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Articles about Theory

Exploring Inhomogeneous Surfaces: Evolutionary Exploration of Ti-rich SrTiO3(110) Surface Reconstructions via Active Learning

2 days ago by Ralf Wanzenböck and others at

Tu Wien

Theoretical and Computational Chemistry, Theory

Exploring Flavone Reactivity: A Quantum Mechanical Study and TDDFT Benchmark on UV-Vis Spectroscopy

2 days ago by Manjeet Bhatia

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Reaction-diffusion coupling across scales during the induction period of methanol-to-olefin conversion over ZSM-5 catalysts

2 days ago by Toyin Omojola at

University of Bath

Theoretical and Computational Chemistry, Catalysis

Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery

2 days ago by Daniel Chu and others at

MIT

Theoretical and Computational Chemistry, Catalysis

Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra

3 days ago by Thomas Penfold and Basile Curchod at

Newcastle University

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Konnektor: A framework for using graph theory to plan networks for free energy calculations

3 days ago by Benjamin Ries and others at

UC Irvine

Theoretical and Computational Chemistry, Physical Chemistry

MORE-Q, Dataset for molecular olfactorial receptor engineering by quantum mechanics

4 days ago by Li Chen and others at

Friedrich-Schiller Universität Jena

Theoretical and Computational Chemistry, Materials Science

NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6 –10 Complexes

4 days ago by Quan Phung and others at

Nagoya Univ.

Theoretical and Computational Chemistry, Inorganic Chemistry

Intercalation Phenomena in Two-Dimensional Hybrid Perovskites Featuring Discrete Free Volume Elements

4 days ago by Kevin Whitham and others at

Lawrence Berkeley National Laboratory

Theoretical and Computational Chemistry, Theory

Smooth dispersion is physically appropriate: Assessing and amending the D4 dispersion model

4 days ago by Nikolay Tkachenko and others

Theoretical and Computational Chemistry, Theory

Residue interactions guide translational diffusion of proteins

5 days ago by Elham Fazelpour and others at

Oklahoma State University

Theoretical and Computational Chemistry, Physical Chemistry

Molecular conductance calculations on single-molecule junctions using projection-based density functional embedding

5 days ago by David Jelenfi and others

Theoretical and Computational Chemistry, Physical Chemistry

Exploring the Potential of Natural Orbital Functionals: A Perspective

5 days ago by Mario Piris at

Universidad del País Vasco

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Real-space machine learning of correlation density functionals

6 days ago by Elias Polak and others at

University of Fribourg

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Modeling Ligand Binding Site Water Networks with Site-Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities

6 days ago by Anmol Kumar and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Computational Investigation of the Chemical Bond Between An(III) Ions and Soft Donor Ligands

6 September 2024 by Sabyasachi Roy Chowdhury and others at

University of Iowa

Theoretical and Computational Chemistry, Inorganic Chemistry

Defect Engineering of Bi2SeO2 Thermoelectrics

6 September 2024 by Andrei Novitskii and others

Theoretical and Computational Chemistry, Energy

Memory Effects Explain the Fractional Viscosity Dependence of Rates associated with Internal Friction: Simple Models and Applications to Butane Dihedral Rotation

5 September 2024 by Bikirna Roy and others

Theoretical and Computational Chemistry, Theory

Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster Approach

5 September 2024 by Paweł Wójcik and others at

University of Southern California

Theoretical and Computational Chemistry, Physical Chemistry

Memory Kernel Minimization Based Neural Networks for Discovering Slow Collective Variables of Biomolecular Dynamics

4 September 2024 by Bojun Liu and others at

University of Wisconsin-Madison

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Structural and electronic properties of polyethylene terephthalate (PET) from polarizable molecular dynamics simulations

4 September 2024 by Marcelo Polêto and Justin Lemkul at

Virginia Tech

Theoretical and Computational Chemistry, Physical Chemistry

How do NMR coupling constants correlate with σ-donation in NHCs and their derivatives?

4 September 2024 by Radhika Gupta and Gilles Frison

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Turning on Organic Radical Emitters

4 September 2024 by Matteo Dubbini and others at

University of Parma

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects

4 September 2024 by Zehua Chen and others

Theoretical and Computational Chemistry, Theory

Delocalization error poisons the density-functional many-body expansion

4 September 2024 by Dustin Broderick and John Herbert at

Ohio State University

Theoretical and Computational Chemistry, Physical Chemistry

SLMat: A Comprehensive Serverless Toolkit for Advanced Materials Design

3 September 2024 by Kamal Choudhary at

Google

Theoretical and Computational Chemistry, Materials Science

Influence of Pnictogen and Ligand Framework on the Lewis Acidity and Steric Environment in Pnictogen Pincer Complexes

2 September 2024 by Tamina Kirsch and others at

Dalhousie University

Inorganic Chemistry, Organometallic Chemistry

Developing Force Fields for Accurate Mg2+ and Triphosphate Interactions in ATP∙Mg2+ and GTP∙Mg2+ Complexes

30 August 2024 by Fangchen Hu and others

Theoretical and Computational Chemistry, Theory

DFT Study of the Arbuzov Reaction Mechanism between Ethyl Halogenides and Trimethoxyphosphine

30 August 2024 by Anastasia Filippova and others at

Lomonosov Moscow State University

Theoretical and Computational Chemistry, Physical Chemistry

Megamolecule Self-Assembly Networks: A Combined Computational and Experimental Design Strategy

29 August 2024 by Jiangbo Wu and others at

University of Chicago

Theoretical and Computational Chemistry, Physical Chemistry

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Articles about Theory