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1

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

Curtiss, Larry A., Raghavachari, Krishnan, Redfern, Paul C., Pople, John A.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 498 KB

english, 1997

2

A fifth-order perturbation comparison of electron correlation theories

Krishnan Raghavachari, Gary W. Trucks, John A. Pople, Martin Head-Gordon

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 463 KB

english, 1989

3

Quadratic configuration interaction. A general technique for determining electron correlation energies

Pople, John A., Head-Gordon, Martin, Raghavachari, Krishnan

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 933 KB

english, 1987

4

Gaussian-1 theory: A general procedure for prediction of molecular energies

Pople, John A., Head-Gordon, Martin, Fox, Douglas J., Raghavachari, Krishnan, Curtiss, Larry A.

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 996 KB

english, 1989

5

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

Labat, Frédéric, Ciofini, Ilaria, Hratchian, Hrant P., Frisch, Michael J., Raghavachari, Krishnan, Adamo, Carlo

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 4.51 MB

english, 2011

6

The ground-state singlet potential surface for C2H4

Krishnan Raghavachari, Michael J. Frisch, John A. Pople, Paul von R. Schleyer

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 380 KB

english, 1982

7

Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order

Raghavachari, Krishnan., Pople, John A., Replogle, Eric S., Head-Gordon, Martin.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 980 KB

english, 1990

8

Electrochemical reduction of 5-chloro-2-(2,4-dichlorophenoxy)phenol (triclosan) in dimethylformamide

Kyle N. Knust, Matthew P. Foley, Mohammad S. Mubarak, Sonja Skljarevski, Krishnan Raghavachari, Dennis G. Peters

Journal:

Journal of Electroanalytical Chemistry

Year:

2010

Language:

english

File:

PDF, 462 KB

english, 2010

9

Gaussian-2 theory for molecular energies of first- and second-row compounds

Curtiss, Larry A., Raghavachari, Krishnan, Trucks, Gary W., Pople, John A.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1023 KB

english, 1991

10

Highly correlated systems. Excitation energies of first row transition metals Sc–Cu

Raghavachari, Krishnan, Trucks, Gary W.

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 594 KB

english, 1989

11

Reprint of: A fifth-order perturbation comparison of electron correlation theories

Raghavachari, Krishnan, Trucks, Gary W., Pople, John A., Head-Gordon, Martin

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 281 KB

english, 2013

12

Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine)

Pople, John A., Raghavachari, Krishnan, Frisch, Michael J., Binkley, J. Stephen, Schleyer, Paul V. R.

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 1.18 MB

english, 1983

13

Trucks et al . reply

Trucks, G. W., Raghavachari, Krishnan, Higashi, G. S., Chabal, Y. J.

Journal:

Physical Review Letters

Year:

1991

Language:

english

File:

PDF, 174 KB

english, 1991

14

Theoretical studies in the norbornadiene-quadricyclane system

Raghavachari, Krishnan, Haddon, Robert C., Roth, Heinz D.

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 671 KB

english, 1983

15

Perspective on “Density functional thermochemistry. III. The role of exact exchange”

Krishnan Raghavachari

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 65 KB

english, 2000

16

Infrared linewidths and vibrational lifetimes at surfaces: H on Si(100)

Tully, J. C., Chabal, Y. J., Raghavachari, Krishnan, Bowman, J. M., Lucchese, R. R.

Journal:

Physical Review B

Year:

1985

Language:

english

File:

PDF, 166 KB

english, 1985

17

Structure, stability, and fragmentation of small carbon clusters

Raghavachari, Krishnan, Binkley, J. S.

Journal:

The Journal of Chemical Physics

Year:

1987

Language:

english

File:

PDF, 778 KB

english, 1987

18

Gaussian-4 theory using reduced order perturbation theory

Curtiss, Larry A., Redfern, Paul C., Raghavachari, Krishnan

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 383 KB

english, 2007

19

Electronic structure and bonding in icosahedral C60

R.C. Haddon, L.E. Brus, Krishnan Raghavachari

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 744 KB

english, 1986

20

Isomers of C20. Dramatic effect of gradient corrections in density functional theory

Krishnan Raghavachari, D.L. Strout, G.K. Odom, G.E. Scuseria, J.A. Pople, B.G. Johnson, P.M.W. Gill

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 431 KB

english, 1993

21

Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy

Ramabhadran, Raghunath O., Raghavachari, Krishnan

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 779 KB

english, 2013

22

Atomic Layer Deposition Growth Reactions of Al 2 O 3 on Si(100)-2×1

Halls, Mathew D., Raghavachari, Krishnan

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 103 KB

english, 2004

23

Chlorination of hydrogen-terminated silicon (111) surfaces

Rivillon, Sandrine, Chabal, Yves J., Webb, Lauren J., Michalak, David J., Lewis, Nathan S., Halls, Mathew D., Raghavachari, Krishnan

Journal:

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films

Year:

2005

Language:

english

File:

PDF, 434 KB

english, 2005

24

Historical perspective on: A fifth-order perturbation comparison of electron correlation theories [Volume 157, Issue 6, 26 May 1989, Pages 479–483]

Raghavachari, Krishnan

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 229 KB

english, 2013

25

QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework

Hratchian, Hrant P., Parandekar, Priya V., Raghavachari, Krishnan, Frisch, Michael J., Vreven, Thom

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 199 KB

english, 2008

26

Microscopic reaction mechanisms in hydrogen-loaded germanosilicate fibers: Formation of divalent Ge defects

Zhang, B. L., Raghavachari, Krishnan

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 211 KB

english, 1995

27

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Curtiss, Larry A., Raghavachari, Krishnan, Redfern, Paul C., Rassolov, Vitaly, Pople, John A.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 423 KB

english, 1998

28

Divalent pseudoatoms for modeling Si(100) surfaces

Gamoke, Benjamin C., Das, Ujjal, Hratchian, Hrant P., Raghavachari, Krishnan

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 906 KB

english, 2013

29

Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated Quantum Mechanical/Molecular Dynamics Study

Debnath, Sibali, Yang, Jing, Ortoleva, Peter, Raghavachari, Krishnan

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 9.71 MB

english, 2019

30

Al 5 O 4 : A Superatom with Potential for New Materials Design

Das, Ujjal, Raghavachari, Krishnan

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 1.49 MB

english, 2008

31

Discrete nature of inhomogeneity on stepped H/Si(111) surfaces: Spectroscopic identification of individual terrace sizes

Jakob, P., Chabal, Y. J., Raghavachari, Krishnan, Christman, S. B.

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 217 KB

english, 1993

32

Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactions

DeFrees, D. J., Raghavachari, Krishnan., Schlegel, H. B., Pople, J. A., Schleyer, P. v. R.

Journal:

Journal of Physical Chemistry

Year:

1987

Language:

english

File:

PDF, 970 KB

english, 1987

33

Gn theory

Larry A. Curtiss, Paul C. Redfern, Krishnan Raghavachari

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2011

Language:

english

File:

PDF, 217 KB

english, 2011

34

Structures of C4

Robert A. Whiteside, Raghavachari Krishnan, Douglas J. Defrees, John A. Pople, Paul Von R.^Schleyer

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 321 KB

english, 1981

35

Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies

Larry A Curtiss, Paul C Redfern, Krishnan Raghavachari, John A Pople

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 86 KB

english, 2002

36

Gaussian-3 and related methods for accurate thermochemistry

Larry A. Curtiss, Krishnan Raghavachari

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2002

Language:

english

File:

PDF, 142 KB

english, 2002

37

Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities

Curtiss, Larry A., Redfern, Paul C., Raghavachari, Krishnan, Pople, John A.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 438 KB

english, 1998

38

The surface science of semiconductor processing: gate oxides in the ever-shrinking transistor

Marcus K Weldon, K.T Queeney, Joseph Eng Jr, Krishnan Raghavachari, Yves J Chabal

Journal:

Surface Science

Year:

2002

Language:

english

File:

PDF, 1.39 MB

english, 2002

39

Kinetic model of the chemical etching of Si(111) surfaces by buffered HF solutions

P. Jakob, Y.J. Chabal, Krishnan Raghavachari, R.S. Becker, A.J. Becker

Journal:

Surface Science

Year:

1992

Language:

english

File:

PDF, 737 KB

english, 1992

40

Cluster Model Studies of Atomic Ordering in Group III Sublattice Growth over P-Rich InGaP 2 (001) Surfaces

Gamoke, Benjamin C., Raghavachari, Krishnan

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.45 MB

english, 2013

41

Modeling Nonperiodic Adsorption on Periodic Surfaces: A Composite Energy Approach for Low-Coverage Limits

Gamoke, Benjamin C., Mayhall, Nicholas J., Raghavachari, Krishnan

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

42

Electronic excitation and .pi.-electron interaction in borazine

Doering, John P., Gedanken, Aharon., Hitchock, A. P., Fischer, P., Moore, John., Olthoff, J. K., Tossell, J., Raghavachari, Krishnan., Robin, M. B.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 936 KB

english, 1986

43

Cluster models for the photoabsorption of divalent defects in silicate glasses: Basis set and cluster size dependence

Stefanov, Boris B., Raghavachari, Krishnan

Journal:

Applied Physics Letters

Year:

1997

Language:

english

File:

PDF, 317 KB

english, 1997

44

Reactions of divalent Ge in hydrogen loaded germanosilicate optical fibers: Identification of a new monohydride defect

Zhang, Bulin, Raghavachari, Krishnan

Journal:

Applied Physics Letters

Year:

1995

Language:

english

File:

PDF, 250 KB

english, 1995

45

Direct Reduction of Alkyl Monohalides at Silver in Dimethylformamide: Effects of Position and Identity of the Halogen

Strawsine, Lauren M., Sengupta, Arkajyoti, Raghavachari, Krishnan, Peters, Dennis G.

Journal:

ChemElectroChem

Year:

2015

Language:

english

File:

PDF, 971 KB

english, 2015

46

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

Raghavachari, Krishnan, Saha, Arjun

Journal:

Chemical Reviews

Year:

2015

Language:

english

File:

PDF, 11.85 MB

english, 2015

47

Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)]

Hratchian, Hrant P., Krukau, Aliaksandr V., Parandekar, Priya V., Frisch, Michael J., Raghavachari, Krishnan

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 57 KB

english, 2012

48

Corrigendum: Direct Reduction of Alkyl Monohalides at Silver in Dimethylformamide: Effects of Position and Identity of the Halogen

Strawsine, Lauren M., Sengupta, Arkajyoti, Raghavachari, Krishnan, Peters, Dennis G.

Journal:

ChemElectroChem

Year:

2016

Language:

english

File:

PDF, 229 KB

english, 2016

49

Temperature-Programmed Desorption (TPD) and Density Functional Theory (DFT) Study Comparing the Adsorption of Ethyl Halides on the Si(100) Surface

Zhao, Jing, Noffke, Benjamin W., Raghavachari, Krishnan, Teplyakov, Andrew V.

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.70 MB

english, 2017

50

Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method

Thapa, Bishnu, Erickson, Jon, Raghavachari, Krishnan

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 6.14 MB

2020

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