Results 101 to 110 of about 15,459,849 (275)

Generalized quantum defect methods in quantum chemistry [PDF]

, 2006
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2006.Vita.Includes bibliographical references (p. 247-254).The reaction matrix of multichannel quantum defect theory, K, gives a complete picture of the electronic structure and ...
Altunata, Serhan
core  

Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy

, 2012
Identifying molecular species and conformations at surfaces is of interest for both catalytic and biointerfacial research. Here, we present an extinction and second harmonic spectroscopy study of films of crystal violet together with quantum chemistry ab
López, Núria, Macovez, Roberto, Mariano, Marina, Martorell Pena, Jordi, Maymó Camós, Marc   +4 more
core   +1 more source

Ultrahigh Interfacial Thermal Conductance across GaN/BAs Interfaces via Atomic‐Level Engineering

Advanced Science, EarlyView.
The integration of gallium nitride (GaN) with ultrahigh‐thermal‐conductivity boron arsenide (BAs) substrates represents a promising pathway for developing next‐generation high‐power devices. The heat dissipation capability of such integrated systems is fundamentally governed by thermal transport across GaN/BAs interfaces, and buffer layers such as ...
Linfeng Yu, Hongkai Zhang, Haofeng Qin, Yi Zhang, Jinyuan Xu, Yiming Zhao, Dongliang Ding, Jianbin Xu, Sunmi Shin, Zhuhua Zhang, Guangzhao Qin   +10 more
wiley   +1 more source

Ab Initio Thermoelectric Transport Calculations of Alloyed Half‐Heuslers

Advanced Science, EarlyView.
The effect of alloying on the electronic transport of half‐Heusler thermoelectric materials is explored using a fully ab initio approach. A novel method is developed that combines calculations of alloyed supercells with Boltzmann transport, considering the full energy and momentum dependent scattering processes from first principles extracted ...
Ankit Kumar, Bhawna Sahni, Neophytos Neophytou   +2 more
wiley   +1 more source

Quantum chemical modeling of rhodopsin mutants displaying switchable colors

, 2012
We look at the possibility to compute and understand the color change occurring upon mutation of a photochromic protein. Accordingly, ab initio multiconfigurational quantum chemical methods are used to construct basic quantum-mechanics/molecular ...
Melaccio F., Olivucci M., Olivucci, Massimo, Ferré N., Melaccio, Federico, Ferré, Nicolas   +5 more
core   +1 more source

Nonlinear Quantum Effects Drive Grotthuss Proton Conduction in Structured Electrolytes Based on Deep Eutectic Solvents

Advanced Science, EarlyView.
We demonstrate that the inverse relationship between viscosity and conductivity in structured electrolytes can be circumvented by leveraging their hydrogen bonding networks for Grotthuss proton transport. Using a mixture of imidazole and levulinic acid, we show that the existence of extended hydrogen‐bonded chains that can rapidly reorient result in ...
Benworth B. Hansen, Michael S. Chen, Giselle de A. L. e Souza, Kaylie Glynn, Alan Robledo, Emilia Pelegano‐Titmuss, Katherine Hightower, Miguel Muñoz, Rathiesh Pandian, Clemens Burda, Aikaterini Sanida, Mark Dadmun, Burcu E. Gurkan, Steve G. Greenbaum, Mark E. Tuckerman, Joshua R. Sangoro   +15 more
wiley   +1 more source

State-to-State Rate Constants for the O(³P)H₂(v) System: Quasiclassical Trajectory Calculations

Fire
The rate constants of elementary processes in the atom–diatom system O(3P)+H2(v), including the processes of vibrational relaxation and dissociation, were studied using the quasiclassical trajectory method.
Alexey V. Pelevkin, Ilya V. Arsentiev, Ilya N. Kadochnikov, Ivan A. Zubrilin, Evgeny P. Filinov, Denis V. Yakushkin   +5 more
doaj   +1 more source

Conformational analysis of [12]aneN(4) (1,4,7,10-tetraazacyclododecane) and [14]aneN(4) (1,4,8,11-tetraazacyclotetradecane) using molecular mechanics and ab initio methods

, 2000
The macrocyclic polyamines [12]aneN(4) and [14]aneN(4) have been investigated using molecular mechanics (MM3) and ab initio quantum chemical methods.
Bultinck, Patrick, Goeminne, André, Van Alsenoy, C, Van De Vondel, Dirk, Van Alsenoy, Christian, Goeminne, Andr\ue9, Christian Van Alsenoy, Andre Goeminne, Patrick Bultinck, Dirk Van de Vondel   +9 more
core   +1 more source

Emergence of Unconventional Magnetic Order in Strain‐Engineered RuO2/TiO2 Superlattices

Advanced Science, EarlyView.
Epitaxial strain activates unconventional magnetism in rutile RuO2, absent in bulk or relaxed RuO2. Polarized neutron reflectometry with atomic‐layer resolution directly reveals finite magnetization confined to RuO2 layers in fully strained RuO2/TiO2 superlattices on TiO2 (110).
Seung Gyo Jeong, Seungjun Lee, Jin Young Oh, Bonnie Y. X. Lin, Anand Santhosh, Sehwan Song, Sungkyun Park, James M. LeBeau, Alexander J. Grutter, Woo Seok Choi, Tony Low, Valeria Lauter, Bharat Jalan   +12 more
wiley   +1 more source

Doped helium clusters analyzed through quantum chemistry methods

, 2007
20 pages, 8 figures, 3 tables.-- Issue title: "Proceedings from the Eleventh European Workshop on Quantum Systems in Chemistry and Physics"; Oleg Vasyutinskii, Jean Maruani, Piotr Piecuch, Gerardo Delgado-Barrio and Stephen Wilson, eds.A quantum ...
R. Prosmiti, G. Delgado–Barrio, Lara Castells, María Pilar de, D. López–Durán, Delgado Barrio, Gerardo, J. Jellinek, GIANTURCO, Francesco Antonio, M. P. de Lara–Castells, Jellinek, J., P. Villarreal, Prosmiti, Rita, Villarreal, Pablo, López Durán, David, Gianturco, Franco Antonio, Villarreal Herrán, Pablo, Jellinek, Julius, De Lara Castells, María Pilar   +16 more
core   +1 more source