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Articles about Computational Chemistry and Modeling

Can reasoning power significantly improve the knowledge of large language models for chemistry? --Based on conversations with Deepseek and ChatGPT

Yesterday by Dong-Xu Cui and Shi-Yu Long

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Free Energy Molecular Dynamics Analysis of pH Sensitivity in Coiled-Coil Peptide Secondary Structure

Yesterday by Yuanming Song at

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

The Role of the Unusual 2-Tyr-1-carboxylate Non-heme Iron Motif in the Mechanism of N,N-Dimethylformamidase

Yesterday by David Kastner and others at

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Undirected exploration of binding pockets with Flexible Topology

2 days ago by Fatemeh Fathi Niazi and others at

Michigan State University

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Exogenic and endogenic tuning of intrusion pressure in zinc imidazolate frameworks

2 days ago by Andrea Donne and others

Theoretical and Computational Chemistry, Inorganic Chemistry

Artificial Intelligence for Direct Prediction of Molecular Dynamics Across Chemical Space

2 days ago by Fuchun Ge and Pavlo Dral at

Xiamen University

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Sub-Nanometer Confinement Suppresses Autoionization of Water

2 days ago by Saswata Dasgupta and others at

Theoretical and Computational Chemistry, Physical Chemistry

Ion-pair specific response of water to electric fields

2 days ago by Wanlin Chen and others at

Ruhr University Bochum

Theoretical and Computational Chemistry, Physical Chemistry

Emerging extra-large pore zeolites as adsorbents for antibiotics: A comparative computational study

2 days ago by Jakob Brauer and Michael Fischer at

University of Bremen

Theoretical and Computational Chemistry, Physical Chemistry

Invariant-Potential-Driven Molecular Dynamics Unravels Formose Reaction Kinetics

3 days ago by Hei Wun Kan and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Some Recent Advances of Information-Theoretic Approach in Density Functional Theory

4 days ago by Kyle Finley and others at

University of North Carolina at Chapel Hill

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations

4 days ago by Salvatore Sorrentino and others at

Polytechnic University of Milan

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

De novo design of inhibitors of histone deacetylase 8 for the treatment of schistosomiasis

4 days ago by Osvaldo Sánchez López and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Energy near-degeneracy driven covalency analyzed by a two-electron two-orbital model

4 days ago by Michael Dolg

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Taming Tautomerism in Organic Crystal Structure Prediction

4 days ago by Cody Perry and others at

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Dissociative photoionization of 2-Thiouracil and 4-Thiouracil: A molecular dynamics study

4 days ago by Bonasree Roy and others

Theoretical and Computational Chemistry, Physical Chemistry

Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications

4 days ago by Maxime Ferrer and others

Theoretical and Computational Chemistry, Organic Chemistry

Electronic Structure and Magnetic properties of Rhenium Complexes with Iminoxolene Ligand: Experimental and Computational Studies

4 days ago by Pavel Petrov and others

Theoretical and Computational Chemistry, Inorganic Chemistry

Free energy calculations for protein design

4 days ago by Lisa Schmidt and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Ab initio Simulations of Dynamics of EMI-BF4 Ionic Liquid Propellant Used in Electrospray Thrusters for Nanosatellite Applications

4 days ago by George Baffour Pipim and others

Theoretical and Computational Chemistry, Physical Chemistry

Tuning Maps for Two-Photon Absorption Cross Sections of Canonical and Non-Canonical Fluorescent Protein Chromophores

4 days ago by Ryan Johannson and others at

University of Alberta

Theoretical and Computational Chemistry, Physical Chemistry

Free Energy Simulations to Quantitatively Study Biomolecule Stability and Binding

4 days ago by Sudarshan Behera and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Designing Molecular Qubits: Computational Insights into First-Row and Group 6 Transition Metal Complexes

4 days ago by Arturo Sauza-De La Vega and others at

University of Chicago

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Multi-Fidelity Learning for Atomistic Models via Trainable Data Embeddings

4 days ago by Rick Oerder and others at

University of Bonn

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Evaluating SIRAH Force Field for Modeling Spontaneous and Redox-Responsive Peptide Self-Assembly

4 days ago by Yuanming Song at

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Crystal structure prediction of organic molecules by machine learning-based lattice sampling and structure relaxation

4 days ago by Takuya Taniguchi and Ryo Fukasawa at

Waseda University

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Vibronic Spectrum of Pyrazine: New Insights from Multi-state-multi-mode Simulations Parameterized with Equation-of-Motion Coupled-Cluster Methods

6 days ago by Paweł Wójcik and others at

University of Southern California

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Predicting Reaction Feasibility and Selectivity of Aromatic C–H Thianthrenation with a QM-ML Hybrid Approach

7 days ago by Lukas Sigmund and others

Theoretical and Computational Chemistry, Organic Chemistry

Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations

7 days ago by Sascha Mausenberger and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Improving Operator Splitting and Effective Reaction Probability for A Reactive-Step Based Molecular Dynamics Workflow

7 days ago by Souvik Mitra and others at

University of Münster

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

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