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Theoretical and Computational Chemistry | Synthical

Articles about Theoretical and Computational Chemistry

Designing antibiotics with inherent resistance to efflux as a transformative strategy to revive discovery against multidrug resistant pathogens

Today by Mark Laws and others at

King's College London

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

A First-Principles Framework for the Rigorous Definition of Chemical Bonds and Molecules via FCC-Constrained Equilibrium Radii

Today by Jia Qiu

Theoretical and Computational Chemistry, Physical Chemistry

Categorical Fragmentation Networks in Tandem Mass Spectrometry: Phase-Lock Topology and Entropy-Intensity Relations in Small Molecule Fragmentation

Today by Kundai Sachikonye

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Using RMG Out-of-the-Box for Formic Acid Pyrolysis and Oxidation

Today by Alon Grinberg Dana and Jintao Wu

Theoretical and Computational Chemistry, Organic Chemistry

Catalytic Activity of TEM β-Lactamases is Modulated by Ligand Sidechain Conformation During Evolution of Antibiotic Resistance

Today by Mirjam Schulz and Jacek Kozuch at

Freie Universität Berlin

Theoretical and Computational Chemistry, Physical Chemistry

Enhancing Molecular High-Pressure Simulations by Implicit Solvation

Today by Nico Kißing and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Comparing Machine Learning Techniques for Predicting Optical Data from Quantum Mechanical Calculations

Today by Maha Alotaibi and Andre Clayborne at

George Mason University

Theoretical and Computational Chemistry, Physical Chemistry

Machine Learning Interatomic Potentials for Modeling Framework Flexibility and Water Uptake in NbOFFIVE-1-Ni Metal-Organic Framework

Today by Xijun Wang and others at

Northwestern University

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Computational modeling of PROTAC ternary complexes as ensembles using SILCS-PROTAC

Today by Erik Nordquist and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Vibronic contributions to hyperfine-mediated spin kinetics

Today by Anjay Manian and others

Theoretical and Computational Chemistry, Physical Chemistry

Fast Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units

Today by Jordan Dorrell and Graeme Day at

University of Southampton

Theoretical and Computational Chemistry, Materials Science

Benchmarking Physics-inspired Machine Learning Models for Transition Metal Complexes with Diverse Charge and Spin States

Today by Yuri Cho and others at

École Polytechnique Fédérale De Lausanne

Theoretical and Computational Chemistry, Machine Learning

ConforFormer: representation for molecules through understanding of conformers

Yesterday by Mas Klein and others

Theoretical and Computational Chemistry, Organic Chemistry

Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients

Yesterday by Mikołaj Martyka and others at

University of Warsaw

Theoretical and Computational Chemistry, Physical Chemistry

Practical Data-Driven Interrogation of Reactivity in Acid-Catalyzed Carbonyl–Olefin Metathesis with Machine Learning and Large Language Models

Yesterday by Zihao Li and others

Theoretical and Computational Chemistry, Organic Chemistry

Combined machine learning approaches to predict thermal conductivity for liquid mixtures

Yesterday by Trung Thanh Le and others

Theoretical and Computational Chemistry, Physical Chemistry

Enabling Accurate Chemical Modeling of Shocked Energetic Materials Using a Machine Learning Interatomic Potential

Yesterday by C. Huy Pham and others at

Lawrence Livermore National Laboratory

Theoretical and Computational Chemistry, Physical Chemistry

Interlayer Force Field for the Anisotropic Interaction between Planar Organic Molecules and Two-dimensional Hexagonal Boron Nitride

Yesterday by Tolibjon Abdurakhmonov and Oliver Kuehn

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Biomolecular Multiscale Simulation (BMS25) Dataset to Train Neural Network Potentials for QM/MM Settings with Electrostatic Embedding

Yesterday by Moritz Thürlemann and others at

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

SOPPCL: Sequence-based Order Parameter Prediction with Contrastive Learning

Yesterday by Qianqian Wang and others

Theoretical and Computational Chemistry

Self-training Improves Prediction of NMR Order Parameters

Yesterday by Qianqian Wang and others

Theoretical and Computational Chemistry

A Computational Modeling of ADLumin Chemiluminescence: Oxygenation and Dioxetanone Formation

Yesterday by Carly Wickizer and others at

University of Oklahoma

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Would the Tandem Sequential Cycloaddition Reactions of Functionalized Acetylene, Cyclopentadienyl Derivatives, and Phenyl Azide for the Formation of Norbornene 1,2,3-Triazolines Proceed via the [4+2]/[3+2] or [3+2]/[4+2] Reaction Sequences? A DFT Mechanistic Study

Yesterday by Isaac Ampersand-Kwadwo Akwetey and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Physics-Based Modeling of Platinum Catalyst Dissolution and Oxidation in PEM Fuel Cells: A Focused Review

Yesterday by Gerard Agravante and Jeff Gostick at

University of Waterloo

Theoretical and Computational Chemistry, Catalysis

MixtureSolDB, dataset of solubility values for organic compounds in binary mixtures of solvents at various temperatures

Yesterday by Dmitry Malikov and others

Theoretical and Computational Chemistry, Physical Chemistry

graphpancake: A Python package for representing organic molecules as molecular graphs utilizing electronic structure theory

Yesterday by Karl Scheidt and others at

Northwestern University

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

A Four-Component Relativistic Perspective on the E ⊗ e Jahn–Teller Model

Yesterday by Martin Van Horn and Nanna Holmgaard List at

Kth Royal Institute of Technology

Theoretical and Computational Chemistry, Theory

Armstrong’s Exclusion-Zone SASA Formula and Model

Yesterday by Dylan Armstrong

Theoretical and Computational Chemistry, Theory

Low-Cost Mechanism-Informed Features Enable Transferable Enantioselectivity Predictions from Sparse Data

Yesterday by Simone Gallarati and others at

University of Utah

Theoretical and Computational Chemistry, Organic Chemistry

Bidirectional optical control of osteogenesis with a light activated vitamin D mimetic

Yesterday by Xiu Ge and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

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