Zobrazeno 1 - 10
of 64
pro vyhledávání: '"H. B. Schlegel"'
Autor:
Hrant P. Hratchian, H. B. Schlegel
Publikováno v:
Journal of chemical theory and computation. 1(1)
The reaction path is a key concept in the theoretical description of a chemical reaction. The intrinsic reaction coordinate is defined as the steepest descent path in mass-weighted Cartesian coordinates that connects the transition state to reactants
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::016c281b8d61624c515fdfafa815aa70
https://pubmed.ncbi.nlm.nih.gov/26641116
https://pubmed.ncbi.nlm.nih.gov/26641116
Autor:
Robert A. Whiteside, H. B. Schlegel, Warren J. Hehre, Robert F. Hout, J. S. Binkley, John A. Pople, D. J. Defrees, Michael J. Frisch, R. Krishnan
Publikováno v:
International Journal of Quantum Chemistry. 20:269-278
Molecular orbital techniques for the ab initio computation of harmonic force constants are reviewed. Extensive applications with the split-valence 3-21G basis are described and a systematic comparison between theoretical and experimental frequencies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9cb135ecd5f9e08e03d742ffcf5ce12
https://doi.org/10.1002/qua.560200829
https://doi.org/10.1002/qua.560200829
Publikováno v:
International Journal of Quantum Chemistry. 16:225-241
The complete spin-orbital formulation of the analytical first and second derivatives of the Hartree-Fock (HF) energy as well as the analytical first derivative of the correlated second-order Moller-Plesset perturbation energy (MP2) is presented. Some
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7b80f76171a0b5780372a8cbfa981c0d
https://doi.org/10.1002/qua.560160825
https://doi.org/10.1002/qua.560160825
Publikováno v:
Molecular Physics. 104:701-714
Geometry optimization of large QM/MM systems is usually carried out by alternating a second-order optimization of the QM region using internal coordinates (‘macro-iterations’), and a first-order optimization of the MM region using Cartesian coord
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::badc211468865ac6c6de1a8f02427eca
https://doi.org/10.1080/00268970500417846
https://doi.org/10.1080/00268970500417846
Autor:
Hrant P. Hratchian, H. B. Schlegel
Publikováno v:
The Journal of Physical Chemistry A. 106:165-169
The study of reaction pathways is imperative to the investigation of potential energy surfaces. The intrinsic reaction coordinate is defined as the steepest descent path in mass weighted coordinates that connects the transition state to reactants and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ec39114bcf870cc2235b71859dc142c
https://doi.org/10.1021/jp012125b
https://doi.org/10.1021/jp012125b
Autor:
Peng George Wang, Ming Xian, Niroshan Ramachandran, K. Wang, Z. Wen, Xi Chen, Bulent Mutus, H. B. Schlegel, Xiaoping Tang
Publikováno v:
The Journal of Organic Chemistry. 66:6064-6073
A series of fluorophore-labeled S-nitrosothiols were synthesized, and their fluorescence enhancements upon removal of the nitroso (NO) group were evaluated either by transnitrosation or by photolysis. It was shown that, with a suitable alkyl linker,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d18bc728829d1249054b736c6f1ee1e8
https://doi.org/10.1021/jo015658p
https://doi.org/10.1021/jo015658p
Autor:
Jason B. Cross, Yoichiro Shimura, Shahriar Mobashery, H. B. Schlegel, Lakshmi P. Kotra, Rafael Fridman
Publikováno v:
Journal of the American Chemical Society. 123:3108-3113
Matrix metalloproteinases (MMPs) are important hydrolytic enzymes with profound physiological and pathological functions in living organisms. MMPs are produced in their inactive zymogenic forms, which are subsequently proteolytically activated in an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0db5923106fde574dc1f6a70d3c23702
https://doi.org/10.1021/ja001896a
https://doi.org/10.1021/ja001896a
Publikováno v:
The Journal of Physical Chemistry A. 104:9500-9505
The surface-enhanced Raman scattering (SERS) spectra for phthalimide (PIMH) vacuum evaporated, cast onto silver island films, and from colloidal silver are clearly identified with the formation of a phthalimide−silver complex (chemisorption). The p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca7a366c94501fa90ab9f5f19db0a6c8
https://doi.org/10.1021/jp002071q
https://doi.org/10.1021/jp002071q
Publikováno v:
The Journal of Organic Chemistry. 61:8547-8550
Ab initio molecular orbital calculations have been performed on the ring-opening reactions of the cyclopropylcarbinyl radical and analogs containing methyl substitution on the ring. The barrier height and heat of reaction for the cyclopropylcarbinyl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::17526d6f9a80d9bc0109d9615900d836
https://doi.org/10.1021/jo961312g
https://doi.org/10.1021/jo961312g
Publikováno v:
Journal of the American Chemical Society. 118:12758-12765
The strength of the O−O bond is of fundamental importance in a variety of chemical processes. Traditionally, a value of 34 kcal/mol has been ascribed to a generic O−O bond dissociation energy. The present, high-level ab initio calculations indica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6b15963b56cb1b18c3749e337a7d531
https://doi.org/10.1021/ja961838i
https://doi.org/10.1021/ja961838i