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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
UC Irvine
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
MIT
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
UC San Diego
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
UC Riverside
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
UC Irvine
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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