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Articles with tag Theory

Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials

22 November 2023 by Shivam Parashar and Alexander Neimark

Theoretical and Computational Chemistry, Nanoscience

Cross-Linked Gold Nanoparticle Assemblies: What can we Learn from Single Flat Interfaces?

21 November 2023 by Karen Schaefer and others at

Universität Hamburg

Theoretical and Computational Chemistry, Nanoscience

Quantifying Atomic Volume, Partial Charge and Electronegativity in Condensed Phases

21 November 2023 by Stefano Racioppi and others at

Chalmers University of Technology

Theoretical and Computational Chemistry, Materials Science

Developing Cheap but Useful Machine Learning based Models for Investigating High-Entropy Alloy Catalysts

20 November 2023 by Chenghan Sun and others at

UC Davis

Theoretical and Computational Chemistry, Physical Chemistry

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

20 November 2023 by Kuntal Ghosh and others at

University of Chicago

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures

20 November 2023 by Daniel Sethio and others at

Uppsala University

Theoretical and Computational Chemistry, Theory

SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic quantum dynamic simulations in condensed phases

17 November 2023 by Dil Limbu and Farnaz Shakib

Theoretical and Computational Chemistry, Theory

Improving Molecule-Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation

17 November 2023 by Yuxiang Cai and others at

University of Liverpool

Theoretical and Computational Chemistry, Physical Chemistry

Implicating the Role of Au-H Bonds in Photochemical N2 Fixation by Ruthenium Doped Gold Clusters

17 November 2023 by Munia Sultana and others

Theoretical and Computational Chemistry, Catalysis

Density-based Reactivity Theory Applied to Excited States

17 November 2023 by Shubin Liu and others

Theoretical and Computational Chemistry, Theory

Flavin-N5OOH: A powerful nucleophile and base in nature

17 November 2023 by Qiaoyu Zhang and others at Xiamen University

Theoretical and Computational Chemistry, Theory

TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems

16 November 2023 by Jose Rodriguez-borbon and others at Lawrence Berkeley National Laboratory

Theoretical and Computational Chemistry, Physical Chemistry

A Cobalt Molecular Catalyst for Hydrogen Evolution Reaction with Record Activity in Phosphate Buffered Water Solution

16 November 2023 by Caterina Trotta and others at

Indian Institute of Technology Kanpur

Catalysis, Organometallic Chemistry

Chemical upcycling of phosphoric acid recovered from sewage waste

16 November 2023 by Yuki Naganawa and others

Theoretical and Computational Chemistry, Organic Chemistry

Lewis Acidic Aluminosilicates: Synthesis, 27Al MQ/MAS NMR, and DFT-calculated 27Al NMR parameters

15 November 2023 by Martin Kejík and others at Masaryk University

Theoretical and Computational Chemistry, Inorganic Chemistry

Vibrational spectra of highly anharmonic water clusters: Molecular dynamics and harmonic analyses revisited with constrained nuclear-electronic orbital methods

15 November 2023 by Yuzhe Zhang and others at Beijing Normal University

Theoretical and Computational Chemistry, Physical Chemistry

DELFI: A computer oracle for recommending density functionals for excited states calculations

15 November 2023 by Davide Avagliano and others at

University of Toronto

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Flavin-N5OOH: A powerful nucleophile and base in nature

15 November 2023 by Qiaoyu Zhang and others at Hebrew University of Jerusalem

Theoretical and Computational Chemistry, Theory

Density functional theory for van der Waals complexes: Size matters

14 November 2023 by Montgomery Gray and John Herbert at

Ohio State University

Theoretical and Computational Chemistry, Nanoscience

Modeling Gas Adsorption and Mechanistic Insights into Flexibility in Isoreticular Metal–Organic Frameworks using High-Dimensional Neural Network Potentials

14 November 2023 by Omer Tayfuroglu and others at

Gebze Tecnical University

Theoretical and Computational Chemistry, Physical Chemistry

Constructing Dynamical Symmetries

14 November 2023 by James Hamilton and others

Theoretical and Computational Chemistry, Theory

Diabolus in Chemistry?

14 November 2023 by Julien Pilmé and Riccardo Spezia at

Sorbonne Université - Faculté des Sciences (Paris VI)

Theoretical and Computational Chemistry, Theory

Pyrolytic Conversion of Glucose into Hydroxymethylfurfural and Furfural: A Survey of Mechanisms and Benchmark Quantum-Chemical Calculations

10 November 2023 by Roberto López and Dimas Suárez

Theoretical and Computational Chemistry, Physical Chemistry

Quantum Dynamical Averaging Over an Ensemble of Molecular Orientations by a Singular Value Decomposition of the Density Matrix

10 November 2023 by Manuel Cardosa-gutierrez and others at

UCLA

Theoretical and Computational Chemistry, Theory

DFT-based characterization of double β-agostic interaction in model Ti-borane and Ti-alane complexes

10 November 2023 by Tamalika Ash and others

Theoretical and Computational Chemistry, Organometallic Chemistry

Second Quantization-based Symmetry-Adapted Perturbation Theory: Generalizing Exchange Beyond Single Electron Pair Approximation

9 November 2023 by Bartosz Tyrcha and others

Theoretical and Computational Chemistry, Theory

Quantum Chemical Modeling of Hydrogen Binding in Metal--Organic Frameworks: Validation, Insight, Predictions and Challenges.

9 November 2023 by Romit Chakraborty and others at

UC Berkeley

Theoretical and Computational Chemistry, Energy

How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-Stoichiometric Lithium Imide

9 November 2023 by Francesco Mambretti and others

Theoretical and Computational Chemistry, Catalysis

Unraveling the Stability of Layered Intercalation Compounds through First Principles Calculations: Establishing a Linear Free Energy Relationship with Aqueous Ions

8 November 2023 by Naoto Kawaguchi and others

Theoretical and Computational Chemistry, Inorganic Chemistry

Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences

8 November 2023 by Dakota Folmsbee and others at

University of Pittsburgh

Theoretical and Computational Chemistry, Physical Chemistry