E-LIB Suche - Ergebnisse für: King, Rollin A.

1

Structure of [18]Annulene Revisited: Challenges for Computi..:

King, Rollin A. ; Schreiner, Peter R. ; Crawford, T. Daniel
The Journal of Physical Chemistry A. 128 (2024) 6 - p. 1098-1108 , 2024

Link: https://doi.org/10.1021/..

2

On the use of property-oriented basis sets for the simulati..:

Shumberger, Brendan M. ; Fink, Ethan H. ; King, Rollin A..
Molecular Physics. 122 (2023) 7-8 - p. , 2023

Link: https://doi.org/10.1080/..

3

Psi4NumPy: An Interactive Quantum Chemistry Programming Env..:

Smith, Daniel G. A. ; Burns, Lori A. ; Sirianni, Dominic A....
Journal of Chemical Theory and Computation. 14 (2018) 7 - p. 3504-3511 , 2018

Link: https://doi.org/10.1021/..

4

Psi4 1.1: An Open-Source Electronic Structure Program Empha..:

Parrish, Robert M. ; Burns, Lori A. ; Smith, Daniel G. A....
Journal of Chemical Theory and Computation. 13 (2017) 7 - p. 3185-3197 , 2017

Link: https://doi.org/10.1021/..

5

The quantum chemical search for novel materials and the iss..:

Lüthi, Hans P. ; Heinen, Stefan ; Schneider, Gisbert...
Journal of Computational Science. 15 (2016) - p. 65-73 , 2016

Link: https://doi.org/10.1016/..

6

Competition Between π–π and CH/π Interactions: A Compariso..:

Carson, Bradley E. ; Parker, Trent M. ; Hohenstein, Edward G....
Chemistry – A European Journal. 21 (2015) 52 - p. 19168-19175 , 2015

Link: https://doi.org/10.1002/..

7

Free-radical copolymerisation of acrylamides, acrylates, an..:

Carlson, Rebecca K. ; Lee, Rachel A. ; Assam, Jed H...
Molecular Physics. 113 (2015) 13-14 - p. 1809-1822 , 2015

Link: https://doi.org/10.1080/..

8

Psi4: an open‐source ab initio electronic structure program:

Turney, Justin M. ; Simmonett, Andrew C. ; Parrish, Robert M....
WIREs Computational Molecular Science. 2 (2011) 4 - p. 556-565 , 2011

Link: https://doi.org/10.1002/..

9

A Coupled Cluster Benchmark Study of the Electronic Spectru..:

Mach, Taylor J. ; King, Rollin A. ; Crawford, T. Daniel
The Journal of Physical Chemistry A. 114 (2010) 33 - p. 8852-8857 , 2010

Link: https://doi.org/10.1021/..

10

A benchmark study of the vertical electronic spectra of the..:

Fortenberry, Ryan C. ; King, Rollin A. ; Stanton, John F..
The Journal of Chemical Physics. 132 (2010) 14 - p. , 2010

Link: https://doi.org/10.1063/..

11

Chemistry as a function of the fine-structure constant and ..:

King, Rollin A. ; Siddiqi, Ali ; Allen, Wesley D..
Physical Review A. 81 (2010) 4 - p. , 2010

Link: https://doi.org/10.1103/..

12

On the accuracy of spin-component-scaled perturbation theor..:

King, Rollin A.
Molecular Physics. 107 (2009) 8-12 - p. 789-795 , 2009

Link: https://doi.org/10.1080/..

13

On the Accuracy of Computed Excited-State Dipole Moments:

King, Rollin A.
The Journal of Physical Chemistry A. 112 (2008) 25 - p. 5727-5733 , 2008

Link: https://doi.org/10.1021/..

14

Low‐lying singlet excited states of isocyanogen:

Ringer, Ashley L. ; Sherrill, C. David ; King, Rollin A..
International Journal of Quantum Chemistry. 108 (2008) 6 - p. 1137-1140 , 2008

Link: https://doi.org/10.1002/..

15

PSI3: An open‐source Ab Initio electronic structure package:

Crawford, T. Daniel ; Sherrill, C. David ; Valeev, Edward F....
Journal of Computational Chemistry. 28 (2007) 9 - p. 1610-1616 , 2007

Link: https://doi.org/10.1002/..