Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms
Published 2014 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms
Authors
Keywords
Benzo[a]pyrene, Carcinogen, Epoxide, Hydrogen bond, Quantum chemistry, Wavefunction analysis, Electrostatic potential
Journal
STRUCTURAL CHEMISTRY
Volume 25, Issue 5, Pages 1521-1533
Publisher
Springer Nature
Online
2014-04-23
DOI
10.1007/s11224-014-0430-6
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Are Bond Critical Points Really Critical for Hydrogen Bonding?
- (2013) Joseph R. Lane et al. Journal of Chemical Theory and Computation
- Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
- (2013) Tian Lu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance
- (2013) Sergio Manzetti et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- Alternant conjugated oligomers with tunable and narrow HOMO–LUMO gaps as sustainable nanowires
- (2013) Sergio Manzetti et al. RSC Advances
- ARNT controls the expression of epidermal differentiation genes through HDAC- and EGFR-dependent pathways
- (2012) E. D. Robertson et al. JOURNAL OF CELL SCIENCE
- Benchmarking the performance of time-dependent density functional methods
- (2012) Sarom S. Leang et al. JOURNAL OF CHEMICAL PHYSICS
- Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm
- (2012) Tian Lu et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
- (2012) James J. P. Stewart JOURNAL OF MOLECULAR MODELING
- ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD
- (2012) TIAN LU et al. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
- Iron regulatory protein-1 and -2: transcriptome-wide definition of binding mRNAs and shaping of the cellular proteome by iron regulatory proteins
- (2011) M. Sanchez et al. BLOOD
- Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
- (2011) Lori A. Burns et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Multiwfn: A multifunctional wavefunction analyzer
- (2011) Tian Lu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- ERα phenotype, estrogen level, and benzo[a]pyrene exposure modulate tumor growth and metabolism of lung adenocarcinoma cells
- (2011) Susana Lin et al. LUNG CANCER
- The gauge including magnetically induced current method
- (2011) Heike Fliegl et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
- (2011) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Improved chemical energy component analysis
- (2011) I. Mayer PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The role of hydrogen bonding in some diol epoxides
- (2010) Peter Politzer et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Property-optimized Gaussian basis sets for molecular response calculations
- (2010) Dmitrij Rappoport et al. JOURNAL OF CHEMICAL PHYSICS
- Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
- (2010) I. M. Alecu et al. Journal of Chemical Theory and Computation
- Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2010) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Noncovalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP DE-2 with DNA
- (2010) Jacqueline C. Hargis et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Revealing Noncovalent Interactions
- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Hypoxia-inducible factors 1 and 2 are important transcriptional effectors in primary macrophages experiencing hypoxia
- (2009) H.-Y. Fang et al. BLOOD
- Effects of Benzo(e)Pyrene on the Retinal Neurosensory Cells and Human Microvascular Endothelial CellsIn Vitro
- (2009) A. Jayaprakash Patil et al. CURRENT EYE RESEARCH
- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
- (2009) Aleksandr V. Marenich et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Tumor expression of alternatively spliced tissue factor is a prognostic marker in non-small cell lung cancer
- (2009) J. ROLLIN et al. JOURNAL OF THROMBOSIS AND HAEMOSTASIS
- Effects of Benzo[a]pyrene on Autonomic Nervous System of Coke Oven Workers
- (2008) Hong-Mei Zhang et al. JOURNAL OF OCCUPATIONAL HEALTH
- Theoretical studies on the carcinogenic activity of diol epoxide derivatives of PAH: proton affinity and aromaticity as decisive descriptors
- (2008) K. Periya Vijayalakshmi et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
- (2008) Jeng-Da Chai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started