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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
ETH Zurich
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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