scispace - formally typeset

Institution

Environmental Molecular Sciences Laboratory

FacilityRichland, Washington, United States
About: Environmental Molecular Sciences Laboratory is a(n) facility organization based out in Richland, Washington, United States. It is known for research contribution in the topic(s): Mass spectrometry & X-ray photoelectron spectroscopy. The organization has 1471 authors who have published 3010 publication(s) receiving 169961 citation(s).


Papers
More filters
Journal ArticleDOI
TL;DR: An overview of NWChem is provided focusing primarily on the core theoretical modules provided by the code and their parallel performance, as well as Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures.
Abstract: The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance.

4,125 citations

Journal ArticleDOI
Abstract: The correlation‐consistent polarized valence basis sets (cc‐pVXZ) for the atoms boron through neon have been extended to treat core and core‐valence correlation effects. Basis functions were added to the existing cc‐pVXZ sets to form correlation‐consistent polarized core‐valence sets (cc‐pCVXZ) in the usual pattern: Double zeta added (1s1p), triple zeta added (2s2p1d), quadruple zeta added (3s3p2d1f), and quintuple zeta added (4s4p3d2f1g). The exponents of the core functions were determined by minimizing the difference between all‐electron and valence‐only correlation energies obtained from HF+1+2 calculations on the ground states of the atoms. With the cc‐pCVXZ sets, core, core‐valence, and valence correlation energies all converge exponentially toward apparent complete basis set (CBS) limits, as do the corresponding all‐electron singles and doubles CI energies. Several test applications of the new sets are presented: The first two ionization potentials of boron, the 3P–5S separation in carbon, and the X...

2,478 citations

Journal ArticleDOI
Abstract: Valence correlation consistent and augmented correlation consistent basis sets have been determined for the third row, main group atoms gallium through krypton. The methodology, originally developed for the first row atoms, was first applied to the selenium atom, resulting in the expected natural groupings of correlation functions (although higher angular momentum functions tend to be relatively more important for the third row atoms as they were for the second row atoms). After testing the generality of the conclusions for the gallium atom, the procedure was used to generate correlation consistent basis sets for all of the atoms gallium through krypton. The correlation consistent basis sets for the third row main group atoms are as follows: cc-pVDZ: (14s11p6d)/[5s4p2d]; cc-pVTZ: (20s13p9d1f )/[6s5p3d1f]; cc-pVQZ: (21s16p12d2 f1g)/[7s6p4d2 f1g]; cc-pV5Z: (26s17p13d3f2g1h)/[8s7p5d3f2g1h]. Augmented sets were obtained by adding diffuse functions to the above sets (one for each angular momentum present in the set), with the exponents of the additional functions optimized in calculations on the atomic anions. Test calculations on the atoms as well as selected molecules with the new basis sets show good convergence to an apparent complete basis set limit.

2,066 citations

Journal ArticleDOI
Abstract: Water is perhaps the most important and most pervasive chemical on our planet. The influence of water permeates virtually all areas of biochemical, chemical and physical importance, and is especially evident in phenomena occurring at the interfaces of solid surfaces. Since 1987, when Thiel and Madey (TM) published their review titled ‘The interaction of water with solid surfaces: fundamental aspects’ in Surface Science Reports, there has been considerable progress made in further understanding the fundamental interactions of water with solid surfaces. In the decade and a half, the increased capability of surface scientists to probe at the molecular-level has resulted in more detailed information of the properties of water on progressively more complicated materials and under more stringent conditions. This progress in understanding the properties of water on solid surfaces is evident both in areas for which surface science methodology has traditionally been strong (catalysis and electronic materials) and also in new areas not traditionally studied by surface scientists such as electrochemistry, photoconversion, mineralogy, adhesion, sensors, atmospheric chemistry and tribology. Researchers in all these fields grapple with very basic questions regarding the interactions of water with solid surfaces such as how is water adsorbed, what are the chemical and electrostatic forces that constitute the adsorbed layer, how is water thermally or non-thermally activated and how do coadsorbates influence these properties of water. The attention paid to these and other fundamental questions in the past decade and a half has been immense. In this review, experimental studies published since the TM review are assimilated with those covered by TM to provide a current picture of the fundamental interactions of water with solid surfaces.

1,911 citations

Journal ArticleDOI
TL;DR: It is argued that the ready availability of information pertaining to the applications and theoretical models can substantially increase the likelihood of novice users obtaining the desired accuracy from their calculations while simultaneously making better use of computer resources.
Abstract: A role for electronic structure databases in assisting users of quantum chemistry applications select better model parameters is discussed in light of experiences gained from a software prototype known as the Computational Chemistry Input Assistant (CCIA). It is argued that the ready availability of information pertaining to the applications and theoretical models can substantially increase the likelihood of novice users obtaining the desired accuracy from their calculations while simultaneously making better use of computer resources. Expert users, who find themselves contemplating studies in new areas of research, may also benefit from the proposed tools. For maximum impact, this assistance should be provided while users are actively engaged in preparing calculations. © 1996 by John Wiley & Sons, Inc.

1,904 citations


Authors

Showing all 1471 results

NameH-indexPapersCitations
George M. Whitesides2401739269833
Yi Cui2201015199725
Donald G. Truhlar1651518157965
Ronald W. Davis155644151276
Richard D. Smith140118079758
Yuehe Lin11864155399
Robert C. Haddon11257752712
Lai-Sheng Wang10357636212
Mark H. Engelhard10354539864
Alex Guenther10044745476
Gordon E. Brown10045432152
X. Sunney Xie9822544104
Jun Li9863140958
Richard A. Friesner9736752729
Chongmin Wang9545133983
Network Information
Related Institutions (5)
Oak Ridge National Laboratory

73.7K papers, 2.6M citations

92% related

Lawrence Berkeley National Laboratory

66.5K papers, 4.1M citations

91% related

Los Alamos National Laboratory

74.6K papers, 2.9M citations

91% related

École Polytechnique Fédérale de Lausanne

98.2K papers, 4.3M citations

91% related

Centre national de la recherche scientifique

382.4K papers, 13.6M citations

91% related

Performance
Metrics
No. of papers from the Institution in previous years
YearPapers
20224
2021149
2020212
2019178
2018198
2017180