Loading…
Bond Paths Are Not Chemical Bonds
Bader, Richard F. W
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2009)
Get full text
Journal Article
Loading…
Assessment of the “6-31+G + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes
Yang, Yue, Weaver, Michael N, Merz, Kenneth M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Get full text
Journal Article
Loading…
Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and α-Aminoxylation Reactions
Wheeler, Steven E, Moran, Antonio, Pieniazek, Susan N, Houk, K. N
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2009)
Get full text
Journal Article
Loading…
Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model
Bryantsev, Vyacheslav S, Diallo, Mamadou S, van Duin, Adri C. T, Goddard III, William A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.09.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.09.2008)
Get full text
Journal Article
Loading…
Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles
Curutchet, Carles, Poater, Jordi, Solà, Miquel, Elguero, José
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.08.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.08.2011)
Get full text
Journal Article
Loading…
Partial Oxidation of Propylene Catalyzed by VO3 Clusters: A Density Functional Theory Study
Wang, Zhe-Chen, Xue, Wei, Ma, Yan-Ping, Ding, Xun-Lei, He, Sheng-Gui, Dong, Feng, Heinbuch, Scott, Rocca, Jorge J, Bernstein, Elliot R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2008)
Get full text
Journal Article
Loading…
Hydrolysis of a Chlorambucil Analogue. A DFT study
Pineda, F. P, Ortega-Castro, J, Alvarez-Idaboy, J. R, Frau, J, Cabrera, B. M, Ramírez, J. C, Donoso, J, Muñoz, F
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.03.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.03.2011)
Get full text
Journal Article
Loading…
Effective Fragment Potential Study of the Influence of Hydration on the Vibrational Spectrum of Glucose
Vrančić, Christian, Petrich, Wolfgang
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.11.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.11.2011)
Get full text
Journal Article
Loading…
The Vibrational Spectrum of Parabanic Acid by Inelastic Neutron Scattering Spectroscopy and Simulation by Solid-State DFT
Hudson, Matthew R, Allis, Damian G, Hudson, Bruce S
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.03.2010)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (18.03.2010)
Get full text
Journal Article
Loading…
Fluoxetine and Norfluoxetine Revisited: New Insights into the Electrochemical and Spectroscopic Properties
Garrido, E. Manuela, Garrido, Jorge, Calheiros, Rita, Marques, M. Paula M, Borges, Fernanda
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Get full text
Journal Article
Loading…