(2016.12.03)

Legend: Applied Chemical System

Reference

H2O, H2CO
H5C2NO2

GlycineChem. Phys. Lett. 381 (2004) 277.
Chemistry Letters 33 (2004) 1372.

H5C2NO2Glycine

Chem. Phys. Lett. 398 (2004) 240.

HCN, (H2O)2, H12C6N2O2

Chem. Phys. Lett. 404 (2005) 95.

H2CO, H4C3

PropyneJ. Phys. Chem. A 109 (2005) 5742.

H3C2N

Acetonitrile

J. Phys. Chem. A 109 (2005) 7319.

HC3N

Cyanoacetylene

Chem. Phys. Lett. 418 (2006) 208.

H5CN, H6C2NO2, H7C2NO, H6C2N2O

Astrophys. J. 640 (2006) 823.

H7C2NO2

Chemistry Lett. 35 (2006) 492.

Alanine

C20J. Chem. Phys. 124 (2006) 174306.
H2CO, H2CO2, LiCHO, AlCHO, CuCHO, HCO2Li, J. Phys. Chem. A 110 (2006) 8933.
H16O8
H4C2O

(H2O)8Acetoaldehyde

J. Phys. Chem. A 111 (2007) 4527.
J. Phys. Chem. A 111 (2007) 5099.

H10BC2N(CH3)2NH-BH3

Organomet. 26 (2007) 3597.

H17O8+

H+(H2O)8J. Phys. Chem. A 111 (2007) 10732.

H7C2+, H9C3+
H10C5O3Ru

Chem. Phys. Lett. 447 (2007) 21.
H8C5O3–RuH2

J. Phys. Chem. A 111 (2007) 1368.

H2S-(H2O)n (n=5, 6, 7)

J. Phys. Chem. A 112 (2008) 2963.

(OH)2PS2Cu-CH3O2

J. Phys. Chem. A 112 (2008) 5720.

H2CO

CHem. Phys. Lett. 460 (2008) 55.

(H2O)n (n=2-5)

J. Chem. Phys. 129 (2008) 074315.

H2CO, H3C2N, H7C2NO2,Phys. Scripta 78 (2008) 058122.

H4CO2S2PCu

Tetrahedron Lett. 49 (2008) 6841.

RuHCl-BINAP

J. Am. Chem. Soc. 130 (2008) 17228.

H3CO3Chem. Phys. Lett. 469 (2009) 57.

H+(H2O)n (n=5, 6, 7)

J. Compt. Chem. 30 (2009) 952.

H2COJ. Phys. Chem. A 113 (2009) 1704.

H6Si6

Organomet. 28 (2009) 2218.

(H2CO)(H2O)100, Si6(C12H17)6J. Chem. Theoret. Compt. 5 (2009) 2736.

H9O4Cl HCl(H2O)4Chem. Phys. 358 (2009) 196.

H2CO

J. Chem. Phys. 130 (2009) 114304.

RuHCl-BINAP

J. Mol. Catalysis A 324 (2010) 133.

R2Si=NR (R=CH2Ph, Ph, 1-adamntyl, SiMe3)
New J. Chem. 34 (2010) 1637.
H6C6
J. Chem. Theory Comput. 6(2010) 1538.
H6C3O
J. Phys. Chem. Lett. 1 (2010) 1841.
O-Si(001)

J. Phys. Chem. C 114 (2010) 15671.

H2CO-H2O

J. Phys. Chem. A 114 (2010) 11896.

H6C3O

J. Phys. Chem. A 114 (2010) 9864.

H8C4O

Chem. Phys. Chem. 11 (2010) 3883.

R2CO-R3PCR2

J. Chem. Phys. 132 (2010) 241102.

H6C6

Chem. Phys. Lett. 503 (2011) 322.

H2CO, Ar38, C20, (H2O)8, H+(H2O)8Mol. Sci. 5 (2011) A0042.

(H2O)n (n=3-11)

Chem. Science 2 (2011) 686.

In- (n=3, 5, 7)Compt. Theo. Chem. 973 (2011) 69.

NO3J. Phys. Chem. Lett. 2 (2011) 934.

RCO2H+R2COAngew. Chem. Int. Ed. 50 (2011) 644.

C10H8-O2

J. Phys. Chem. Lett. 2, (2011) 852.

H2C=CH-OH+H2CO+H2O

J. Chem. Theory Comput. 7 (2011) 2335.

HCo(CO)3+CO+H2+C2H4

J. Chem. Theory Comput. 8 (2012) 380.

C3H6O, (C3H6O)2Phys. Chem. Chem. Phys. 14 (2012) 712.
BCNOS "Progress in Theoretical Chemistry and Physics", 22 (2012) 381, Springer.
H2CO, H6C3O
Adv. Phys. Chem. 2012 (2012) 268124.
H9C9N3(H3C3N)3J. Phys. Chem. A 112 (2012) 7937.
H2O+H2C=C(H)OH+H2CO in (H2O)299

J. Chem. Theory Comput. 8 (2012) 5058.

H2CO2J. Phys. Chem. Lett. 3 (2012) 1900.

NO3

J. Chem. Theory Comput. 8 (2012) 2600.

Zr4H8, (C5Me4SiMe3)Zr(CH2SiMe3)3

Organomet. 32 (2013) 2145.

Ptn (n=6, 7), Pt6O, Pt6O(N2O), Pt7O, Pt7O2 J. Phys. Chem. A 117 (2013) 1275.

Na(H2O)n (n=<8)(NSC=Si)R6 (R=H, Me, Ant, Xyl)Chem. Phys. 419 (2013) 124.
J. Am. Chem. Soc. 135 (2013) 10606.

C6H

J. Chem. Phys. 139 (2013) 224311.

H2C2O

J. Phys. Chem. A 117 (2013) 7001.

H3CNH2J. Phys. Chem. A 117 (2013) 5757.
H4C3,H5C2NO2,H6C3O2, HCo(CO)3+CO+H2+C2H4 Phys.Chem.Chem.Phys.15(2013)3683.
PhCHO+C6H9-OSiMe3
J. Chem. Theory Comput. 9 (2013) 2882.
PhCHO+C6H9-OSiMe3+Eu(H2O)8
J. Am. Chem. Soc. 135 (2013) 13972.
NO3

J. Chem. Theory Comput. 9 (2013) 893.

H6C3O

Z. Phys. Chem.10 (2013) 1524.

H4C2, H6C3

J. Chem. Theory Comput. 9 (2013) 4116.

H2CO2Chem. Lett. 43 (2014) 93.

PhCHO+C4H3O-OSiMe3+H2O

Chem. Asian J. 9 (2014) 305.

H8C5O

J. Comput. Chem. 35 (2014) 166.

TerpeneChemical Science DOI:10.1039 (2014).

H6C6Chem. Lett. 43 (2014) 702.

H5C2NO2K+Chem.Phys. 440 (2014) 135.

H5CO3S

J. Phys. Chem. A 118 (2014) 4019.

C6N

J. Compt. Chem. 35 (2014) 1568.

H2COS+H2O, H2COS+2H2O

Phys. Chem. Chem. Phys. 16 (2014) 24401.

2,3-disila-1,3-butadiene

Chem. Eur. J. 20 (2014) 9424.

MeReO3CH2N2Organmetallics 33 (2014) 3840.

Angew. Chem. 126 (2014) 4721.
(t-Bu-C2O)2(NPH2)+BH3NH3
C10H10, RuHCl-BINAP, Si6(C12H17)6, CH3CHO, Bull. Chem. Soc. Jpn 87 (201) 1315.
CH3NO2

J. Chem. Phys. 140 (2014) 244310.

H2NO

J. Chem. Phys. 141 (2014) 154303.

H2Au8

J. Chem. Theo. Comput. 10 (2014) 1623.

H6C4, H6C5N2O2, H6C9O2

J. Phys. Chem. A 118 (2014) 12050.

Glycine Schiff base+Benzyl bromide

J. Phys. Chem. B 118 (2014) 5154.

NH2CH2CH2CN

J. Chem. Phys. 142 (2015) 074307.

(12,8)-[4]CC⊃C60(CH2)2NMe

Chemical Science 6 (2015) 2746.

C16, C18, C20, C24, C28, C32, C36, C40

Chem. Lett. 44 (2015) 712.

(C16)2, (C24)3, Prism-C2n Sheet (n=6,8,12)

Chem. Phys. Lett. 633 (2015) 120.

Cn Tube (n=3-8, 10, 12, 12, 16, 18, 20)

Chem. Phys. Lett. 635 (2015) 180.

[RuH{(S,S)-TsNCH(C6H5)CH(C6H5)NH2}(p-cymene) Chem. Asian J. 10 (2015) 112.

Eu3+ complex with DODP

J. Am. Chem. Soc. Catalysis 5 (2015) 3731.

CH3Cl+CN, CH3Br+CN, CF3Cl+CN, CF3Br+CN Chem. Phys. Phys. Chem.16 (2015) 181.
Isopenicillin, HCHO+CH2=CH-OH, CH2=CH-O-CH2CH=CH2 Int.J.Quant.Chem.115(2015)258.
H2CO, H2CO2J. Am. Chem. Soc. 137 (2015) 3433.

Au5J. Chem. Phys. 143 (2015) 014301.

RNHCOCHROCOR, RNHCOCHRNRCOR J. Org. Chem. 80 (2015) 5652.
4-aryl-3,4-dihydropyrimidin-2(1H)-one
J. Org. Chem. 80 (2015) 6959.
J. Phys. Chem. C 119 (2015) 11120.
Aun (n=2-11)
Serine (C3H7NO3)

Tetrahedron Lett. 56 (2015) 142.

C2nH4 (n=3-20), C2n (n=24, 30, 36)

Chem. Phys. Lett. 639 (2015) 178.

C6H6

Bull. Chem. Soc. Jpn, 88 (2015) 1284-1290.

C16H4, C40H4, C48, C60, C72, Wavy Carbons Chem. Phys. Lett. 639 (2015)178-182.
C2H4S+ (Ethylene sulfide cation)

Chem. Phys. Lett. 641 (2015) 97-103.

Au5

J. Chem. Phys. 143 (2015) 177102.

C3H8, C3H7, C3H6, C3H5, C3H4, C3H3 Phys. Chem. Chem. Phys. 17 (2015) 27789-27805.
Benzene, naphthalene, phenanthrene,
Anthracene, pyrene

Phys. Chem. Chem. Phys. 17 (2015) 22561-22565.

Substituted allyl vinyl ether

J. Phys. Chem. A 119 (2015) 11641-11649.

Aceneimide compounds

J. Phys. Chem. A 119 (2015) 11479-11487.

Silyl enol ether Fe(II) complexes

J. Am. Chem. Soc. 137 (2015) 11085-11094.

[LiBH3NH2]3J. Compt. Chem. 37 (2016) 1259-1264.

NC-CH3X (X = F, Cl)

J. Compt. Chem. 37 (2016) 487-493.

10-P-323,7-di(tert-butyl)-5-aza-2,8-dioxa-l-phosphabicyclo[3.3.0]octa-2,4,6-triene
ACS Catal. 6 (2016) 4859-4870.
Alpha-substituted alkinoates

ACS Catal. 6 (2016) 2988-2996.

Cellulose dimer – M+ (M=Li, K, Cs)

Chem. Phys. Lett. 648 (2016) 119-123.

Boron nitride

Chem. Lett. 45 (2016) 333-335.

L-serine (HO-CH2-CH(NH2)-COOH)

Chem. Phys. Lett. 652 (2016) 209-215.

fac-[Re1(bpy)(CO)3(PR3)]+ complex

Phys. Chem. Phys. Chem. 18 (2016) 17557-17564.

(CaCO3)n (n=2-4)

Phys. Chem. Phys. Chem. 18 (2016) 2690-2698.

Alpha-pyrone, coumarine

Phys. Chem. Phys. Chem. 18 (2016) 2629-2638.

Allyl vinyl ether

J. Chem. Phys. B 120 (2016) 1961-1971.

EuIII(H2O)8+Trimethylsilyl cyclohexanoate+benzaldehyde
Acc. Chem. Res. 49 (2016) 763-773.
(LiNH2BH3)4ReX(CO)3(bpy) (X=Cl, Br, I)

J. Phys. Chem. A 120 (2016) 145-152.
J. Chem. Theory Comput. 12 (2016) 2335-2345.

Furan, dibenzofuran

Chem. Lett. Doi:10.1246/cl.160398.

CH3IClComputation 4 (2016) 23.

D-Glucose

To be continued.

J. Chem. Theory Comput. 12 (2016) 5293-5308.