Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Srirangam V. Addepalli"'
Autor:
Jiangping Wang, Upakarasamy Lourderaj, Li Yang, William L. Hase, M. T. Rodgers, Srirangam V. Addepalli, Oleg A. Mazyar, Emilio Martínez-Núñez
Publikováno v:
The Journal of Physical Chemistry C. 112:9377-9386
Classical trajectory simulations are performed to study energy transfer in collisions of protonated diglycine, gly2-H+, and dialanine, ala2-H+, ions with a fluorinated octanethiol self-assembled monolayer (F-SAM) surface for collision energies Ei in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4368f08f04a8b9ece9ca7b6038bf015c
https://doi.org/10.1021/jp712069b
https://doi.org/10.1021/jp712069b
Size Effects on the Kinetics of Heat Transfer from a Nanoscale Diamond Particle to a Diamond Surface
Publikováno v:
The Journal of Physical Chemistry C. 112:8564-8569
Nonequilibrium molecular dynamics simulations were performed to study the kinetics of heat transfer across the interface of a hot diamond {111} nanoparticle and a diamond {111} surface whose bulk temperature was maintained at 300 K. The heat transfer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::400c7a8db2d09d494918c31064404224
https://doi.org/10.1021/jp077211b
https://doi.org/10.1021/jp077211b
Autor:
Srirangam V. Addepalli, Emilio Martínez-Núñez, Saulo A. Vázquez, Oleg A. Mazyar, John R. Morris, Grigoriy Vayner, William L. Hase, Asif Rahaman
Publikováno v:
The Journal of Physical Chemistry A. 111:12785-12794
Dynamics of Ar atom collisions with a perfluorinated alkanethiol self-assembled monolayer (F-SAM) surface on gold were investigated by classical trajectory simulations and atomic beam scattering techniques. Both explicit-atom (EA) and united-atom (UA
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62beea18f0e7d16d84a4fbcd9c6a9f96
https://doi.org/10.1021/jp076431m
https://doi.org/10.1021/jp076431m
Publikováno v:
The Journal of Physical Chemistry C. 111:1754-1763
Nonequilibrium molecular dynamics simulations were performed to study the dynamics of heat transfer across the interface of two H-terminated diamond {111} nanosurfaces. It was found that when the surfaces are brought into contact, a coherent low-freq
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ed3f11803b158353c9aa4074897807c
https://doi.org/10.1021/jp065571d
https://doi.org/10.1021/jp065571d
Autor:
Buddhadev Maiti, Yun-An Yan, Jorge A. Morales, Jennifer Laraque, Christopher G. Myers, Srirangam V. Addepalli, Kakha Tsereteli
Publikováno v:
Chemical Physics Letters. 414:405-411
Preliminary results of an exhaustive study of H + + HC CH at E Lab = 30 eV within the electron nuclear dynamics (END) and coherent state dynamics (CSD) theories are herein presented. Current END–CSD method employs frozen Gaussian wave packets in th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bef274bfe2d3d12acaccf38e54d32f54
https://doi.org/10.1016/j.cplett.2005.08.086
https://doi.org/10.1016/j.cplett.2005.08.086
Publikováno v:
Journal of the American Chemical Society. 133(21)
Abietic acid, a constituent of pine resin, is naturally derived from abietadiene --a process that requires four enzymes: one (abietadiene synthase) for conversion of the acyclic, achiral geranylgeranyl diphosphate to the polycyclic, chiral abietadien
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9db3391cb68492d1a2d62fdcf2359e1c
https://pubmed.ncbi.nlm.nih.gov/21548620
https://pubmed.ncbi.nlm.nih.gov/21548620
Publikováno v:
The journal of physical chemistry. A. 113(10)
Electronic structure theory calculations, using MP2 theory and the DFT functionals OPBE, OLYP, HCTH407, BhandH, and B97-1, were performed to characterize the structures, vibrational frequencies, and energies for stationary points on the Cl(-) + CH(3)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34e908d2e80ff43adfb05ff4fff1828c
https://pubmed.ncbi.nlm.nih.gov/19115824
https://pubmed.ncbi.nlm.nih.gov/19115824
Autor:
Wibe A deJong, Srirangam V. Addepalli, Shuji Kato, Upakarasamy Lourderaj, William L. Hase, Grigoriy Vayner, T. L. Windus, José G López
Publikováno v:
Journal of the American Chemical Society. 129(32)
A direct dynamics simulation at the B3LYP/6-311+G(d,p) level of theory was used to study the F- + CH3OOH reaction dynamics. The simulations are in excellent agreement with a previous experimental study (J. Am. Chem. Soc. 2002, 124, 3196). Two product
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95ebb1c8f83ec23cc3b89aeedc36d0e3
https://pubmed.ncbi.nlm.nih.gov/17658801
https://pubmed.ncbi.nlm.nih.gov/17658801
Publikováno v:
The Journal of Chemical Physics. 125:014317
A direct chemical dynamics simulation, at the B3LYP6-31G(d) level of theory, was used to study the post-transition state intramolecular and unimolecular dynamics for the O3 + propene reaction. Comparisons of B3LYP6-31G(d) with CCSD(T)/cc-pVTZ and oth
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec39a3310c756e52b1c678c2ea6e420b
https://doi.org/10.1063/1.2206785
https://doi.org/10.1063/1.2206785
Publikováno v:
Journal of Physical Chemistry A; Mar2009, Vol. 113 Issue 10, p1976-1984, 9p