Muon-Substituted Malonaldehyde: Transforming a Transition State into a Stable Structure by Isotope Substitution

First-principles simulations of transition state spectra of the I + HI and I + DI reactions and vibrational bonding in IMuI

(2015) Takahiko Yoshida et al.   CHEMICAL PHYSICS

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

Proton, muon and 13C hyperfine coupling constants of C60X and C70X (X = H, Mu)

(2015) Jean-Claude Brodovitch 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

Topological and AIM analyses beyond the Born–Oppenheimer paradigm: New opportunities

(2015) Mohammad Goli et al.   Computational and Theoretical Chemistry

“Vibrational bonding”: a new type of chemical bond is discovered

(2015) Christopher J. Rhodes et al.   SCIENCE PROGRESS

Fundamental Change in the Nature of Chemical Bonding by Isotopic Substitution

(2014) Donald G. Fleming et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantum localization/delocalization of muonium in the glycine–K+ complex

(2014) Takehiro Yoshikawa et al.   CHEMICAL PHYSICS

Silicon Meets Cyclotron: Muon Spin Resonance of Organosilicon Radicals

(2014) Robert West et al.   CHEMISTRY-A EUROPEAN JOURNAL

Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H

(2014) Ricardo Pérez de Tudela et al.   Journal of Physical Chemistry Letters

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

LOWDIN: The any particle molecular orbital code

(2013) Roberto Flores-Moreno et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Dynamics of Mu, H, D, and T Absorption into Pd(111): Isotope Effects

(2013) Koji Shimizu et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Ab initiostrategy for muon site assignment in wide band gap fluorides

(2013) F. Bernardini et al.   PHYSICAL REVIEW B

Theory and application of explicitly correlated Gaussians

(2013) Jim Mitroy et al.   REVIEWS OF MODERN PHYSICS

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

Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Quantification of “fuzzy” chemical concepts: a computational perspective

(2012) Jérôme F. Gonthier et al.   CHEMICAL SOCIETY REVIEWS

State-Selected Reaction of Muonium with Vibrationally Excited H2

(2012) Pavel Bakule et al.   Journal of Physical Chemistry Letters

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H

(2012) Ricardo Pérez de Tudela et al.   Journal of Physical Chemistry Letters

New results for the formation of a muoniated radical in the Mu + Br2 system: a van der Waals complex or evidence for vibrational bonding in Br–Mu–Br?

(2012) Donald G. Fleming et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of the reactions of muonium and deuterium atoms with vibrationally excited hydrogen molecules: tunneling and vibrational adiabaticity

(2012) P. G. Jambrina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen impurity in yttria:Ab initioandμSR perspectives

(2012) E. L. Silva et al.   PHYSICAL REVIEW B

The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

(2012) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Beyond the orthodox QTAIM: motivations, current status, prospects and challenges

(2012) Shant Shahbazian   Foundations of Chemistry

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

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

The quantum theory of atoms in positronic molecules: The subsystem variational procedure

(2010) Farnaz Heidar Zadeh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The quantum theory of atoms in positronic molecules: A case study on diatomic species

(2010) Mohammad Goli et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Toward a regional quantum description of the positronic systems: Primary considerations

(2010) Payam Nasertayoob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect

(2009) Takayoshi Ishimoto et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Interplay of rare earth and iron magnetism inRFeAsO(R=La, Ce, Pr, and Sm): Muon-spin relaxation study and symmetry analysis

(2009) H. Maeter et al.   PHYSICAL REVIEW B

Short Intramolecular Hydrogen Bonds: Derivatives of Malonaldehyde with Symmetrical Substituents

(2008) Jacqueline C. Hargis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms

(2008) J. Espinosa-García   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW A