Two-component density functional theory for muonic molecules: Inclusion of the electron–positive muon correlation functional
出版年份 2022 全文链接
标题
Two-component density functional theory for muonic molecules: Inclusion of the electron–positive muon correlation functional
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 156, Issue 4, Pages 044104
出版商
AIP Publishing
发表日期
2022-01-24
DOI
10.1063/5.0077179
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- Muonium Addition to a peri ‐Trifluoromethylated 9‐Phosphaanthracene Producing a High‐Energy Paramagnetic π‐Conjugated Fused Heterocycle
- (2021) Kota Koshino et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Optical spectroscopy of muon/hydrogen defects in 6H-SiC
- (2020) J. S. Lord et al. JOURNAL OF APPLIED PHYSICS
- Free Radical Chemistry of Phosphasilenes
- (2020) Kerim Samedov et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory
- (2020) Xi Xu et al. JOURNAL OF CHEMICAL PHYSICS
- A four-dimensional Numerov approach and its application to the vibrational eigenstates of linear triatomic molecules – The interplay between anharmonicity and inter-mode coupling
- (2019) Ulrich Kuenzer et al. CHEMICAL PHYSICS
- Multicomponent density functional theory with density fitting
- (2019) Daniel Mejía-Rodríguez et al. JOURNAL OF CHEMICAL PHYSICS
- Hydrogen-Atom Addition to Nucleobases in the Solid State: Characterization of the Corresponding Muoniated Radicals Using μSR
- (2019) Iain McKenzie JOURNAL OF PHYSICAL CHEMISTRY B
- Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
- (2019) Zhen Tao et al. JOURNAL OF CHEMICAL PHYSICS
- Observation of a Metastable P-Heterocyclic Radical by Muonium Addition to a 1,3-Diphosphacyclobutane-2,4-diyl
- (2018) Shigekazu Ito et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Radical addition to ruthenocene at low temperatures: characterization of ruthenocenyl radicals by μSR spectroscopy
- (2018) Iain McKenzie CANADIAN JOURNAL OF CHEMISTRY
- How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues
- (2018) Mohammad Goli et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies
- (2018) Yang Yang et al. Journal of Physical Chemistry Letters
- Developing effective electronic-only coupled-cluster and Møller–Plesset perturbation theories for the muonic molecules
- (2018) Mohammad Goli et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Effective electronic-only Kohn–Sham equations for the muonic molecules
- (2018) Milad Rayka et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
- (2018) Kurt R. Brorsen et al. JOURNAL OF CHEMICAL PHYSICS
- Free Radical Reactivity of a Phosphaalkene Explored Through Studies of Radical Isotopologues
- (2018) Lalangi Chandrasena et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Probing vibrational coupling via a grid-based quantum approach-an efficient strategy for accurate calculations of localized normal modes in solid-state systems
- (2018) Ulrich Kuenzer et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Incorporating nuclear vibrational energies into the “atom in molecules” analysis: An analytical study
- (2017) Masumeh Gharabaghi et al. JOURNAL OF CHEMICAL PHYSICS
- Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities
- (2017) Yang Yang et al. JOURNAL OF CHEMICAL PHYSICS
- Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
- (2017) Kurt R. Brorsen et al. Journal of Physical Chemistry Letters
- Photoexcited Muon Spin Spectroscopy: A New Method for Measuring Excess Carrier Lifetime in Bulk Silicon
- (2017) K. Yokoyama et al. PHYSICAL REVIEW LETTERS
- Unusual H/D isotope effect in isomerization and keto–enol tautomerism reactions of pyruvic acid: nuclear quantum effect restricts some rotational isomerization reactions
- (2017) Taro Udagawa et al. RSC Advances
- Muonium Chemistry at Diiron Subsite Analogues of [FeFe]-Hydrogenase
- (2016) Joseph A. Wright et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Muon-Substituted Malonaldehyde: Transforming a Transition State into a Stable Structure by Isotope Substitution
- (2016) Mohammad Goli et al. CHEMISTRY-A EUROPEAN JOURNAL
- Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots
- (2016) Heinz Mustroph CHEMPHYSCHEM
- Extending the Domain-Averaged Exchange-Correlation Energies Within the Context of the MC-QTAIM: Tracing Subtle Variations Induced by Isotope Substitution
- (2016) Mohammad Goli et al. CHEMPHYSCHEM
- Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems
- (2016) Marina Hashimoto et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Nuclear quantum effect and H/D isotope effect on F + (H2O)n → FH + (H2O)n−1OH (n = 1-3) reactions
- (2016) Taro Udagawa et al. JOURNAL OF CHEMICAL PHYSICS
- Multicomponent density functional theory embedding formulation
- (2016) Tanner Culpitt et al. JOURNAL OF CHEMICAL PHYSICS
- A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals
- (2016) Yuki Oba et al. JOURNAL OF CHEMICAL PHYSICS
- Toward the Computational Prediction of Muon Sites and Interaction Parameters
- (2016) Pietro Bonfà et al. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
- Spintronic and Electronic Phenomena in Organic Molecules Measured with μSR
- (2016) Ke Wang et al. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
- Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems
- (2016) Ulrich Kuenzer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Efficient and Reliable Strategy for Identifying Muon Sites Based on the Double Adiabatic Approximation
- (2015) P. Bonfà et al. Journal of Physical Chemistry C
- Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals “alchemical” transformation from a triatomic to a diatomic structure
- (2015) Mohammad Goli et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Where to place the positive muon in the Periodic Table?
- (2015) Mohammad Goli et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions
- (2015) Julia Wiktor et al. PHYSICAL REVIEW B
- Topological and AIM analyses beyond the Born–Oppenheimer paradigm: New opportunities
- (2015) Mohammad Goli et al. Computational and Theoretical Chemistry
- Silicon Meets Cyclotron: Muon Spin Resonance of Organosilicon Radicals
- (2014) Robert West et al. CHEMISTRY-A EUROPEAN JOURNAL
- Accurate Prediction of Hyperfine Coupling Constants in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Functional Theory Method
- (2014) Kenta Yamada et al. Journal of Chemical Theory and Computation
- Muon spin spectroscopy: magnetism, soft matter and the bridge between the two
- (2014) L Nuccio et al. JOURNAL OF PHYSICS D-APPLIED PHYSICS
- Electronic non-adiabatic states: towards a density functional theory beyond the Born-Oppenheimer approximation
- (2014) N. I. Gidopoulos et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Deciphering the “chemical” nature of the exotic isotopes of hydrogen by the MC-QTAIM analysis: the positively charged muon and the muonic helium as new members of the periodic table
- (2014) Mohammad Goli et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Muon spin spectroscopy of ferrocene: characterization of muoniated ferrocenyl radicals
- (2014) Iain McKenzie PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Electron-nucleus correlation functional for multicomponent density-functional theory
- (2014) Taro Udagawa et al. PHYSICAL REVIEW A
- Improved generalized gradient approximation for positron states in solids
- (2014) Jan Kuriplach et al. PHYSICAL REVIEW B
- Germanium-centered free radicals studied by muon spin spectroscopy
- (2013) Robert West et al. CANADIAN JOURNAL OF CHEMISTRY
- Future directions ofμSR—laser excitation
- (2013) K Yokoyama et al. PHYSICA SCRIPTA
- Muons in chemistry
- (2013) N J Clayden PHYSICA SCRIPTA
- Playing quantum hide-and-seek with the muon: localizing muon stopping sites
- (2013) J S Möller et al. PHYSICA SCRIPTA
- Quantum states of muons in fluorides
- (2013) J. S. Möller et al. PHYSICAL REVIEW B
- Muon-Spin Rotation Measurements of an Unusual Vortex-Glass Phase in the Layered SuperconductorBi2.15Sr1.85CaCu2O8+δ
- (2013) D. O. G. Heron et al. PHYSICAL REVIEW LETTERS
- The two-component quantum theory of atoms in molecules (TC-QTAIM): tensor formulation and its implications
- (2013) Mohammad Goli et al. THEORETICAL CHEMISTRY ACCOUNTS
- Toward the multi-component quantum theory of atoms in molecules: a variational derivation
- (2013) Mohammad Goli et al. THEORETICAL CHEMISTRY ACCOUNTS
- The two-component quantum theory of atoms in molecules (TC-QTAIM): the unified theory of localization/delocalization of electrons, nuclei, and exotic elementary particles
- (2013) Mohammad Goli et al. THEORETICAL CHEMISTRY ACCOUNTS
- Isotopes and analogs of hydrogen – from fundamental investigations to practical applications
- (2013) Roderick M. Macrae SCIENCE PROGRESS
- Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation
- (2012) Andrew Sirjoosingh et al. JOURNAL OF CHEMICAL PHYSICS
- Dual Reactivity of a Stable Zwitterionic N-Heterocyclic Silylene and Its Carbene Complex Probed with Muonium
- (2012) Paul W. Percival et al. ORGANOMETALLICS
- The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
- (2012) Mohammad Goli et al. THEORETICAL CHEMISTRY ACCOUNTS
- Muonium–the second radioisotope of hydrogen: a remarkable and unique radiotracer in the chemical, materials, biological and environmental sciences
- (2012) Christopher J. Rhodes SCIENCE PROGRESS
- Free Radical Reactivity of Mono- and Dichlorosilylene with Muonium
- (2011) Paul W. Percival et al. CHEMISTRY-A EUROPEAN JOURNAL
- Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach
- (2011) Andrew Sirjoosingh et al. Journal of Chemical Theory and Computation
- Generalization of internal density-functional theory and Kohn-Sham scheme to multicomponent self-bound systems, and link with traditional density-functional theory
- (2011) Jérémie Messud PHYSICAL REVIEW A
- Erratum: Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory [Phys. Rev. Lett.101, 153001 (2008)]
- (2011) Arindam Chakraborty et al. PHYSICAL REVIEW LETTERS
- Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2
- (2011) D. G. Fleming et al. SCIENCE
- Atoms in molecules: beyond Born–Oppenheimer paradigm
- (2011) Mohammad Goli et al. THEORETICAL CHEMISTRY ACCOUNTS
- A Silyl Radical formed by Muonium Addition to a Silylene
- (2010) Amitabha Mitra et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Organosilicon compounds meet subatomic physics: Muon spin resonance
- (2010) Robert West et al. DALTON TRANSACTIONS
- Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle–Salvetti Electron–Nucleus Correlation Functional
- (2009) Yutaka Imamura et al. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
- Reaction of Stable N-Heterocyclic Silylenes and Germylenes with Muonium
- (2009) Brett M. McCollum et al. CHEMISTRY-A EUROPEAN JOURNAL
- Properties of the exact universal functional in multicomponent density functional theory
- (2009) Arindam Chakraborty et al. JOURNAL OF CHEMICAL PHYSICS
- Using polarized muons as ultrasensitive spin labels in free radical chemistry
- (2009) Iain McKenzie et al. NATURWISSENSCHAFTEN
- Density functional theory and Kohn-Sham scheme for self-bound systems
- (2009) Jérémie Messud et al. PHYSICAL REVIEW C
- Muonium as a model for interstitial hydrogen in the semiconducting and semimetallic elements
- (2009) S F J Cox REPORTS ON PROGRESS IN PHYSICS
- Probing the Reactivity of a Stable Silene Using Muonium
- (2008) Brett M. McCollum et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Detection of a secondary muoniated radical
- (2008) Brett M. McCollum et al. PHYSICA B-CONDENSED MATTER
- Multicomponent density-functional theory for electrons and nuclei
- (2008) Thomas Kreibich et al. PHYSICAL REVIEW A
- Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory
- (2008) Arindam Chakraborty et al. PHYSICAL REVIEW LETTERS
- Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory
- (2007) Yutaka Imamura et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started