How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues

Toward a muon-specific electronic structure theory: effective electronic Hartree–Fock equations for muonic molecules

(2018) Milad Rayka 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

Quantum fluctuations of a fullerene cage modulate its internal magnetic environment

(2018) Tsutomu Kawatsu et al.   PHYSICAL CHEMISTRY 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

Quantum design of photosynthesis for bio-inspired solar-energy conversion

(2017) Elisabet Romero et al.   NATURE

Photoexcited Muon Spin Spectroscopy: A New Method for Measuring Excess Carrier Lifetime in Bulk Silicon

(2017) K. Yokoyama et al.   PHYSICAL REVIEW LETTERS

Sub-femtosecond nuclear dynamics and high-harmonic generation: Can muonated species be used as a probe of isotope effects?

(2016) B. Jayachander Rao et al.   CHEMICAL PHYSICS LETTERS

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

(2016) Mohammad Goli et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Electron Paramagnetic Resonance as a Tool for Studying the Mechanisms of Paramagnetic Anticancer Metallodrugs

(2016) Kathleen E. Prosser et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Deuterium medicinal chemistry comes of age

(2016) Roger D Tung   Future Medicinal Chemistry

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

Superconductivity and Magnetism in Organic Materials Studied with μSR

(2016) Francis Pratt   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

μSR Studies of Cuprate Superconductors

(2016) Jeff E. Sonier   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

Temporal mapping of photochemical reactions and molecular excited states with carbon specificity

(2016) K. Wang et al.   NATURE MATERIALS

Influence of vibration in the reactive scattering of D + MuH: the effect of dynamical bonding

(2016) V. Sáez-Rábanos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of the Multicomponent Coupled-Cluster Theory for Investigation of Multiexcitonic Interactions

(2015) Benjamin H. Ellis et al.   Journal of Chemical Theory and Computation

Muonium Addition Reactions and Kinetic Isotope Effects in the Gas Phase: k∞ Rate Constants for Mu + C2H2

(2015) Donald J. Arseneau et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment

(2015) Donald J. Arseneau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient and Reliable Strategy for Identifying Muon Sites Based on the Double Adiabatic Approximation

(2015) P. Bonfà et al.   Journal of Physical Chemistry C

Rare isotopic insight into the Universe

(2015) Nikos Prantzos   NATURE

Rate constants for the slow Mu + propane abstraction reaction at 300 K by diamagnetic RF resonance

(2015) Donald G. Fleming et al.   PHYSICAL CHEMISTRY 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

Fundamental Change in the Nature of Chemical Bonding by Isotopic Substitution

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

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

Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H2reaction

(2014) Steven L. Mielke et al.   MOLECULAR PHYSICS

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

Electron-nucleus correlation functional for multicomponent density-functional theory

(2014) Taro Udagawa et al.   PHYSICAL REVIEW A

Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion

(2013) Yukio Kawashima et al.   Journal of Chemical Theory and Computation

Using Deuterium in Drug Discovery: Leaving the Label in the Drug

(2013) Thomas G. Gant   JOURNAL OF MEDICINAL CHEMISTRY

Mass-Independent Isotope Effects

(2013) Anatoly L. Buchachenko   JOURNAL OF PHYSICAL CHEMISTRY B

The straight dope on isotopes

(2013) Brett F. Thornton et al.   Nature Chemistry

Muons in chemistry

(2013) N J Clayden   PHYSICA SCRIPTA

Comparative dynamics of the two channels of the reaction of D + MuH

(2013) F. J. Aoiz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Interactions of Electrons with Bare and Hydrated Biomolecules: From Nucleic Acid Bases to DNA Segments

(2012) Jiande Gu et al.   CHEMICAL REVIEWS

State-Selected Reaction of Muonium with Vibrationally Excited H2

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

Highly efficient organic light-emitting diodes from delayed fluorescence

(2012) Hiroki Uoyama et al.   NATURE

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

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

Muons Probe Strong Hydrogen Interactions with Defective Graphene

(2011) Mauro Riccò et al.   NANO LETTERS

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

(2011) D. G. Fleming et al.   SCIENCE

Chemical Kinetics Under Test

(2011) M. H. Alexander   SCIENCE

Atoms in molecules: beyond Born–Oppenheimer paradigm

(2011) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

In situ electron paramagnetic resonance: a unique tool for analyzing structure–reactivity relationships in heterogeneous catalysis

(2010) Angelika Brückner   CHEMICAL SOCIETY REVIEWS

Using polarized muons as ultrasensitive spin labels in free radical chemistry

(2009) Iain McKenzie et al.   NATURWISSENSCHAFTEN

Muonium as a model for interstitial hydrogen in the semiconducting and semimetallic elements

(2009) S F J Cox   REPORTS ON PROGRESS IN PHYSICS

Theoretical investigation of isotope effects: The any-particle molecular orbital code

(2008) Sergio A. González et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion

(2008) Kimichi Suzuki et al.   JOURNAL OF CHEMICAL PHYSICS

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

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