional materials, especially carbon materials, show high potential in various fields including water purification and energy conversion. The study investigates the filling of water and acetone molecules in graphene nanochannels, revealing different filling behaviors based on the interlayer distance d. Analysis of entropy, potential energy, and free energy during continuous filling helps understand the structural evolution of water and discuss the energy costs associated with it.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Add to Collection

Article Chemistry, Physical

Entropic Stabilization of Water at Graphitic Interfaces

Tod A. Pascal et al.

Summary: Research shows that on graphitic surfaces, the thermodynamics of interfacial water is dominated by surface entropy, leading to increased interfacial stability compared to graphene. The spectroscopic signature of this effect is an enhancement of modes near 100 and 300 cm(-1).

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Add to Collection

Article Chemistry, Physical

Water/oil interfacial tension reduction - an interfacial entropy driven process

Tai Bui et al.

Summary: In the study, it was found that surfactants not only reduce direct contact between two fluids, but also increase disorder at the interface, leading to a reduction in interfacial tension between water and oil.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Calculation of absolute molecular entropies and heat capacities made simple

Philipp Pracht et al.

Summary: The study proposes a fully automated composite scheme for accurate calculation of molecular entropies, utilizing a combination of density-functional theory, semi-empirical methods, and force-field approximations. Extensive testing reveals unprecedented accuracy and reliability of the scheme, with potential applications in calculating free energy differences in chemical reactions.

CHEMICAL SCIENCE (2021)

Add to Collection

Article Chemistry, Physical

NWChem: Past, present, and future

E. Apra et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Raimon Fabregat et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Mechanisms and Dynamics of Reactions Involving Entropic Intermediates

Zhongyue Yang et al.

TRENDS IN CHEMISTRY (2019)

Add to Collection

Article Chemistry, Physical

Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp Eliminases

Saurabh Belsare et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2018)

Add to Collection

Article Thermodynamics

Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory

Aikaterini A. Galata et al.

FLUID PHASE EQUILIBRIA (2018)

Add to Collection

Article Chemistry, Multidisciplinary

High Interfacial Barriers at Narrow Carbon Nanotube-Water Interfaces

Srinivasa Rao Varanasi et al.

LANGMUIR (2018)

Add to Collection

Review Biophysics

Enthalpy-entropy compensation: the role of solvation

Anatoliy I. Dragan et al.

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2017)

Add to Collection

Article Chemistry, Physical

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

Yi-Pei Li et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Add to Collection

Article Chemistry, Physical

PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems

Markus Fleck et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Add to Collection

Article Chemistry, Physical

Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen-Hydrogen Correlations

Camilo Velez-Vega et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Add to Collection

Article Chemistry, Physical

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

Yihan Shao et al.

MOLECULAR PHYSICS (2015)

Add to Collection

Article Chemistry, Multidisciplinary

Rapid determination of entropy for flexible molecules in condensed phase from the two-phase thermodynamic model

Pin-Kuang Lai et al.

RSC ADVANCES (2014)

Add to Collection

Article Chemistry, Physical

Deviations from Born-Oppenheimer Theory in Structural Chemistry: Jahn-Teller, Pseudo Jahn-Teller, and Hidden Pseudo Jahn-Teller Effects in C3H3 and C3H3-

H. Kayi et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Add to Collection

Article Chemistry, Physical

Scaled Effective Solvent Method for Predicting the Equilibrium Ensemble of Structures with Analysis of Thermodynamic Properties of Amorphous Polyethylene Glycol-Water Mixtures

Hyeyoung Shin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Add to Collection

Article Chemistry, Physical

Analysis of Biomolecular Solvation Sites by 3D-RISM Theory

Daniel J. Sindhikara et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Add to Collection

Article Chemistry, Physical

Efficient Calculation of Molecular Configurational Entropies Using an Information Theoretic Approximation

Bracken M. King et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2012)

Add to Collection

Article Chemistry, Physical

Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model

Shao-Nung Huang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Add to Collection

Article Chemistry, Multidisciplinary

Fast and Accurate Computation Schemes for Evaluating Vibrational Entropy of Proteins

Beisi Xu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Add to Collection

Article Chemistry, Physical

DNA Compaction by a Dendrimer

Bidisha Nandy et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Add to Collection

Article Chemistry, Physical

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

Raphael F. Ribeiro et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Add to Collection

Article Chemistry, Physical

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

Jingjing Zheng et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Article Multidisciplinary Sciences

Entropy and the driving force for the filling of carbon nanotubes with water

Tod A. Pascal et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)

Add to Collection

Article Chemistry, Physical

Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations

Shiang-Tai Lin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Add to Collection

Article Polymer Science

Complexation of siRNA with Dendrimer: A Molecular Modeling Approach

V. Vasumathi et al.

MACROMOLECULES (2010)

Add to Collection

Article Biochemical Research Methods

MIST: Maximum Information Spanning Trees for dimension reduction of biological data sets

Bracken M. King et al.

BIOINFORMATICS (2009)

Add to Collection

Review Chemistry, Physical

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)

Add to Collection

Review Biochemistry & Molecular Biology

Recent applications of Kirkwood-Buff theory to biological systems

Veronica Pierce et al.

CELL BIOCHEMISTRY AND BIOPHYSICS (2008)

Add to Collection

Article Chemistry, Physical

Extraction of configurational entropy from molecular simulations via an expansion approximation

Benjamin J. Killian et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Article Biochemistry & Molecular Biology

Recent developments in methodologies for calculating the entropy and free energy of biological systems by computer simulation

Hagai Meirovitch

CURRENT OPINION IN STRUCTURAL BIOLOGY (2007)

Add to Collection

Article Biochemical Research Methods

Bio3d: an R package for the comparative analysis of protein structures

Barry J. Grant et al.

BIOINFORMATICS (2006)

Add to Collection

Review Chemistry, Multidisciplinary

Temperature dependence of three-body hydrophobic interactions: Potential of mean force, enthalpy, entropy, heat capacity, and nonadditivity

MS Moghaddam et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

Add to Collection

Review Biochemistry & Molecular Biology

Differential scanning calorimetry in life science: Thermodynamics, stability, molecular recognition and application in drug design

G Bruylants et al.

CURRENT MEDICINAL CHEMISTRY (2005)

Add to Collection

Article Chemistry, Physical

Maximum entropy formulation of the Kirkwood superposition approximation

A Singer

JOURNAL OF CHEMICAL PHYSICS (2004)

Add to Collection

Article Chemistry, Physical

The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

ST Lin et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Chemistry, Multidisciplinary

Role of entropy in increased rates of intramolecular reactions

AA Armstrong et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Add to Collection

Article Multidisciplinary Sciences

Temperature and length scale dependence of hydrophobic effects and their possible implications for protein folding

DM Huang et al.

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

Add to Collection

Article Materials Science, Multidisciplinary

Kinetics of SiHCl3 and SiCl4 evolution in Si(s)-HCl(g) system simulated by ab-initio MO

N Saito et al.

MATERIALS TRANSACTIONS JIM (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.