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2007, ISBN 9780471713425, xviii, 478
Steven M. Bachrach, PhD, is the Dr. D. R. Semmes Distinguished Professor of Chemistry at Trinity University in San Antonio, Texas.?Dr... 
Mathematics | Mathematical models | Chemistry, Organic
Book
ISSN 1359-7345, 3/2019, Volume 55, Issue 25, pp. 365 - 3653
Nano-Saturn complexes with a planar horizontal ring can be constructed by selective nitrogen substitution into the ortho -positions in polyaryl macrocycles. A... 
Journal Article
12/2006, ISBN 9780471713425
Book
Journal of Cheminformatics, ISSN 1758-2946, 2012, Volume 4, Issue 1, pp. 34 - 34
Exchange of chemical structures between practicing chemists is essential to chemical communication. The International Chemical Identifier (InChI) provides a... 
COMPUTER SCIENCE, INFORMATION SYSTEMS | CHEMISTRY, MULTIDISCIPLINARY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | Computers | Chemistry | Algorithms | Databases | Search engines | Communication | Personal computers | Chemical communication | software | Informatics | Computer programs
Journal Article
2014, 2nd ed., ISBN 9781118671139, Volume 9781118291924, 640
The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven... 
Life Sciences | Chemistry | Organic | Biochemistry | Computational & Molecular Modeling | SCIENCE | Physical & Theoretical
eBook
1996, Computer applications in chemistry books, ISBN 9780841232235, xv, 344
Book
Chemical communications (Cambridge, England), ISSN 1359-7345, 01/2019, Volume 55, Issue 25, pp. 3650 - 3653
Nano-Saturn complexes with a planar horizontal ring can be constructed by selective nitrogen substitution into the ortho-positions in polyaryl macrocycles. A... 
Saturn | Enthalpy
Journal Article
Journal of Cheminformatics, ISSN 1758-2946, 12/2009, Volume 1, Issue 1, pp. 1 - 8
Journal Article
The Journal of Clinical Endocrinology & Metabolism, ISSN 0021-972X, 08/2004, Volume 89, Issue 8, pp. 3651 - 3655
The International Society for Clinical Densitometry (ISCD) periodically holds Position Development Conferences for the purpose of establishing standards and... 
WOMEN | OSTEOPOROSIS | ENDOCRINOLOGY & METABOLISM | Absorptiometry, Photon | Humans | Osteoporosis - diagnosis
Journal Article
Journal of organic chemistry, ISSN 1520-6904, 2019, Volume 85, Issue 2, pp. 674 - 681
A number of variants of the recently synthesized cycloparaphenylene lemniscates G have been explored at omega B97X-D/6-311G(d). Lemniscates with four to eight... 
CHEMISTRY, ORGANIC | AROMATICITY | ENERGY | BOND | DERIVATIVES
Journal Article
Chemical communications (Cambridge, England), ISSN 1364-548X, 2019, Volume 55, Issue 25, pp. 3650 - 3653
Nitrogen substitution into the positions in polyaryl macrocycles creates planar or ribbon structures leading to such structures as this nano-Saturn with a flat... 
FULLERENES | DFT | C-60 | LIGAND | CHEMISTRY, MULTIDISCIPLINARY | CYCLOPARAPHENYLENES
Journal Article
Journal of organic chemistry, ISSN 0022-3263, 03/2019, Volume 84, Issue 6, pp. 3467 - 3476
Extended hydrogen bond networks can substantially increase basicity through stabilization of the resultant conjugate acid. In this study, the chiral superbases... 
EPOXIDES | ASYMMETRIC-SYNTHESIS | ENANTIOSELECTIVE DEPROTONATION | GAS-PHASE | CHEMISTRY, ORGANIC | CHLORIDE-INDUCED CYCLIZATION | NEUTRAL ORGANIC-BASES | POLYAMINOPHOSPHAZENES | MODIFIED GUANIDINES | PROTON SPONGES | RATIONAL DESIGN
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2013, Volume 117, Issue 35, pp. 8484 - 8491
The structures of ExBox 4+ 1 and its host–guest complexes with the linear acenes benzene, naphthalene, anthracene, and tetracene were optimized using DFT... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2008, Volume 112, Issue 16, pp. 3722 - 3730
PBE1PBE/6-311+G(d,p) computations exploring the microsolvation of neutral and zwitterionic glycine are reported. A broad configuration search was performed to... 
NUMBER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | ISOMERS | CHEMISTRY, PHYSICAL | ZWITTERION-WATER COMPLEX | DENSITY-FUNCTIONAL THEORY | ENERGIES | CONFORMERS | ELECTRONIC-STRUCTURE | Solvation | Analysis | Mechanical properties | Density functionals | Chemical properties | Glycine | Structure | Zwitterions
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2011, Volume 115, Issue 11, pp. 2396 - 2401
The three smallest symmetrical paracyclophanes, having tethers with two, three, or four methylene groups, have been examined with four density functional... 
A: Molecular Structure, Quantum Chemistry, General Theory | DENSITY FUNCTIONALS | LIGANDS | DIMER | THERMOCHEMISTRY | NUCLEAR-MAGNETIC-RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CRYSTAL | NONCOVALENT INTERACTIONS | PLANAR | PARACYCLOPHANES | Density functionals | Usage | Cyclophanes | Chemical properties | Research
Journal Article
Annual Reports on the Progress of Chemistry - Section B, ISSN 0069-3030, 11/2010, Volume 16, pp. 47 - 427
...REVIEW www.rsc.org/annrepb | Annual Reports B Computational organic chemistry Steven M. Bachrach DOI: 10.1039/b927078g The 2009 literature pertaining... 
Journal Article
Journal of physical organic chemistry, ISSN 0894-3230, 2018, Volume 31, Issue 7, pp. e3840 - n/a
A number of 1,3,1′,3′‐tetrasubstituted bisadamantylidenes are examined with 4 different density functional methods (BP86‐D3, ωB97X‐D, B3LYP, and B3LYP‐D3) and... 
strained alkenes | bisadamantylidene | singlet‐triplet gap | twisted alkenes | alkene rotational barrier | singlet-triplet gap | Nuclear magnetic resonance spectroscopy | Chemical properties | Isomerization | Olefins
Journal Article
1995, A Johns Hopkins health book, ISBN 0801850916, x, 465
Book
The Journal of Organic Chemistry, ISSN 0022-3263, 03/2008, Volume 73, Issue 6, pp. 2466 - 2468
Computation of the ring strain energy of 1,1-dimethylcyclobutane with a variety of methods reveals that there is no significant enthalpic component of the... 
DENSITY | CHEMISTRY, ORGANIC | RING STRAIN | GAUSSIAN-3 | STRAIN-ENERGY | Thermal properties | Methyl carbonate | Enthalpy | Analysis | Ring-opening polymerization | Chemical properties | Structure
Journal Article
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