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scaled-opposite-spin (SOS)
 

(1) Multicomponent Orbital-Optimized Perturbation Theory Methods: Approaching Coupled Cluster Accuracy at Lower Cost (J. Phys. Chem. Lett. 2020, 11, 1578−1583; 10.1021/acs.jpclett.0c00090) CC, AE, HL, QM, Al, WF, SOS

(2) 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

(3) 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

(4) 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

(5) 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

 
 
 
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 21, 2020
ケイデンスを上げる。
February 21, 2020
青色光照射下での反応です。
J. Am. Chem. Soc. 2020, 142 (7), 3366−3370.
February 20, 2020
株主総会の日。
February 20, 2020
エノラートの幾何異性制御。
Org. Lett. 2020, 2 (3), 791−794.
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.
よく読まれている記事をアーカイブ化しました。
November 29, 2019
iPhoneのポイントカードアプリが増える増える。
January 27, 2016
最近は少し「ふつう」になりました。
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 12, 2016
時代はどんどん進んでいきますね
October 28, 2019
可視光照射下での[4+2]環化付加。
Angew Chem. Int. Ed. 2019, 58 (44), 15762−15766.
April 25, 2019
まとめました。
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)。
H4OやH14などの分子構造をむりくり計算しました。信じるも信じないもあなた次第。
August 26, 2019
アレンと鉛ヒドリドの反応。
Chem. Commun. 2019, 55 (69), 10238−10240.
December 25, 2019
チキンレッグを温める。
June 23, 2017
ケイ素-炭素結合て、案外切れやすいんですよね。
January 23, 2016
シンプルな水素還元てのもいいですね。
September 8, 2017
カルボニル化合物としてアセトン、ルイス酸として3フッ化ホウ素をピックアップ。
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。
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
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。
June 7, 2016
放電すると残量が増えていく!
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。
December 29, 2015
忘れないように書き留めておきました。
(c) Nanoniele, 2003-