Results 1 to 10 of about 4,874,213 (359)

Molecular orbital theory in cavity QED environments. [PDF]

Nat Commun, 2022
Coupling between molecules and vacuum photon fields inside an optical cavity has proven to be an effective way to engineer molecular properties, in particular reactivity.
Riso RR, Haugland TS, Ronca E, Koch H.
europepmc   +3 more sources

Role of Molecular Orbital Energy Levels in OLED Performance. [PDF]

Sci Rep, 2020
Abundant molecules enable countless combinations of device architecture that might achieve the desirable high efficiency from organic light-emitting diodes (OLEDs).
Yadav RAK, Dubey DK, Chen SZ, Liang TW, Jou JH.   +4 more
europepmc   +2 more sources

Diffractive molecular-orbital tomography [PDF]

Physical Review A, 2017
High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecond- ngstr m resolutions. Molecular orbital tomography requires both the amplitude and phase of the high harmonics.
Zhai, Chunyang, Zhu, Xiaosong, Lan, Pengfei, Wang, Feng, He, Lixin, Shi, Wenjing, Li, Yang, Li, Min, Zhang, Qingbin, Lu, Peixiang   +9 more
openaire   +4 more sources

Accurate molecular recognition from the lowest unoccupied molecular orbital [PDF]

Scientific Reports
The quantification of the lowest unoccupied molecular orbital level (LUMO) for molecular semiconductors is of great importance, because it determines the charge transport process and hence the performances of diverse electronic devices.
Xuehua Zhou, Shixing Yang, Chao Han
doaj   +2 more sources

Molecular orbital breaking in photo-mediated organosilicon Schiff base ferroelectric crystals [PDF]

Nature Communications
Ferroelectric materials, whose electrical polarization can be switched under external stimuli, have been widely used in sensors, data storage, and energy conversion.
Zhu-Xiao Gu, Nan Zhang, Yao Zhang, Bin Liu, Huan-Huan Jiang, Hua-Ming Xu, Peng Wang, Qing Jiang, Ren-Gen Xiong, Han-Yue Zhang   +9 more
doaj   +2 more sources

Tenability on schiff base Hydrazone derivatives and Frontier molecular orbital [PDF]

Heliyon
Context hydrazine compounds based on 1,3,5-triazine were synthesised and their molecular structures were characterised by elemental analysis, Electronic, IR and 1H NMR spectra. The spectral behaviour of the newly prepared compounds in organic solvents of
E.H. El-Mossalamy, Nouf F. Al-Harby, S. Abdel Aal, N.M. Ali, M. El-Desawy, Mahmoud M. Elewa, Mervette El Batouti   +6 more
doaj   +2 more sources

Scrutinizing formally Ni^IV centers through the lenses of core spectroscopy, molecular orbital theory, and valence bond theory. [PDF]

Chem Sci, 2023
DiMucci IM, Titus CJ, Nordlund D, Bour JR, Chong E, Grigas DP, Hu CH, Kosobokov MD, Martin CD, Mirica LM, Nebra N, Vicic DA, Yorks LL, Yruegas S, MacMillan SN, Shearer J, Lancaster KM.   +16 more
europepmc   +3 more sources

Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation

New Journal of Physics, 2014
Fascinating pictures that can be interpreted as showing molecular orbitals have been obtained with various imaging techniques. Among these, angle resolved photoemission spectroscopy (ARPES) has emerged as a particularly powerful method.
M Dauth, M Wiessner, V Feyer, A Schöll, P Puschnig, F Reinert, S Kümmel   +6 more
doaj   +2 more sources

Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction. [PDF]

J Chem Theory Comput, 2020
Kathir RK, de Graaf C, Broer R, Havenith RWA.   +3 more
europepmc   +2 more sources

Dynamical Fragment Molecular Orbital Interaction Analysis of SARS-CoV‑2 RNA-Dependent RNA Polymerase and Remdesivir. [PDF]

ACS Omega
Miyakawa S, Okuwaki K, Kawashima Y, Handa Y, Furuishi T, Yonemochi E, Kato K, Fukuzawa K.   +7 more
europepmc   +2 more sources