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Articles with tag Theoretical and Computational Chemistry

Enhanced inverted singlet-triplet gaps in azaphenalenes and non-alternant hydrocarbons

23 November 2023 by Marc Garner and others at

Mainz Institute for Theoretical Physics

Theoretical and Computational Chemistry, Physical Chemistry

Towards quantum informed atom pairs

23 November 2023 by Bartłomiej Fliszkiewicz and Marcin Sajdak at

University of Birmingham

Theoretical and Computational Chemistry, Machine Learning

DeepSPInN - multimodal Deep learning for molecular Structure Prediction from Infrared and NMR spectra

23 November 2023 by Sriram Devata and others at Institute of Information Technology

Theoretical and Computational Chemistry, Machine Learning

PyJCFit: A Non-Linear Regression Random Search Algorithm for Chemistry Data Fitting

22 November 2023 by Jixin Chen

Theoretical and Computational Chemistry, Physical Chemistry

Simulation of Aqueous Solutes Using the Adaptive Solvent-Scaling (AdSoS) Scheme

22 November 2023 by Alžbeta Kubincová and others at ETH Zurich

Theoretical and Computational Chemistry, Physical Chemistry

Synergy of Machine Learning and Density Functional Theory Calculations for Predicting Experimental Lewis Base Affinity and Lewis Polybase Binding Atoms

22 November 2023 by Hieu Huynh and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

22 November 2023 by Juan Santiago Grassano and others at

University of Florida

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Unraveling Motion in Proteins by Combining NMR Relaxometry and Molecular Dynamics Simulations: A Case Study on Ubiquitin

22 November 2023 by Candide Champion and others at ETH Zurich

Theoretical and Computational Chemistry, Physical Chemistry

Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials

22 November 2023 by Shivam Parashar and Alexander Neimark

Theoretical and Computational Chemistry, Nanoscience

Controlling the Nonadiabatic Dynamics of the Charge-Transfer Process with Chirped-Pulses: Insights from a Double-Pump Time-Resolved Fluorescence Spectroscopy Scheme.

22 November 2023 by Jia Hao Soh and others at

University of Southern California

Theoretical and Computational Chemistry, Physical Chemistry

Understanding the Mechanism of Urea Oxidation from First-Principles Calculations

22 November 2023 by Stephen Tatarchuk and others at

University of Waterloo

Theoretical and Computational Chemistry, Catalysis

Shape-Aware Synthon Search (SASS) for virtual screening of synthon-based chemical spaces

21 November 2023 by Chen Cheng and Paul Beroza

Theoretical and Computational Chemistry, Chemoinformatics

Phase diagrams of alloys and their hydrides via on-lattice graph neural networks and limited training data

21 November 2023 by Matthew Witman and others at

Sandia National Laboratories

Theoretical and Computational Chemistry, Materials Science

Unprotected organic cations – the dilemma of highly Li salt-concentrated ionic liquid electrolytes

21 November 2023 by Shaoning Zhang and others at

Kyoto University

Theoretical and Computational Chemistry, Physical Chemistry

Cross-Linked Gold Nanoparticle Assemblies: What can we Learn from Single Flat Interfaces?

21 November 2023 by Karen Schaefer and others at

Universität Hamburg

Theoretical and Computational Chemistry, Nanoscience

Quantifying Atomic Volume, Partial Charge and Electronegativity in Condensed Phases

21 November 2023 by Stefano Racioppi and others at

Chalmers University of Technology

Theoretical and Computational Chemistry, Materials Science

Binding of precursors to replicator assemblies can improve replication fidelity and mediate error correction

21 November 2023 by Omer Markovitch and others at

University of Groningen

Theoretical and Computational Chemistry, Organic Chemistry

Unraveling the Influence of Molecular Vibrations on Electron Transport in Single-Molecule Junctions via Ab Initio Quantum Chemical Modeling

21 November 2023 by Dávid Jelenfi and others

Theoretical and Computational Chemistry, Physical Chemistry

Simulating micelle self-assembly to assess potential for viscosity build in surfactant formulations

21 November 2023 by Ennio Lavagnini and others

Theoretical and Computational Chemistry, Physical Chemistry

A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries

21 November 2023 by Evan Walter Clark Spotte-smith and others at

UC Berkeley

Theoretical and Computational Chemistry, Energy

Comparing Optical Chemical Structure Recognition Tools

21 November 2023 by Lutz Weber and others

Theoretical and Computational Chemistry, Chemical Education

Developing Cheap but Useful Machine Learning based Models for Investigating High-Entropy Alloy Catalysts

20 November 2023 by Chenghan Sun and others at

UC Davis

Theoretical and Computational Chemistry, Physical Chemistry

Exploring the Global Reaction Coordinate for Retinal Photoisomerization: A Graph Theory-Based Machine Learning Approach

20 November 2023 by Goran Giudetti and others at

University of Southern California

Theoretical and Computational Chemistry

Computationally guided synthesis of carbon coated mesoporous silica materials

20 November 2023 by Nabankur Dasgupta and others at

Pennsylvania State University

Theoretical and Computational Chemistry, Polymer Science

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

20 November 2023 by Koichi Handa and others at

University of Cambridge

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Probing the role of acid site distribution on water structure in aluminosilicate zeolites: insights from molecular dynamics

20 November 2023 by Mingze Zheng and Brandon Bukowski at

Johns Hopkins University

Theoretical and Computational Chemistry, Catalysis

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

20 November 2023 by Kuntal Ghosh and others at

University of Chicago

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures

20 November 2023 by Daniel Sethio and others at

Uppsala University

Theoretical and Computational Chemistry, Theory

Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations

20 November 2023 by Michael Fischer and Jakob Brauer at

University of Bremen

Theoretical and Computational Chemistry, Physical Chemistry

δ-bonding and spin-orbit coupling make SrAg4Sb2 a topological insulator

20 November 2023 by Harry Morgan and others at

UC Los Angeles

Theoretical and Computational Chemistry, Inorganic Chemistry