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

Letter to the Editor: The mathematical soundness and the physical content of the subsystem variational procedure of the QTAIM

(2011) Shant Shahbazian   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Turning symmetric an asymmetric hydrogen bond with the inclusion of nuclear quantum effects: The case of the [CN···H···NC]− complex

(2011) Diego V. Moreno et al.   JOURNAL OF CHEMICAL PHYSICS

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

(2011) Yasuhiro Ikabata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Calculations of Deuterium Isotope Effects on Chemical Shifts of Salt-Bridged Lysines

(2011) Saif Ullah et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Accurate non-Born–Oppenheimer calculations of the lowest vibrational energies of D2 and T2 with including relativistic corrections

(2010) Sergiy Bubin et al.   CHEMICAL PHYSICS LETTERS

Lower vibrational transitions of the 3He4He+ ion calculated without the Born–Oppenheimer approximation and with leading relativistic corrections

(2010) Sergiy Bubin et al.   CHEMICAL PHYSICS LETTERS

Update 1 of: Tunneling and Dynamics in Enzymatic Hydride Transfer

(2010) Zachary D. Nagel et al.   CHEMICAL REVIEWS

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer et al.   CHEMICAL REVIEWS

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 divided basins: A new class of quantum subsystems

(2010) Farnaz Heidarzadeh 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

Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework

(2010) Benjamin Auer et al.   JOURNAL OF CHEMICAL PHYSICS

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

How Ambiguous Is the Local Kinetic Energy?†

(2010) James S. M. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principles investigation of hydrogen isotope effects in [XSO4–H–SO4X]−(X = H, K) complexes

(2010) Félix Moncada et al.   MOLECULAR PHYSICS

Toward a fuzzy atom view within the context of the quantum theory of atoms in molecules: quasi-atoms

(2010) Farnaz Heidar Zadeh et al.   THEORETICAL CHEMISTRY ACCOUNTS

Theory of Proton-Coupled Electron Transfer in Energy Conversion Processes

(2009) Sharon Hammes-Schiffer   ACCOUNTS OF CHEMICAL RESEARCH

Molecular Theory Including Quantum Effects and Thermal Fluctuations

(2009) Yasuteru Shigeta   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

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

Non-adiabatic corrections to the energies of the pure vibrational states of H2

(2009) Sergiy Bubin et al.   CHEMICAL PHYSICS LETTERS

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

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

Nuclear quantum effects on the He2H+complex with the nuclear molecular orbital approach

(2009) Sergio A. González et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Charge asymmetry in pure vibrational states of the HD molecule

(2009) Sergiy Bubin et al.   JOURNAL OF CHEMICAL PHYSICS

Non-Born–Oppenheimer calculations of the BH molecule

(2009) Sergiy Bubin et al.   JOURNAL OF CHEMICAL PHYSICS

Properties of the exact universal functional in multicomponent density functional theory

(2009) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde

(2009) Anirban Hazra et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear quantum effects on molecular magnetic properties

(2009) Yukiumi Kita et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

Calculation of the Positron Annihilation Rate in PsH with the Positronic Extension of the Explicitly Correlated Nuclear−Electronic Orbital Method†

(2009) Michael V. Pak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nuclear-Electronic Orbital Method within the Fragment Molecular Orbital Approach

(2009) Benjamin Auer et al.   Journal of Physical Chemistry C

Atomic energy in the 'Atoms in Molecules' theory and its use for solving chemical problems

(2009) I S Bushmarinov et al.   RUSSIAN CHEMICAL REVIEWS

To what question is the clamped-nuclei electronic potential the answer?

(2009) Brian Sutcliffe   THEORETICAL CHEMISTRY ACCOUNTS

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

Geometrical and Kinetic Isotope Effects on R–H(D)···R Type Intramolecular Hydrogen Bonds (R = CH2, NH, and O) Using a Multi-Component Molecular Orbital Method

(2008) Yoko Kikuta et al.   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

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

MULTI-COMPONENT FIRST-PRINCIPLES CALCULATION ON ISOTOPE EFFECT IN HYDROGEN-BONDED DIELECTRIC MATERIALS K3H(SO4)2 AND K3D(SO4)2

(2008) MASANORI TACHIKAWA   INTEGRATED FERROELECTRICS

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

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

Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): The variational procedure and the zero-flux conditions

(2008) Payam Nasertayoob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Revisiting the foundations of the quantum theory of atoms in molecules: Toward a rigorous definition of topological atoms

(2008) Payam Nasertayoob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

H/D isotope effect in methyl torsional interaction of acetone as calculated by a multicomponent molecular orbital method

(2008) Takayoshi Ishimoto et al.   JOURNAL OF CHEMICAL PHYSICS

Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation

(2008) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

H∕D isotope effect of methyl internal rotation for acetaldehyde in ground state as calculated from a multicomponent molecular orbital method

(2008) Takayoshi Ishimoto et al.   JOURNAL OF CHEMICAL PHYSICS

Orbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H2

(2008) Monika Stanke et al.   JOURNAL OF CHEMICAL PHYSICS

Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions

(2008) Arindam Chakraborty et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multicomponent molecular orbital method by elimination of translational and rotational motions: Application to isotopomers of the hydrogen molecule

(2008) Takayoshi Ishimoto et al.   JOURNAL OF CHEMICAL PHYSICS

Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1

(2008) Sergiy Bubin et al.   JOURNAL OF CHEMICAL PHYSICS

The topological analysis of electronic charge densities: A reassessment of foundations

(2008) Payam Nasertayoob et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS

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