# Theme issue ‘Modern theoretical chemistry’ compiled and edited by Anthony Stace, David Clary, Hua Guo, Jonathan Tennyson, and Paul Madden

# Index by author

13 March 2018; volume 376, issue 2115

## A

### Ard, Shaun G.

- You have accessRestricted accessResearch article:
#### Probing the rate-determining region of the potential energy surface for a prototypical ion–molecule reaction

Changjian Xie, Xinguo Liu, Brendan C. Sweeny, Thomas M. Miller, Shaun G. Ard, Nicholas S. Shuman, Albert A. Viggiano, Hua GuoPhil. Trans. R. Soc. A 2018 376 20170146; DOI: 10.1098/rsta.2017.0146. Published 5 February 2018

## B

### Baskerville, Adam L.

- You have accessRestricted accessResearch article:
#### Hartree–Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms

Andrew W. King, Adam L. Baskerville, Hazel CoxPhil. Trans. R. Soc. A 2018 376 20170153; DOI: 10.1098/rsta.2017.0153. Published 5 February 2018

### Besley, Elena

- You have accessRestricted accessResearch article:
#### Dynamic simulations of many-body electrostatic self-assembly

Eric B. Lindgren, Benjamin Stamm, Yvon Maday, Elena Besley, A. J. StacePhil. Trans. R. Soc. A 2018 376 20170143; DOI: 10.1098/rsta.2017.0143. Published 5 February 2018

### Besley, Nicholas A.

- You have accessRestricted accessResearch article:
#### Quantum chemical study of the structure, spectroscopy and reactivity of NO

^{+}.(H_{2}O)_{n=1−5}clustersKirsty A. Linton, Timothy G. Wright, Nicholas A. BesleyPhil. Trans. R. Soc. A 2018 376 20170152; DOI: 10.1098/rsta.2017.0152. Published 5 February 2018

### Breckenridge, W. H.

- You have accessRestricted accessResearch article:
#### Interactions of C

^{+}(^{2}) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients*P*_{J}William D. Tuttle, Rebecca L. Thorington, Larry A. Viehland, W. H. Breckenridge, Timothy G. WrightPhil. Trans. R. Soc. A 2018 376 20170156; DOI: 10.1098/rsta.2017.0156. Published 5 February 2018

## C

### Chen, Yuting

- Open AccessJohn C. Hey, Emily J. Doyle, Yuting Chen, Roy L. JohnstonPhil. Trans. R. Soc. A 2018 376 20170154; DOI: 10.1098/rsta.2017.0154. Published 5 February 2018

### Clary, David C.

- You have accessRestricted accessAnthony J. Stace, David C. ClaryPhil. Trans. R. Soc. A 2018 376 20170460; DOI: 10.1098/rsta.2017.0460. Published 5 February 2018
- You have accessRestricted accessResearch article:
#### Application of one-dimensional semiclassical transition state theory to the CH

_{3}OH + H ⇌ CH_{2}OH/CH_{3}O + H_{2}reactionsXiao Shan, David C. ClaryPhil. Trans. R. Soc. A 2018 376 20170147; DOI: 10.1098/rsta.2017.0147. Published 5 February 2018

### Cox, Hazel

- You have accessRestricted accessResearch article:
#### Hartree–Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms

Andrew W. King, Adam L. Baskerville, Hazel CoxPhil. Trans. R. Soc. A 2018 376 20170153; DOI: 10.1098/rsta.2017.0153. Published 5 February 2018

## D

### Doyle, Emily J.

- Open AccessJohn C. Hey, Emily J. Doyle, Yuting Chen, Roy L. JohnstonPhil. Trans. R. Soc. A 2018 376 20170154; DOI: 10.1098/rsta.2017.0154. Published 5 February 2018

### Dunne, Lawrence J.

- You have accessRestricted accessResearch article:
#### Statistical mechanics of binary mixture adsorption in metal–organic frameworks in the osmotic ensemble

Lawrence J. Dunne, George ManosPhil. Trans. R. Soc. A 2018 376 20170151; DOI: 10.1098/rsta.2017.0151. Published 5 February 2018

## F

### Farantos, Stavros C.

- You have accessRestricted accessStavros C. FarantosPhil. Trans. R. Soc. A 2018 376 20170148; DOI: 10.1098/rsta.2017.0148. Published 5 February 2018

## G

### Guo, Hua

- You have accessRestricted accessResearch article:
#### Probing the rate-determining region of the potential energy surface for a prototypical ion–molecule reaction

Changjian Xie, Xinguo Liu, Brendan C. Sweeny, Thomas M. Miller, Shaun G. Ard, Nicholas S. Shuman, Albert A. Viggiano, Hua GuoPhil. Trans. R. Soc. A 2018 376 20170146; DOI: 10.1098/rsta.2017.0146. Published 5 February 2018

## H

### Hey, John C.

- Open AccessJohn C. Hey, Emily J. Doyle, Yuting Chen, Roy L. JohnstonPhil. Trans. R. Soc. A 2018 376 20170154; DOI: 10.1098/rsta.2017.0154. Published 5 February 2018

## J

### Johnston, Roy L.

- Open AccessJohn C. Hey, Emily J. Doyle, Yuting Chen, Roy L. JohnstonPhil. Trans. R. Soc. A 2018 376 20170154; DOI: 10.1098/rsta.2017.0154. Published 5 February 2018

## K

### King, Andrew W.

- You have accessRestricted accessResearch article:
#### Hartree–Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms

Andrew W. King, Adam L. Baskerville, Hazel CoxPhil. Trans. R. Soc. A 2018 376 20170153; DOI: 10.1098/rsta.2017.0153. Published 5 February 2018

### Kyuberis, Aleksandra A.

- You have accessRestricted accessResearch article:
#### High-accuracy water potential energy surface for the calculation of infrared spectra

Irina I. Mizus, Aleksandra A. Kyuberis, Nikolai F. Zobov, Vladimir Yu. Makhnev, Oleg L. Polyansky, Jonathan TennysonPhil. Trans. R. Soc. A 2018 376 20170149; DOI: 10.1098/rsta.2017.0149. Published 5 February 2018

## L

### Lindgren, Eric B.

- You have accessRestricted accessResearch article:
#### Dynamic simulations of many-body electrostatic self-assembly

Eric B. Lindgren, Benjamin Stamm, Yvon Maday, Elena Besley, A. J. StacePhil. Trans. R. Soc. A 2018 376 20170143; DOI: 10.1098/rsta.2017.0143. Published 5 February 2018

### Linton, Kirsty A.

- You have accessRestricted accessResearch article:
#### Quantum chemical study of the structure, spectroscopy and reactivity of NO

^{+}.(H_{2}O)_{n=1−5}clustersKirsty A. Linton, Timothy G. Wright, Nicholas A. BesleyPhil. Trans. R. Soc. A 2018 376 20170152; DOI: 10.1098/rsta.2017.0152. Published 5 February 2018

### Liu, Xinguo

- You have accessRestricted accessResearch article:
#### Probing the rate-determining region of the potential energy surface for a prototypical ion–molecule reaction

Changjian Xie, Xinguo Liu, Brendan C. Sweeny, Thomas M. Miller, Shaun G. Ard, Nicholas S. Shuman, Albert A. Viggiano, Hua GuoPhil. Trans. R. Soc. A 2018 376 20170146; DOI: 10.1098/rsta.2017.0146. Published 5 February 2018

## M

### Maday, Yvon

- You have accessRestricted accessResearch article:
#### Dynamic simulations of many-body electrostatic self-assembly

Eric B. Lindgren, Benjamin Stamm, Yvon Maday, Elena Besley, A. J. StacePhil. Trans. R. Soc. A 2018 376 20170143; DOI: 10.1098/rsta.2017.0143. Published 5 February 2018

### Makhnev, Vladimir Yu.

- You have accessRestricted accessResearch article:
#### High-accuracy water potential energy surface for the calculation of infrared spectra

Irina I. Mizus, Aleksandra A. Kyuberis, Nikolai F. Zobov, Vladimir Yu. Makhnev, Oleg L. Polyansky, Jonathan TennysonPhil. Trans. R. Soc. A 2018 376 20170149; DOI: 10.1098/rsta.2017.0149. Published 5 February 2018

### Manos, George

- You have accessRestricted accessResearch article:
#### Statistical mechanics of binary mixture adsorption in metal–organic frameworks in the osmotic ensemble

Lawrence J. Dunne, George ManosPhil. Trans. R. Soc. A 2018 376 20170151; DOI: 10.1098/rsta.2017.0151. Published 5 February 2018

### McCaffery, Anthony J.

- You have accessRestricted accessResearch article:
#### Kinetics and dynamics of near-resonant vibrational energy transfer in gas ensembles of atmospheric interest

Anthony J. McCafferyPhil. Trans. R. Soc. A 2018 376 20170150; DOI: 10.1098/rsta.2017.0150. Published 5 February 2018

### Miller, Thomas M.

- You have accessRestricted accessPhil. Trans. R. Soc. A 2018 376 20170146; DOI: 10.1098/rsta.2017.0146. Published 5 February 2018

### Mizus, Irina I.

- You have accessRestricted accessResearch article:
#### High-accuracy water potential energy surface for the calculation of infrared spectra

Irina I. Mizus, Aleksandra A. Kyuberis, Nikolai F. Zobov, Vladimir Yu. Makhnev, Oleg L. Polyansky, Jonathan TennysonPhil. Trans. R. Soc. A 2018 376 20170149; DOI: 10.1098/rsta.2017.0149. Published 5 February 2018

## P

### Polyansky, Oleg L.

- You have accessRestricted access
#### High-accuracy water potential energy surface for the calculation of infrared spectra

Phil. Trans. R. Soc. A 2018 376 20170149; DOI: 10.1098/rsta.2017.0149. Published 5 February 2018

## R

### Reid, Katharine L.

- You have accessRestricted accessResearch article:
#### Accessing the molecular frame through strong-field alignment of distributions of gas phase molecules

Katharine L. ReidPhil. Trans. R. Soc. A 2018 376 20170158; DOI: 10.1098/rsta.2017.0158. Published 5 February 2018

### Rocha, C. M. R.

- You have accessRestricted accessResearch article:
*C*_{n}(*n*=2−4): current statusA. J. C. Varandas, C. M. R. RochaPhil. Trans. R. Soc. A 2018 376 20170145; DOI: 10.1098/rsta.2017.0145. Published 5 February 2018

## S

### Shan, Xiao

- You have accessRestricted accessResearch article:
#### Application of one-dimensional semiclassical transition state theory to the CH

_{3}OH + H ⇌ CH_{2}OH/CH_{3}O + H_{2}reactionsXiao Shan, David C. ClaryPhil. Trans. R. Soc. A 2018 376 20170147; DOI: 10.1098/rsta.2017.0147. Published 5 February 2018

### Shuman, Nicholas S.

- You have accessRestricted accessPhil. Trans. R. Soc. A 2018 376 20170146; DOI: 10.1098/rsta.2017.0146. Published 5 February 2018

### Stace, A. J.

- You have accessRestricted accessResearch article:
#### Dynamic simulations of many-body electrostatic self-assembly

Eric B. Lindgren, Benjamin Stamm, Yvon Maday, Elena Besley, A. J. StacePhil. Trans. R. Soc. A 2018 376 20170143; DOI: 10.1098/rsta.2017.0143. Published 5 February 2018

### Stace, Anthony J.

- You have accessRestricted accessAnthony J. Stace, David C. ClaryPhil. Trans. R. Soc. A 2018 376 20170460; DOI: 10.1098/rsta.2017.0460. Published 5 February 2018

### Stamm, Benjamin

- You have accessRestricted accessResearch article:
#### Dynamic simulations of many-body electrostatic self-assembly

Eric B. Lindgren, Benjamin Stamm, Yvon Maday, Elena Besley, A. J. StacePhil. Trans. R. Soc. A 2018 376 20170143; DOI: 10.1098/rsta.2017.0143. Published 5 February 2018

### Sweeny, Brendan C.

- You have accessRestricted accessPhil. Trans. R. Soc. A 2018 376 20170146; DOI: 10.1098/rsta.2017.0146. Published 5 February 2018

## T

### Tennyson, Jonathan

- You have accessRestricted access
#### High-accuracy water potential energy surface for the calculation of infrared spectra

Phil. Trans. R. Soc. A 2018 376 20170149; DOI: 10.1098/rsta.2017.0149. Published 5 February 2018

### Thorington, Rebecca L.

- You have accessRestricted accessResearch article:
#### Interactions of C

^{+}(^{2}) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients*P*_{J}William D. Tuttle, Rebecca L. Thorington, Larry A. Viehland, W. H. Breckenridge, Timothy G. WrightPhil. Trans. R. Soc. A 2018 376 20170156; DOI: 10.1098/rsta.2017.0156. Published 5 February 2018

### Tuttle, William D.

- You have accessRestricted accessResearch article:
#### Interactions of C

^{+}(^{2}) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients*P*_{J}William D. Tuttle, Rebecca L. Thorington, Larry A. Viehland, W. H. Breckenridge, Timothy G. WrightPhil. Trans. R. Soc. A 2018 376 20170156; DOI: 10.1098/rsta.2017.0156. Published 5 February 2018

## V

### Varandas, A. J. C.

- You have accessRestricted accessResearch article:
*C*_{n}(*n*=2−4): current statusA. J. C. Varandas, C. M. R. RochaPhil. Trans. R. Soc. A 2018 376 20170145; DOI: 10.1098/rsta.2017.0145. Published 5 February 2018

### Viehland, Larry A.

- You have accessRestricted access
^{+}(^{2}) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients*P*_{J}William D. Tuttle, Rebecca L. Thorington, Larry A. Viehland, W. H. Breckenridge, Timothy G. WrightPhil. Trans. R. Soc. A 2018 376 20170156; DOI: 10.1098/rsta.2017.0156. Published 5 February 2018

### Viggiano, Albert A.

- You have accessRestricted accessPhil. Trans. R. Soc. A 2018 376 20170146; DOI: 10.1098/rsta.2017.0146. Published 5 February 2018

## W

### Wright, Timothy G.

- You have accessRestricted accessResearch article:
#### Quantum chemical study of the structure, spectroscopy and reactivity of NO

^{+}.(H_{2}O)_{n=1−5}clustersKirsty A. Linton, Timothy G. Wright, Nicholas A. BesleyPhil. Trans. R. Soc. A 2018 376 20170152; DOI: 10.1098/rsta.2017.0152. Published 5 February 2018

### Wright, Timothy G.

- You have accessRestricted access
^{+}(^{2}) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients*P*_{J}William D. Tuttle, Rebecca L. Thorington, Larry A. Viehland, W. H. Breckenridge, Timothy G. WrightPhil. Trans. R. Soc. A 2018 376 20170156; DOI: 10.1098/rsta.2017.0156. Published 5 February 2018

## X

### Xie, Changjian

- You have accessRestricted accessPhil. Trans. R. Soc. A 2018 376 20170146; DOI: 10.1098/rsta.2017.0146. Published 5 February 2018

## Z

### Zobov, Nikolai F.

- You have accessRestricted access
#### High-accuracy water potential energy surface for the calculation of infrared spectra

Phil. Trans. R. Soc. A 2018 376 20170149; DOI: 10.1098/rsta.2017.0149. Published 5 February 2018

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