Cleavage fracture of a crystal: Density functional theory calculations based on a model which includes structural relaxationsLazar, P.; Podloucky, R. · Physical Review B · 2008

Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculationsWang, Ning; Jiang, Tao; Yang, Yanqiu; Tian, Jie; Hu, Sheng; Peng, Shuming; Yan, Liuming · RSC Adv. · 2015

Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 2. Studies of X−X and X−Y (X, Y = C, N, O, S, Halogen) Bonds ^†DiLabio, G. A.; Pratt, D. A. · The Journal of Physical Chemistry A · 2000

Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. Part 3. A Single Approach for X—H, X—X, and X—Y, (X, Y: C, N, O, S, Halogen) Bonds.Erin R. Johnson; Owen J. Clarkin; Gino A. DiLabio · 2004

Kinetics of the Addition of Olefins to Si-Centered Radicals: The Critical Role of Dispersion Interactions Revealed by Theory and ExperimentJohnson, Erin R.; Clarkin, Owen J.; Dale, Stephen G.; DiLabio, Gino A. · The Journal of Physical Chemistry A · 2015

Chiroptical Spectroscopy of SurfactantsPolavarapu, Prasad L.; Vijay, R. · The Journal of Physical Chemistry A · 2012

Vibrational Analysis of UreaKeuleers, R.; Desseyn, H. O.; Rousseau, B.; Van Alsenoy, C. · The Journal of Physical Chemistry A · 1999

Molecular Structure of ThioureaPuzzarini, Cristina · The Journal of Physical Chemistry A · 2012

Asphaltene Molecular Size and StructureGroenzin, Henning; Mullins, Oliver C. · The Journal of Physical Chemistry A · 1999

Blue-Shifting Hydrogen BondsHermansson, Kersti · The Journal of Physical Chemistry A · 2002

Electronegativity:  Chemical Hardness IReed, James L. · The Journal of Physical Chemistry A · 1997

Electronegativity:  Chemical Hardness IIReed, James L. · The Journal of Physical Chemistry A · 1997

Demystifying an Electrochemical OscillatorRudolph, Manfred; Hromadova, Magdalena; de Levie, Robert · The Journal of Physical Chemistry A · 1998