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1

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

Mosey, Nicholas J., Liao, Peilin, Carter, Emily A.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 639 KB

english, 2008

2

Competition between Orbitals and Stress in Mechanochemistry

Gurpaul S. Kochhar, Adrian Bailey, Prof. Nicholas J. Mosey

Journal:

Angewandte Chemie

Year:

2010

Language:

english

File:

PDF, 557 KB

english, 2010

3

Ab initio molecular dynamics simulations with a HOMO–LUMO gap biasing potential to accelerate rare reaction events

Nicholas J. Mosey, Anguang Hu, Tom K. Woo

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 213 KB

english, 2003

4

Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

Jahangiri, Soran, Mosey, Nicholas J

Journal:

Year:

2018

Language:

english

File:

PDF, 1.89 MB

english, 2018

5

Competition between Orbitals and Stress in Mechanochemistry

Gurpaul S. Kochhar, Adrian Bailey, Prof. Nicholas J. Mosey

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 576 KB

english, 2010

6

Amine Exchange in Formamidines: An Experimental and Theoretical Study

Marinha dF. Capela, Dr. Nicholas J. Mosey, Liyan Xing, Dr. Ruiyao Wang, Dr. Anne Petitjean

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 1.12 MB

english, 2011

7

Shear strength of chromia across multiple length scales: An LDA + U study

Nicholas J. Mosey, Emily A. Carter

Journal:

Acta Materialia

Year:

2009

Language:

english

File:

PDF, 468 KB

english, 2009

8

Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales

Nicholas J. Mosey, Emily A. Carter

Journal:

Journal of the Mechanics and Physics of Solids

Year:

2009

Language:

english

File:

PDF, 793 KB

english, 2009

9

Insights into the chemical behavior of zinc dialkyldithiophosphate anti-wear additives in their isomeric and decomposed forms through molecular simulation

Nicholas J. Mosey, Tom K. Woo

Journal:

Tribology International

Year:

2006

Language:

english

File:

PDF, 326 KB

english, 2006

10

Experimental and computational determination of Brønsted coefficients for equilibrium transfer of the O,O-dimethyl phosphorothioyl group between oxyanion nucleophiles

David R. Edwards, Christopher I. Maxwell, Robert W. Harkness, Alexei A. Neverov, Nicholas J. Mosey, R. Stan Brown

Journal:

Journal of Physical Organic Chemistry

Year:

2012

Language:

english

File:

PDF, 1.31 MB

english, 2012

11

Free-Energy Landscapes of Ion Movement through a G-Quadruplex DNA Channel

Parisa Akhshi, Prof. Dr. Nicholas J. Mosey, Prof. Dr. Gang Wu

Journal:

Angewandte Chemie

Year:

2012

Language:

english

File:

PDF, 1.76 MB

english, 2012

12

Free-Energy Landscapes of Ion Movement through a G-Quadruplex DNA Channel

Parisa Akhshi, Prof. Dr. Nicholas J. Mosey, Prof. Dr. Gang Wu

Journal:

Angewandte Chemie International Edition

Year:

2012

Language:

english

File:

PDF, 1.77 MB

english, 2012

13

Transition from concerted to stepwise processes as a function of leaving group ability: density functional theory and experimental study of lyoxide-promoted cleavages of phosphorothioate and phosphate triesters in water and methanol

Christopher I. Maxwell, C. Tony Liu, Alexei A. Neverov, Nicholas J. Mosey, Robert Stan Brown

Journal:

Journal of Physical Organic Chemistry

Year:

2012

Language:

english

File:

PDF, 1.49 MB

english, 2012

14

Temporal quantum mechanics/molecular mechanics: Extending the time scales accessible in molecular dynamics simulations of reactions

Prakash Dayal, Sabine A. Weyand, Joanne McNeish, Nicholas J. Mosey

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 808 KB

english, 2011

15

Prediction of reaction barriers and force-induced instabilities under mechanochemical conditions with an approximate model: A case study of the ring opening of 1,3-cyclohexadiene

Bailey, Adrian, Mosey, Nicholas J.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.55 MB

english, 2012

16

A generalization of the charge equilibration method for nonmetallic materials

Nistor, Razvan A., Polihronov, Jeliazko G., Müser, Martin H., Mosey, Nicholas J.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 563 KB

english, 2006

17

Controlled synthesis and alkaline earth ion binding of switchable formamidoxime-based crown ether analogs

Yan, Yi, Zhao, Weiwen, Bhagavathy, Ganga Viswanathan, Faurie, Alexandre, Mosey, Nicholas J., Petitjean, Anne

Journal:

Chemical Communications

Year:

2012

Language:

english

File:

PDF, 867 KB

english, 2012

18

Methanolysis of Thioamide Promoted by a Simple Palladacycle Is Accelerated by 10 8 over the Methoxide-Catalyzed Reaction

Liu, C. Tony, Maxwell, Christopher I., Pipe, Stephanie G., Neverov, Alexei A., Mosey, Nicholas J., Brown, R. Stan

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 824 KB

english, 2011

19

Alkoxyamine-derived Formamidines: Configurational Control and Molecular Folding

Zhao, Weiwen, Wang, Ruiyao, Mosey, Nicholas J., Petitjean, Anne

Journal:

Organic Letters

Year:

2011

Language:

english

File:

PDF, 1.94 MB

english, 2011

20

Mechanistic and Computational Study of a Palladacycle-Catalyzed Decomposition of a Series of Neutral Phosphorothioate Triesters in Methanol

Liu, C. Tony, Maxwell, Christopher I., Edwards, David R., Neverov, Alexei A., Mosey, Nicholas J., Brown, R. Stan

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 2.63 MB

english, 2010

21

DFT Computational Study of the Methanolytic Cleavage of DNA and RNA Phosphodiester Models Promoted by the Dinuclear Zn (II) Complex of 1,3-Bis(1,5,9-triazacyclododec-1-yl)propane

Maxwell, Christopher I., Mosey, Nicholas J., Stan Brown, R.

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 3.49 MB

english, 2013

22

calculations

Mosey, Nicholas J., Carter, Emily A.

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 520 KB

english, 2007

23

Stepwise Intramolecular Photoisomerization of NHC-Chelate Dimesitylboron Compounds with C–C Bond Formation and C–H Bond Insertion

Rao, Ying-Li, Chen, Leanne D., Mosey, Nicholas J., Wang, Suning

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 2.62 MB

english, 2012

24

Chiral Periodic Mesoporous Organosilicates Based on Axially Chiral Monomers: Transmission of Chirality in the Solid State

MacQuarrie, Stephanie, Thompson, Matthew P., Blanc, Alexandre, Mosey, Nicholas J., Lemieux, Robert P., Crudden, Cathleen M.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 463 KB

english, 2008

25

Ultra stable self-assembled monolayers of N-heterocyclic carbenes on gold

Crudden, Cathleen M., Horton, J. Hugh, Ebralidze, Iraklii I., Zenkina, Olena V., McLean, Alastair B., Drevniok, Benedict, She, Zhe, Kraatz, Heinz-Bernhard, Mosey, Nicholas J., Seki, Tomohiro, Keske, E

Journal:

Nature Chemistry

Year:

2014

Language:

english

File:

PDF, 2.96 MB

english, 2014

26

Formation of Zinc Phosphate Polymers and Networks through the Insertion of Metathiophosphates into Zinc Dialkyldithiophosphates

Mosey, Nicholas J., Woo, Tom K.

Journal:

Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 52 KB

english, 2005

27

A Quantum Chemical Study of the Unimolecular Decomposition Mechanisms of Zinc Dialkyldithiophosphate Antiwear Additives

Mosey, Nicholas J., Woo, Tom K.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 270 KB

english, 2004

28

Effect of Adhesive Interactions on Static Friction at the Atomic Scale

Carkner, Carolyn J., Haw, Sarah M., Mosey, Nicholas J.

Journal:

Physical Review Letters

Year:

2010

Language:

english

File:

PDF, 467 KB

english, 2010

29

Slip Mechanisms of Hydroxylated α-Al 2 O 3 (0001)/(0001) Interfaces: A First-Principles Molecular Dynamics Study

Carkner, Carolyn J., Mosey, Nicholas J.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 4.15 MB

english, 2010

30

Tuning the mesogenic properties of 5-alkoxy-2-(4-alkoxyphenyl)pyrimidine liquid crystals: the effect of a phenoxy end-group in two sterically equivalent series

Thompson, Matthew, Carkner, Carolyn, Bailey, Adrian, Mosey, Nicholas J., Kapernaum, Nadia, Lemieux, Robert P.

Journal:

Liquid Crystals

Year:

2014

Language:

english

File:

PDF, 498 KB

english, 2014

31

Tribochemistry of Aldehydes Sheared between (0001) Surfaces of α-Alumina from First-Principles Molecular Dynamics

Haw, Sarah M., Mosey, Nicholas J.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 7.01 MB

english, 2012

32

Density functional theory study of methoxide promoted and Zn (II) -complexed methoxide promoted cleavages of aryl- and alkyl acetates in methanol. Transition from concerted to stepwise processes as a function of leaving group ability

Maxwell, Christopher I., Neverov, Alexei A., Mosey, Nicholas J., Stan Brown, R.

Journal:

Journal of Physical Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 1.71 MB

english, 2014

33

Spirooxazine to Merooxazine Interconversion in the Presence and Absence of Zinc: Approach to a Bistable Photochemical Switch

Tian, Zhiyuan, Stairs, Robert A., Wyer, Martin, Mosey, Nicholas, Dust, Julian M., Kraft, Thomas M., Buncel, Erwin

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.29 MB

english, 2010

34

Finite Temperature Structure and Dynamics of Zinc Dialkyldithiophosphate Wear Inhibitors: A Density Functional Theory and ab Initio Molecular Dynamics Study

Mosey, Nicholas J., Woo, Tom K.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 194 KB

english, 2003

35

An ab Initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates

Mosey, Nicholas J., Woo, Tom K.

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 441 KB

english, 2006

36

Mechanism of the Addition of Nonenolizable Aldehydes and Ketones to (Di)metallenes (R 2 XYR 2 , X = Si, Ge Y = C, Si, Ge): A Density Functional and Multiconfigurational Perturbation Theory Study

Mosey, Nicholas J., Baines, Kim M., Woo, Tom K.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 212 KB

english, 2002

37

Photo- and Thermal-Induced Multistructural Transformation of 2-Phenylazolyl Chelate Boron Compounds

Rao, Ying-Li, Amarne, Hazem, Chen, Leanne D., Brown, Matthew L., Mosey, Nicholas J., Wang, Suning

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 1023 KB

english, 2013

38

Erratum: Ultra stable self-assembled monolayers of N-heterocyclic carbenes on gold

Crudden, Cathleen M., Horton, J. Hugh, Ebralidze, Iraklii I., Zenkina, Olena V., McLean, Alastair B., Drevniok, Benedict, She, Zhe, Kraatz, Heinz-Bernhard, Mosey, Nicholas J., Seki, Tomohiro, Keske, E

Journal:

Nature Chemistry

Year:

2014

Language:

english

File:

PDF, 520 KB

english, 2014

39

Corrigendum: Ultra stable self-assembled monolayers of N-heterocyclic carbenes on gold

Crudden, Cathleen M., Horton, J. Hugh, Ebralidze, Iraklii I., Zenkina, Olena V., McLean, Alastair B., Drevniok, Benedict, She, Zhe, Kraatz, Heinz-Bernhard, Mosey, Nicholas J., Seki, Tomohiro, Keske, E

Journal:

Nature Chemistry

Year:

2014

Language:

english

File:

PDF, 526 KB

english, 2014

40

On the pressure-induced loss of crystallinity in orthophosphates of zinc and calcium

Shakhvorostov, Dmitry, Müser, Martin H., Mosey, Nicholas J., Munoz–Paniagua, David J., Pereira, Gavin, Song, Yang, Kasrai, Masoud, Norton, Peter R.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.07 MB

english, 2008

41

Correlating cation coordination, stiffness, phase transition pressures, and smart materials behavior in metal phosphates

Shakhvorostov, Dmitry, Müser, Martin H., Mosey, Nicholas J., Song, Yang, Norton, Peter R.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 358 KB

english, 2009

42

Compression-induced transformation of aldehydes into polyethers: A first-principles molecular dynamics study

Mosey, Nicholas J.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.40 MB

english, 2010

43

Energy dissipation via quantum chemical hysteresis during high-pressure compression: A first-principles molecular dynamics study of phosphates

Mosey, Nicholas J., Woo, Tom K., Müser, Martin H.

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 122 KB

english, 2005

44

Behavior of Two-Dimensional Hydrogen-Bonded Networks under Shear Conditions: A First-Principles Molecular Dynamics Study

Whyte, Stephanie A., Mosey, Nicholas J.

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 4.16 MB

english, 2015

45

Tuning the mesomorphic properties of phenoxy-terminated smectic liquid crystals: the effect of fluoro substitution

Thompson, Matthew, Carkner, Carolyn, Mosey, Nicholas J., Kapernaum, Nadia, Lemieux, Robert P.

Journal:

Year:

2015

Language:

english

File:

PDF, 2.45 MB

english, 2015

46

Systematic study of the synthesis and coordination of 2-(1,2,3-triazol-4-yl)-pyridine to Fe( ii ), Ni( ii ) and Zn( ii ); ion-induced folding into helicates, mesocates and larger architectures, and application to magnetism and self-selection

Wu, Nan, Melan, Caroline F. C., Stevenson, Kristina A., Fleischel, Olivier, Guo, Huan, Habib, Fatemah, Holmberg, Rebecca J., Murugesu, Muralee, Mosey, Nicholas J., Nierengarten, Hélène, Petitjean, Ann

Journal:

Dalton Transactions

Year:

2015

Language:

english

File:

PDF, 4.64 MB

english, 2015

47

The tensile strengths of heterogeneous interfaces: A comparison of static and dynamic first-principles calculations

Zhu, Hongjuan, Mosey, Nicholas J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.89 MB

english, 2011

48

Chemical response of aldehydes to compression between (0001) surfaces of α-alumina

Haw, Sarah M., Mosey, Nicholas J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

49

Computing the Anharmonic Vibrational Spectrum of UF 6 in 15 Dimensions with an Optimized Basis Set and Rectangular Collocation

Manzhos, Sergei, Carrington, Tucker, Laverdure, Laura, Mosey, Nicholas

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 774 KB

english, 2015

50

[ASME World Tribology Congress III - Washington, D.C., USA (September 12–16, 2005)] World Tribology Congress III, Volume 1 - Molecular Mechanisms of Anti-Wear Pad Formation and Functionality

Mosey, Nicholas J., Müser, Martin H., Woo, Tom K.

Year:

2005

Language:

english

File:

PDF, 319 KB

english, 2005