Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals “alchemical” transformation from a triatomic to a diatomic structure

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

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

Some Remarks on the Mass Density Distribution

(2014) Jacek Karwowski   CROATICA CHEMICA ACTA

Theoretical investigation of a positron binding to an aspartame molecule using theab initiomulticomponent molecular orbital approach

(2014) Yuki Oba et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Developments in X-ray Crystallographic Structure Determination of Biological Macromolecules

(2014) E. F. Garman   SCIENCE

Femtosecond Crystallography with Ultrabright Electrons and X-rays: Capturing Chemistry in Action

(2014) R. J. D. Miller   SCIENCE

Electronic properties of atoms and molecules containing one and two negative muons

(2013) Félix Moncada et al.   CHEMICAL PHYSICS LETTERS

Binding of a Positron to Nucleic Base Molecules and Their Pairs

(2013) Katsuhiko Koyanagi et al.   CHEMPHYSCHEM

LOWDIN: The any particle molecular orbital code

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

Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach

(2013) Katsuhiko Koyanagi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theory and application of explicitly correlated Gaussians

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

Current trends in the development of A. M. Butlerov’s theory of chemical structure

(2013) V. I. Minkin   RUSSIAN CHEMICAL BULLETIN

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

Non-Born–Oppenheimer nuclear and electronic densities for a three-particle Hooke–Coulomb model

(2013) C.G. Rodríguez et al.   Computational and Theoretical Chemistry

What does shape a topological atom?

(2013) Hamidreza Joypazadeh et al.   Foundations of Chemistry

Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with multi-component density functional theory

(2012) Yukiumi Kita et al.   CHEMICAL PHYSICS

Muonic alchemy: Transmuting elements with the inclusion of negative muons

(2012) Félix Moncada et al.   CHEMICAL PHYSICS LETTERS

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

(2012) Sergiy Bubin et al.   CHEMICAL REVIEWS

Systematic theoretical investigation of a positron binding to amino acid molecules using the ab initio multi-component molecular orbital approach

(2012) K. Koyanagi et al.   EUROPEAN PHYSICAL JOURNAL D

Non-born-oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system

(2012) Marcos Becerra et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

(2012) E. V. Ludeña et al.   JOURNAL OF CHEMICAL PHYSICS

Reliable predictions of unusual molecules

(2012) Alexander S. Ivanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting new, simple inorganic species by quantum chemical calculations: some successes

(2012) Pekka Pyykkö   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Efficient density functional theory calculations with weak hydrogen quantum effect: Electron density analysis

(2011) Tomomi Shimazaki et al.   CHEMICAL PHYSICS LETTERS

Extracting elements of molecular structure from the all-particle wave function

(2011) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

On the emergence of molecular structure

(2011) Edit Mátyus et al.   PHYSICAL REVIEW A

Atoms in molecules: beyond Born–Oppenheimer paradigm

(2011) Mohammad Goli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Geometrical and kinetic isotope effects on SN2 chemical reactions using multi-component molecular orbital method

(2011) Yoko Kikuta et al.   Computational and Theoretical Chemistry

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

Secondary Hydrogen Isotope Effects on the Structure and Stability of Cation−π Complexes (Cation = Li+, Na+, K+and π = Acetylene, Ethylene, Benzene)

(2010) Diego V. Moreno et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach

(2010) Masanori Tachikawa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On shape variation of confined triatomics of XY2-type

(2009) U. Müller-Herold   EUROPEAN PHYSICAL JOURNAL D

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

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

Theoretical analysis of H/D geometric isotope effect on adenine–thymine base pair using multi-component molecular orbital method

(2009) Taro Udagawa et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Deuterium-substituted water–ammonia mixed trimer clusters, (H2O)n−3(NH3)n (n=0,1,2,3): Interaction energy, hydrogen bond structures, and Mulliken population

(2008) Yoko Kikuta et al.   CHEMICAL PHYSICS

On the transition between directed bonding and helium-like angular correlation in a modified Hooke-Calogero model

(2008) U. Müller-Herold   EUROPEAN PHYSICAL JOURNAL D

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

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

Atomic basins with more than a single nucleus: A computational fact or a mathematical artifact?

(2008) Cina Foroutan-Nejad et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Revealing Intuitively Assessable Chemical Bonding Patterns in Organic Aromatic Molecules via Adaptive Natural Density Partitioning

(2008) Dmitry Yu. Zubarev et al.   JOURNAL OF ORGANIC CHEMISTRY

Nearsightedness of Electronic Matter As Seen by a Physicist and a Chemist

(2008) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

”Developing paradigms of chemical bonding: adaptive natural density partitioning

(2008) Dmitry Yu. Zubarev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multicomponent density-functional theory for electrons and nuclei

(2008) Thomas Kreibich et al.   PHYSICAL REVIEW A