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Articles about Quantum Mechanics

Incorporating the effect of spin–orbit interaction in Auger decay spectra: Theory and examples

2 days ago by Nayanthara Karippara Jayadev and others at

University of Southern California

Theoretical and Computational Chemistry, Physical Chemistry

Resolving the photochemical paradox in bimetallic fulvalene-based solar-thermal storage complexes

2 days ago by Gaurab Ganguly and Leticia González at

University of Vienna

Physical Chemistry, Photochemistry

Deciphering Atomic Polarizability: The Absolute Radii and Orbital Contributions Visited

3 days ago by Richa Khatiwada and Pengfei Li at

Loyola University Chicago

Theoretical and Computational Chemistry, Physical Chemistry

From Polyanions to Infinite Chains: Chemical Bonding Evolution in AX3 Polyhalides under Pressure

6 days ago by Enrico Bandiello and others

Physical Chemistry, Quantum Mechanics

Density Matrix Embedding Pair-Density Functional Theory for Molecules

19 March 2025 by Shreya Verma and others at

University of Chicago

Theoretical and Computational Chemistry, Physical Chemistry

Linear-Scaling Quadruple Excitations in Local Pair Natural Orbital Coupled-Cluster Theory

19 March 2025 by Andy Jiang and others at

University of Georgia

Theoretical and Computational Chemistry, Physical Chemistry

Exploring Vinylidene/Acetylene Isomerization by Photoelectron Spectroscopy of Vibrationally Excited Vinylidene Anions

13 March 2025 by Martin Dewitt and others at

UC Berkeley

Theoretical and Computational Chemistry, Physical Chemistry

Nonadiabatic Dynamics of Intersystem Crossings with the Symmetrical Quasi-Classical Dynamics Method Based on the Meyer--Miller Mapping Hamiltonian

12 March 2025 by Haiyi Huang and others at

Beijing Normal University

Physical Chemistry, Photochemistry

Decrypting the Non-Adiabatic Photoinduced Electron Transfer Mechanism in Light-Sensing Cryptochrome

7 March 2025 by Gustavo Costa and Ruibin Liang at

Texas Tech University

Theoretical and Computational Chemistry, Physical Chemistry

Dissipative engineering of environments for optimized photo-oxidation suppression in organic chromophores

5 March 2025 by Po-Chen Kuo and others at

National Cheng Kung University

Physical Chemistry, Optics

Aggregation-Induced Effects on the Nonradiative Recombination Dynamics of Inverted Singlet-Triplet Heptazine-Based Materials

19 February 2025 by Laure Thieulloy and others at

Technical University of Denmark

Theoretical and Computational Chemistry, Physical Chemistry

Zero- to Ultralow-field Control of Hyperpolarized Nuclear Spin Orders in Acetonitrile Solvent

18 February 2025 by Jingyan Xu and others

Physical Chemistry, Analytical Chemistry

New heptazines bearing strongly electron-donating substituents with quasi-degenerate singlet and triplet excited states: an experimental and computational study

17 February 2025 by Maggiore Antonio and others

Physical Chemistry, Organic Chemistry

Analytical derivatives of symmetry-adapted perturbation theory corrections for interaction-induced properties

13 February 2025 by Bartosz Tyrcha and others

Theoretical and Computational Chemistry, Physical Chemistry

Toward Accurate Quantum Mechanical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries

28 January 2025 by Haoyang Wu and others at

MIT

Theoretical and Computational Chemistry, Physical Chemistry

Exploring Vinylidene/Acetylene Isomerization by Photoelectron Spectroscopy of Vibrationally Excited Vinylidene Anions

23 January 2025 by Martin Dewitt and others at

UC Berkeley

Theoretical and Computational Chemistry, Physical Chemistry

Electron Density Redistribution as a Descriptor for Excited-state Reactivity

23 January 2025 by Cristian Guerra

Physical Chemistry, Photochemistry

Improvement of Fourteen Coupled Global Potential Energy Surfaces of 3A′ States of O + O2

22 January 2025 by Xiaorui Zhao and others

Physical Chemistry, Chemical Kinetics

Heteronuclear Spin Decoupling under Cryogenic Magic-Angle-Spinning Dynamic Nuclear Polarization Conditions

17 January 2025 by Ribal Jabbour and others at

New York University

Theoretical and Computational Chemistry, Physical Chemistry

Giant Dipole Moments: Remarkable Effect of Single Solvent Molecules on 5, 6- Diaminobenzene-1,2,3,4-Tetracarbonnitrile

16 January 2025 by Katherine Stanley and others at

University of Georgia

Theoretical and Computational Chemistry, Physical Chemistry

Linear-Scaling Quadruple Excitations in Local Pair Natural Orbital Coupled-Cluster Theory

16 January 2025 by Andy Jiang and others at

University of Georgia

Theoretical and Computational Chemistry, Physical Chemistry

Enabling nondestructive observation of electrolyte composition in batteries with ultralow-field nuclear magnetic resonance

2 January 2025 by Anne Fabricant and others

Physical Chemistry, Materials Science

Hydrogen Tunneling and Conformational Motions in Nonadiabatic Proton-Coupled Electron Transfer between Interfacial Tyrosines in Ribonucleotide Reductase

31 December 2024 by Jiayun Zhong and others at

Yale University

Theoretical and Computational Chemistry, Physical Chemistry

Enabling nondestructive observation of electrolyte composition in batteries with ultralow-field nuclear magnetic resonance

26 December 2024 by Anne Fabricant and others

Physical Chemistry, Materials Science

Linear-Scaling Local Natural Orbital-based Full Triples Treatment in Coupled-Cluster Theory

23 December 2024 by Andy Jiang and others at

University of Georgia

Theoretical and Computational Chemistry, Physical Chemistry

Evaluation of Infrared Intensities using Diffusion Monte Carlo

19 December 2024 by Pattrapon Moonkaen and Anne Mccoy at

University of Washington

Theoretical and Computational Chemistry, Physical Chemistry

Quantum Spin Transport through Blatter’s Di- and Tri-Radicals

18 December 2024 by Ashima Bajaj and others at

Vrije Universiteit Brussel

Physical Chemistry, Physical and Chemical Properties

RADE: A Reduced Approach to Density-Functional Expansion

5 December 2024 by Yaoquan Tu and Aatto Laaksonen at

KTH Royal Institute of Technology

Theoretical and Computational Chemistry, Physical Chemistry

Spectroscopic Properties of SrH from Relativistic Coupled-Cluster Calculations

4 December 2024 by Kaushik Talukdar and others at

CPT

Theoretical and Computational Chemistry, Physical Chemistry

Addressing anharmonic effects with density-fitted multicomponent density functional theory

4 December 2024 by Lukas Hasecke and others

Theoretical and Computational Chemistry, Physical Chemistry

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Articles about Quantum Mechanics