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Atoms in molecules
Bader's Theory of Atoms in Molecules
FORCE FIELDS for PROTEIN SIMULATIONS by JAY W. PONDER
1 an Introduction to the Quantum Theory of Atoms in Molecules
Electronic Reprint Critical Examination of the Radial Functions in the Hansen
Some Notes On: What Is an Atom in a Molecule
1.3 Structures of Covalent Compounds 13
DFT and QTAIM Study of the Tetra-Tert ... -.:. Michael Pittelkow
Atoms in Molecules
Description of Aromaticity with the Help of Vibrational Spectroscopy: Anthracene and Phenanthrene Robert Kalescky, Elfi Kraka, and Dieter Cremer*
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Chemical Bonding in Crystals: New Directions
Quantum Walks in Polycyclic Aromatic Hydrocarbons
Analysis of Hydrogen Bonds in Crystals
Thermodynamic Properties for Applications in Chemical Industry Via Classical Force fields
Next-Generation Quantum Theory of Atoms in Molecules for the Ground and Excited States of Fulvene
Z,E-Isomerism in a Series of Substituted Iminophosphonates: Quantum Chemical Research
Atomic Structure & Chemical Bonding
Synthesis and Structural Studies of Two New Anthracene Derivatives
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Antechamber, an Accessory Software Package for Molecular Mechanical Calculations Junmei Wang1*, Wei Wang1, Peter A
NBO Applications, 1980-1997 (1176)
Quantum Chemical Calculations on CHOP Derivatives—Spanning the Chemical Space of Phosphinidenes, Phosphaketenes, Oxaphosphirenes, and COP− Isomers
Polarization of Electron Density Databases of Transferable
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Why Kinked Is More Stable Than Straight
Predictive Modeling of Polycyclic Aromatic Hydrocarbon Formation During Pyrolysis
A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions
Constitutional Vs Conformational Isomers
Enhanced Thermoelectric Properties in Anthracene Molecular Device With
An Interacting Quantum Atoms Approach to Constructing A
Unusual Complexes of P (CH) 3 with FH, Clh, And
An Atomtyping Toolset for Molecular Mechanics Force Fields
Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-In-Molecule Neural Network
Molecular Geometry and Bonding Theories
Generalized Polansky Index As an Aromaticity Measure in Polycyclic Aromatic Hydrocarbons
The Quantum Theory of Atoms in Molecules in Condensed Charge Density Space
Π-Electron Content of Rings in Polycyclic Conjugated Compounds
Stretching Bonds in Main Group Element Compounds—Borderlines
Polarizable Force Fields for Biomolecular Simulations
Collision Induced Fragmentation of Molecules and Molecular Clusters Knockout Driven Reactions in Fullerenes and Pahs