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1

Conformational energies for 2-substituted butanes

Kenneth B. Wiberg, Yi-Gui Wang

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 423 KB

english, 2004

2

Temperature Dependence of Optical Rotation: α-Pinene, β-Pinene Pinane, Camphene, Camphor and Fenchone

Wiberg, Kenneth B., Wang, Yi-gui, Murphy, Michael J., Vaccaro, Patrick H.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 135 KB

english, 2004

3

Petrogenesis of the Pulang porphyry complex, southwestern China: Implications for porphyry copper metallogenesis and subduction of the Paleo-Tethys Oceainc lithosphere

Wang, Peng, Dong, Guo-Chen, Zhao, Guo-Chun, Han, Yi-Gui, Li, Yong-Ping

Journal:

Year:

2018

Language:

english

File:

PDF, 16.02 MB

english, 2018

4

A practical and efficient method to calculate AIM localization and delocalization indices at post-HF levels of theory

Yi-Gui Wang, Nick Henry Werstiuk

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 86 KB

english, 2003

5

Comparison of localization and delocalization indices obtained with Hartree–Fock and conventional correlated methods: Effect of Coulomb correlation

Yi-Gui Wang, Cherif F. Matta, Nick Henry Werstiuk

Journal:

Journal of Computational Chemistry

Year:

2004

File:

PDF, 29 KB

2004

6

Comparison of localization and delocalization indices obtained with Hartree–Fock and conventional correlated methods: Effect of Coulomb correlation

Yi-Gui Wang, Cherif Matta, Nick Henry Werstiuk

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 123 KB

english, 2003

7

Molecular simulation of the enthalpies of argon (1) + methane (2) at different temperatures and pressures

Ming-Xue Guo, Yi-Gui Li, Wen-Chuan Wang, Huan-Zhang Lu

Journal:

Thermochimica Acta

Year:

1993

Language:

english

File:

PDF, 432 KB

english, 1993

8

Two-body integrals for hard sphere fluid in the first coordination layer

Chun-Xi Li, Zi-Hao Wang, Yi-Gui Li

Journal:

Fluid Phase Equilibria

Year:

2002

Language:

english

File:

PDF, 91 KB

english, 2002

9

Analyses of the stability and function of three surface mutants (R82C, K69H, and L32R) of the gene V protein from Ff phage by X-ray crystallography

Shaoyu Su, Yi-Gui Gao, Hong Zhang, Thomas C. Terwilliger, ANDREW H.-J. Wang

Journal:

Protein Science

Year:

1997

Language:

english

File:

PDF, 7.07 MB

english, 1997

10

Kinetic and crystallographic studies of a redesigned manganese-binding site in cytochromecperoxidase

Thomas D. Pfister, Amir Y. Mirarefi, Alan J. Gengenbach, Xuan Zhao, Connor Danstrom, Nicole Conatser, Yi-Gui Gao, Howard Robinson, Charles F. Zukoski, Andrew H.-J. Wang, Yi Lu

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 454 KB

english, 2007

11

Two-body integrals for hard sphere fluid based on Tang–Lu RDF expression

Chun-Xi Li, Zi-Hao Wang, Yi-Gui Li, Jiu-Fang Lu

Journal:

Fluid Phase Equilibria

Year:

2002

Language:

english

File:

PDF, 94 KB

english, 2002

12

The crystal structure of the hyperthermophile chromosomal protein Sso7d bound to DNA

Gao, Yi-Gui, Su, Shao-Yu, Robinson, Howard, Padmanabhan, Savita, Lim, Louis, McCrary, Bradford S., Edmondson, Stephen P., Shriver, John W., Wang, Andrew H.-J.

Journal:

Natural Structural Biology

Year:

1998

Language:

english

File:

PDF, 325 KB

english, 1998

13

10.1038/32455

Wang, Andrew H.-J., Robinson, Howard, Gao, Yi-Gui, McCrary, Bradford S., Edmondson, Stephen P., Shriver, John W.

Journal:

Year:

1998

Language:

english

File:

PDF, 562 KB

english, 1998

14

Time-dependent, protein-directed growth of gold nanoparticles within a single crystal of lysozyme

Wei, Hui, Wang, Zidong, Zhang, Jiong, House, Stephen, Gao, Yi-Gui, Yang, Limin, Robinson, Howard, Tan, Li Huey, Xing, Hang, Hou, Changjun

Journal:

Nature Nanotechnology

Year:

2011

Language:

english

File:

PDF, 3.49 MB

english, 2011

15

A new supermemory gradient method for unconstrained optimization problems

Yi-gui Ou, Guan-shu Wang

Journal:

Optimization Letters

Year:

2012

Language:

english

File:

PDF, 212 KB

english, 2012

16

A theoretical study of C2H3OLi

Yi-gui Wang, Chang-jun Sun, Cong-hao Deng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 698 KB

english, 1998

17

High-resolution A-DNA crystal structures of d(AGGGGCCCCT) : An A-DNA model of poly(dG)·poly(dC)

Yi-Gui Gao, Howard Robinson, Andrew H.-J. Wang

Journal:

Year:

1999

Language:

english

File:

PDF, 990 KB

english, 1999

18

Substitutions at C2′ of Daunosamine in the Anticancer Drug Daunorubicin Alter Its DNA-Binding Sequence Specificity

Yi-gui Gao, Waldemar Priebe, Andrew H.-J. Wang

Journal:

Year:

1996

Language:

english

File:

PDF, 867 KB

english, 1996

19

Crystal structures of the chromosomal proteins Sso7d/Sac7d bound to DNA containing T-G mismatched base-pairs

Shaoyu Su, Yi-Gui Gao, Howard Robinson, Yen-Chywan Liaw, Stephen P Edmondson, John W Shriver, Andrew H.-J Wang

Journal:

Journal of Molecular Biology

Year:

2000

Language:

english

File:

PDF, 628 KB

english, 2000

20

Cyclic diguanylic acid behaves as a host molecule for planar intercalators

Yen-Chywan Liaw, Yi-Gui Gao, Howard Robinson, George M. Sheldrick, L.A.J.M. Sliedregt, Gijs A. van der Marel, Jacques H. van Boom, Andrew H.-J. Wang

Journal:

Year:

1990

Language:

english

File:

PDF, 686 KB

english, 1990

21

The Refined Crystal Structure of an Eel Pout Type III Antifreeze Protein RD1 at 0.62-Å Resolution Reveals Structural Microheterogeneity of Protein and Solvation

Ko, Tzu-Ping, Robinson, Howard, Gao, Yi-Gui, Cheng, Chi-Hing C., DeVries, Arthur L., Wang, Andrew H.-J.

Journal:

Biophysical Journal

Year:

2003

Language:

english

File:

PDF, 898 KB

english, 2003

22

A hybrid ODE-based method for unconstrained optimization problems

Yi-gui Ou, Guan-shu Wang

Journal:

Computational Optimization and Applications

Year:

2012

Language:

english

File:

PDF, 717 KB

english, 2012

23

2‘-Deoxyisoguanosine Adopts More than One Tautomer To Form Base Pairs with Thymidine Observed by High-Resolution Crystal Structure Analysis †

Robinson, Howard, Gao, Yi-Gui, Bauer, Cornelia, Roberts, Christopher, Switzer, Christopher, Wang, Andrew H.-J.

Journal:

Year:

1998

File:

PDF, 279 KB

1998

24

Permanganate Oxidation of Alkenes. Substituent and Solvent Effects. Difficulties with MP2 Calculations

Wiberg, Kenneth B., Wang, Yi-gui, Sklenak, Stepan, Deutsch, Carol, Trucks, Gary

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 174 KB

english, 2006

25

Examination of DFT and TDDFT Methods I

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 302 KB

english, 2009

26

Binding of Daunorubicin to β- d -Glucosylated DNA Found in Protozoa Tryponosoma brucei Studied by X-ray Crystallography

Gao, Yi-gui, Robinson, Howard, Wijsman, Eric R., van der Marel, Gijs A., van Boom, Jacques H., Wang, Andrew H.-J.

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 113 KB

english, 1997

27

Structural Basis of Electron Transfer Modulation in the Purple Cu A Center †

Robinson, Howard, Ang, Marjorie C., Gao, Yi-Gui, Hay, Michael T., Lu, Yi, Wang, Andrew H.-J.

Journal:

Year:

1999

Language:

english

File:

PDF, 279 KB

english, 1999

28

Optical Rotatory Dispersion of 2,3-Hexadiene and 2,3-Pentadiene

Wiberg, Kenneth B., Wang, Yi-gui, Wilson, Shaun M., Vaccaro, Patrick H., Jorgensen, William L., Crawford, T. Daniel, Abrams, Micah L., Cheeseman, James R., Luderer, Mark

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 302 KB

english, 2008

29

Optical Activity of 1-Butene, Butane, and Related Hydrocarbons

Wiberg, Kenneth B., Wang, Yi-gui, Vaccaro, Patrick H., Cheeseman, James R., Trucks, Gary, Frisch, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 236 KB

english, 2004

30

Conformational Effects on Optical Rotation. 2-Substituted Butanes

Wiberg, Kenneth B., Wang, Yi-gui, Vaccaro, Patrick H., Cheeseman, James R., Luderer, Matthew R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 190 KB

english, 2005

31

Examination of DFT and TDDFT Methods II

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.53 MB

english, 2009

32

Effect of Substituents and Conformations on the Optical Rotations of Cyclic Oxides and Related Compounds. Relationship between the Anomeric Effect and Optical Rotation 1

Wiberg, Kenneth B., Wilson, Shaun M., Wang, Yi-gui, Vaccaro, Patrick H., Cheeseman, James R., Luderer, Mark R.

Journal:

Journal of Organic Chemistry

Year:

2007

Language:

english

File:

PDF, 352 KB

english, 2007

33

Crystallographic studies of metal ion - DNA interactions: different binding modes of cobalt(II), copper(II) and barium(II) to N 7 of guanines in Z-DNA and a drug-DNA complex

Gao, Yi-Gui, Sriram, M., Wang, Andrew H.-J.

Journal:

Nucleic Acids Research

Year:

1993

Language:

english

File:

PDF, 709 KB

english, 1993

34

Correlation Effects in EOM-CCSD for the Excited States: Evaluated by AIM Localization Index (LI) and Delocalization Index (DI)

Wang, Yi-Gui, Wiberg, Kenneth B., Werstiuk, Nick H.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 280 KB

english, 2007

35

Crystallization of oligonucleotides and their complexes with antitumor drugs

Wang, Andrew H.-J., Gao, Yi-Gui

Journal:

Year:

1990

Language:

english

File:

PDF, 991 KB

english, 1990

36

Comparison of CIS- and EOM-CCSD-Calculated Adiabatic Excited-State Structures. Changes in Charge Density on Going to Adiabatic Excited States

Wiberg, Kenneth B., Wang, Yi-gui, de Oliveira, Anselmo E., Perera, S. Ajith, Vaccaro, Patrick H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 1.54 MB

english, 2005

37

Distributions of Hydrochloric Acid between Water and Organic Solutions of Tri- n -octylphosphine Oxide: Thermodynamic Modeling

Wang, Houpeng, Qin, Wei, Li, Yi-Gui, Fei, Weiyang

Journal:

Industrial & Engineering Chemistry Research

Year:

2014

Language:

english

File:

PDF, 548 KB

english, 2014

38

Ab Initio Study of the Reaction Mechanism of CH 3+ and CH 3- with CH 2 CNa(OH)

Wang, Yi-gui, Dolg, Michael, Bian, Wen-sheng, Deng, Cong-hao

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 139 KB

english, 1999

39

Electronically Excited States of Methylenecycloalkanes

Wiberg, Kenneth B., Wang, Yi-gui

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 416 KB

english, 2004

40

Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets

Wiberg, Kenneth B., Caricato, Marco, Wang, Yi-Gui, Vaccaro, Patrick H.

Journal:

Year:

2013

Language:

english

File:

PDF, 544 KB

english, 2013

41

Crystallographic Analysis of a Novel Complex of Actinomycin D Bound to the DNA Decamer CGATCGATCG †

Robinson, Howard, Gao, Yi-Gui, Yang, Xiang-lei, Sanishvili, Ruslan, Joachimiak, Andrzej, Wang, Andrew H.-J.

Journal:

Year:

2001

Language:

english

File:

PDF, 966 KB

english, 2001

42

Intramolecular Nonbonded Attractive Interactions: 1-Substituted Propenes

Wiberg, Kenneth B., Wang, Yi-gui, Petersson, George A., Bailey, William F.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 170 KB

english, 2009

43

A Theoretical Study of C 2 H 3 ONa

Wang, Yi-Gui, Sun, Chang-Jun, Deng, Cong-Hao

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 140 KB

english, 1998

44

Chiroptical Properties of 2-Chloropropionitrile

Wiberg, Kenneth B., Wang, Yi-gui, Wilson, Shaun M., Vaccaro, Patrick H., Cheeseman, James R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 120 KB

english, 2005

45

Creating Three Pentacoordinated Carbons in a Six-Membered Ring. An Atoms-in-Molecules and Electron-Localization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues

Werstiuk, Nick Henry, Wang, Yi-Gui

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 840 KB

english, 2003

46

Binding of a Macrocyclic Bisacridine and Ametantrone to CGTACG Involves Similar Unusual Intercalation Platforms †

Yang, Xiang-lei, Robinson, Howard, Gao, Yi-Gui, Wang, Andrew H.-J.

Journal:

Year:

2000

Language:

english

File:

PDF, 794 KB

english, 2000

47

Sum-over-States Calculation of the Specific Rotations of Some Substituted Oxiranes, Chloropropionitrile, Ethane, and Norbornenone

Wiberg, Kenneth B., Wang, Yi-gui, Wilson, Shaun M., Vaccaro, Patrick H., Cheeseman, James R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 561 KB

english, 2006

48

An Atoms in Molecules and Electron Localization Function Computational Study on the Molecular Structure of the 6-Tricyclo[3.2.1.0 2,4 ]octyl Cation

Werstiuk, Nick Henry, Wang, Yi-Gui

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 293 KB

english, 2001

49

Structure and Recognition of Sheared Tandem G·A Base Pairs Associated with Human Centromere DNA Sequence at Atomic Resolution †

Gao, Yi-Gui, Robinson, Howard, Sanishvili, Ruslan, Joachimiak, Andrzej, Wang, Andrew H.-J.

Journal:

Year:

1999

Language:

english

File:

PDF, 989 KB

english, 1999

50

Disparate Behavior of Carbonyl and Thiocarbonyl Compounds: Acyl Chlorides vs Thiocarbonyl Chlorides and Isocyanates vs Isothiocyanates

Wiberg, Kenneth B., Wang, Yi-gui, Miller, Scott J., Puchlopek, Angela L. A., Bailey, William F., Fair, Justin D.

Journal:

Journal of Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 359 KB

english, 2009

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