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scaled-opposite-spin (SOS)
 

(1) Combined Density Functional and Algebraic-Diagrammatic Construction Approach for Accurate Excitation Energies and Transition Moments (J. Chem. Theory Comput. 2019, 15, 4440−4453; 10.1021/acs.jctc.9b00391) CC, TD, ADC, SOS, DFT, TDDFT

(2) Characterization of Charge Transfer in Excited States of Extended Clusters of Ï-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering (J. Phys. Chem. A 2019, 123, 4532−4542; 10.1021/acs.jpca.9b02208) TD, LRC, FL, D-A, CT, em, F2F, GS, DEG, NpH, SOS, TB, DAP, 1-NpOH, FTF, PMDI, e-, DFT, TDDFT

(3) Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order MÃller–Plesset Perturbation Theory (J. Chem. Theory Comput. 2018, 14, 3014−3024; 10.1021/acs.jctc.8b00116) AO, hfc, hf, HFCC, DHDF, SOS, TEI, DFT, DHDFT

(4) Combined TD-DFT-SOS-CIS(D) Study of BOPHY Derivatives with Potential Application in Biosensing (J. Phys. Chem. B 2017, 121, 10850−10858; 10.1021/acs.jpcb.7b09698) PCM, BL, TD, CI, CT, em, St, CIS, ABS, SOS, DFT, TDDFT, PY

(5) Accurate Kohn–Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods (J. Comput. Chem. 2016, 37, 2081−2090; 10.1002/jcc.24436) IP, OEP, SOS, DFT

 
 
 
Science of Synthesis (SoS)
 
 
 
 
sum-over-states (SOS)
 

(1) Isotropic Site-Site Dispersion Potential Determined from Localized Frequency-Dependent Density Susceptibility (Bull. Chem. Soc. Jpn 2019, 92, 1694−1700; 10.1246/bcsj.20190142) HF, MM, SAPT, CPHF, HFD, SOS, SA, SAPT

(2) The 13C nuclear magnetic shielding constants at the singlet excited states in CH2CCH2, CH2O, CH3CHO, CH3NH2, and CO (Chem. Phys. Lett. 2019, 724, 86−89; https://doi.org/10.1016/j.cplett.2019.03.051) SCF, QC, GS, SOS, MC-SCF

(3) Spiral Graphene Nanoribbons with Azulene Defects as Potential Nonlinear Optical Materials (ACS Appl. Nano Mater. 2019, 2, 1648−1654; 10.1021/acsanm.9b00089) NRB, GNR, C, NLO, SOS, 275-51-4

(4) A new method to analyze and understand molecular linear and nonlinear optical responses via field-induced functions: a straightforward alternative to sum-over-states (SOS) analysis (Phys. Chem. Chem. Phys. 2019, 21, 6274−6286; 10.1039/C8CP07362G) NLO, SOS

(5) Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions (Phys. Chem. Chem. Phys. 2019, 21, 5586−5597; 10.1039/C8CP07849A) MCD, RAS, OS, CI, SCF, SOS, TMC, TM, CD

 
 
 
second-order saddle (SoS)
 

(1) Multireference Study of the H2COO (Criegee Intermediate) + O3 Addition: A Reaction of Possible Tropospheric Interest (J. Phys. Chem. A 2020, 124, 1112−1120; 10.1021/acs.jpca.9b11430) TS, SP, C, R, Sn, expt., CA, SoS

(2) Can reactions follow non-traditional second-order saddle pathways avoiding transition states? (Phys. Chem. Chem. Phys. 2019, 21, 12837−12842; 10.1039/C9CP02431J) MEP, TS, C3H6, HE, SoS

 
 
 
silicon on sapphire (SOS)
 

(1) Polarity Control of Heteroepitaxial GaN Nanowires on Diamond (Nano Lett. 2017, 17, 3582−3590; 10.1021/acs.nanolett.7b00741) N, Si, O, WZ, SOS, KPFM, NW, KFM

(2) Heteroepitaxial Writing of Silicon-on-Sapphire Nanowires (Nano Lett. 2016, 16, 7317−7324; 10.1021/acs.nanolett.6b02004) IC, IP, SiNW, Si, SOS, FET, NW

(3) “Click” Patterning of Self-Assembled Monolayers on Hydrogen-Terminated Silicon Surfaces and Their Characterization Using Light-Addressable Potentiometric Sensors (Langmuir 2015, 31, 9646−9654; 10.1021/acs.langmuir.5b02069) OML, PR, CA, WCA, H, Alk, ML, Si, OEG, SAM, SOS, LAPS

 
 
 
second order scattering (SOS)
 

(1) Size-dependent modulation of fluorescence and light scattering: a new strategy for development of ratiometric sensing (Mater. Horiz. 2018, 5, 454−460; 10.1039/C7MH00872D) LS, CD, FL, C, Co, SOS, FDS, VC, AA, FOS

(2) Size-dependent modulation of fluorescence and light scattering: a new strategy for development of ratiometric sensing (Mater. Horiz. 2018, 5, 454−460; 10.1039/C7MH00872D) LS, CD, FL, C, Co, SOS, FDS, VC, AA, FOS

(3) Determination of Ag+ ions by a graphene oxide based dual-output nanosensor with high selectivity (RSC Adv. 2016, 6, 36218−36222; 10.1039/C6RA00048G) GO, ET, PET, DAN, PIET, SOS

(4) Resonance Rayleigh scattering and resonance nonlinear scattering methods for the determination of nicardipine hydrochloride using eosin Y as a probe (RSC Adv. 2016, 6, 25887−25893; 10.1039/C5RA25851K) VdW, IR, EM, QC, DL, TEM, ABS, RRS, Eosin, NP, SOS, FDS

(5) A novel ternary system for the determination of ascorbic acid concentration based on resonance Rayleigh scattering (Anal. Methods 2015, 7, 9963−9970; 10.1039/C5AY02479J) LS, AA, DL, VC, 57-13-6, RLS, AA, RRS, SOS, FDS

 
 
 
singlet order selection (SOS)
 

(1) Nuclear Spin Singlet Order Selection by Adiabatically Ramped RF Fields (J. Phys. Chem. B 2016, 120, 11978−11986; 10.1021/acs.jpcb.6b08879) SOS

 
 
 
spin-opposite-scaled (SOS)
 
 
 
February 19, 2020
氷点下5度割れ。
February 19, 2020
DBUで落とすのかと思ってました。
Chem. Lett. 2020, 49 (3), 252−253.
February 18, 2020
「呉カレーふりかけ」なるものを試した。
February 18, 2020
不斉反応です。
Org. Lett. 2020, 22 (3), 1135−1138.
February 17, 2020
ステーキハウス但馬でステーキランチをいただきました。
February 17, 2020
デヒドロヒドロアリール化?。
Org. Lett. 2020, 22 (3), 1124−1129.
February 14, 2020
大根を食い尽くす。
February 14, 2020
タイトルそのまんまです。
Angew. Chem. Int. Ed. 2020, 59 (8), 3147−3150.
よく読まれている記事をアーカイブ化しました。
June 8, 2017
フリッツ・ロンドンさんご提唱。
March 22, 2016
もはや質量保存の法則なんぞどうでもいいらしい 。
December 29, 2015
忘れないように書き留めておきました。
February 19, 2019
JACSと比較することでちょっと見えてきたこととは?
December 21, 2015
超音波でいけるのか。
June 7, 2016
放電すると残量が増えていく!
November 14, 2019
冬将軍到来。
November 29, 2019
iPhoneのポイントカードアプリが増える増える。
October 23, 2019
まとめました。コインランドリーでプログラミング。
January 11, 2019
この浮気者〜!。
Angew. Chem. Int. Ed. 2019, 58 (3), 882−886.
December 10, 2019
脱ロイリー化。
Org. Lett. 2019, 21 (23), 9330−9333.
September 3, 2019
カルベンとかの教科書反応とは違う様式。
J. Am. Chem. Soc. 2019, 141 (34), 13336−13340.
April 25, 2019
ジメチルスルフィドが脱離します。
Org. Lett. 2019, 21 (8), 2518−2522.
January 1, 2020
2018年と比較すると興味深い傾向が
December 11, 2019
ご参考になれば
March 11, 2016
分子ではないですよ。
June 7, 2016
バッテリーを交換しても充電できないままだが何かが変だった話。
May 28, 2016
無理くりになりましたので、結果は予想通りに。
October 5, 2017
にゃー→まぉー→あぅー
読みたいけと読んでいない論文を、構造式を描きながら紹介します(2019年10〜12月)。
February 11, 2018
うん、やっぱりこうなるよね。
September 30, 2019
WordPress最後の記事。
November 22, 2016
何を習ったかを思い出せ。
December 29, 2015
JavascriptとPerlを組み合わせ、アクセスランキングなどをWebに表示させたいときなどに使います。
December 26, 2019
部分日食見えず。
(c) Nanoniele, 2003-