E-LIB Suche - Ergebnisse für: Gilbert, Andrew T. B

1

Avoiding Negligible Shell Pairs and Quartets in Electronic ..:

Black, Ellena K. G. ; Gilbert, Andrew T. B. ; McKenzie, Simon C..
The Journal of Physical Chemistry A. 127 (2023) 3 - p. 842-850 , 2023

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

2

Introduction to the Peter M. W. Gill special issue:

Head-Gordon, Martin ; Gilbert, Andrew T. B. ; Loos, Pierre-François.
Molecular Physics. 121 (2023) 9-10 - p. , 2023

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

3

Software for the frontiers of quantum chemistry: An overvie..:

Epifanovsky, Evgeny ; Gilbert, Andrew T. B. ; Feng, Xintian...
The Journal of Chemical Physics. 155 (2021) 8 - p. , 2021

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

4

Q-MP2-OS: Møller–Plesset Correlation Energy by Quadrature:

Barca, Giuseppe M. J. ; McKenzie, Simon C. ; Bloomfield, Nathaniel J...
Journal of Chemical Theory and Computation. 16 (2020) 3 - p. 1568-1577 , 2020

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

5

The SMFA program for quantum chemistry calculations on larg..:

Kobayashi, Rika ; Addicoat, Matthew A. ; Gilbert, Andrew T.B...
WIREs Computational Molecular Science. 9 (2019) 5 - p. , 2019

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

6

Simple Models for Difficult Electronic Excitations:

Barca, Giuseppe M. J. ; Gilbert, Andrew T. B. ; Gill, Peter M. W.
Journal of Chemical Theory and Computation. 14 (2018) 3 - p. 1501-1509 , 2018

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

7

Efficient Method for Calculating Effective Core Potential I..:

McKenzie, Simon C. ; Epifanovsky, Evgeny ; Barca, Giuseppe M. J...
The Journal of Physical Chemistry A. 122 (2018) 11 - p. 3066-3075 , 2018

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

8

Excitation Number: Characterizing Multiply Excited States:

Barca, Giuseppe M. J. ; Gilbert, Andrew T. B. ; Gill, Peter M. W.
Journal of Chemical Theory and Computation. 14 (2017) 1 - p. 9-13 , 2017

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

9

Accurate Electron Densities at Nuclei Using Small Ramp-Gaus..:

McKemmish, Laura K. ; Gilbert, Andrew T. B.
Journal of Chemical Theory and Computation. 11 (2015) 8 - p. 3679-3683 , 2015

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

10

MP2[V] – A Simple Approximation to Second-Order Møller–Ples..:

Deng, Jia ; Gilbert, Andrew T. B. ; Gill, Peter M. W.
Journal of Chemical Theory and Computation. 11 (2015) 4 - p. 1639-1644 , 2015

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

11

Mixed Ramp–Gaussian Basis Sets:

McKemmish, Laura K. ; Gilbert, Andrew T. B. ; Gill, Peter M. W.
Journal of Chemical Theory and Computation. 10 (2014) 10 - p. 4369-4376 , 2014

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

12

Performance of Density Functional Theory Procedures for the..:

Chan, Bun ; Gilbert, Andrew T. B. ; Gill, Peter M. W..
Journal of Chemical Theory and Computation. 10 (2014) 9 - p. 3777-3783 , 2014

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

13

Advances in molecular quantum chemistry contained in the Q-..:

Shao, Yihan ; Gan, Zhengting ; Epifanovsky, Evgeny...
Molecular Physics. 113 (2014) 2 - p. 184-215 , 2014

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

14

Communication: Hartree-Fock description of excited states o..:

Barca, Giuseppe M. J. ; Gilbert, Andrew T. B. ; Gill, Peter M. W.
The Journal of Chemical Physics. 141 (2014) 11 - p. , 2014

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

15

Effective fragment potential method in Q‐CHEM: A guide for ..:

Ghosh, Debashree ; Kosenkov, Dmytro ; Vanovschi, Vitalii...
Journal of Computational Chemistry. 34 (2013) 12 - p. 1060-1070 , 2013

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