Literature DB >> 34182688

Quantum Chemical Models (Nobel Lecture).

John A Pople1.   

Abstract

The solving of chemical problems to which the answer is unknown or in dispute is the important objective of each theoretical model. How far quantum chemistry has come in this respect is described here for the ab initio concept, which is known to just about every chemist under the name GAUSSIAN. The major advantage of this method is that it can be used to define a way in which one can obtain more accurate results. The target of calculating binding energies and similar values with precisions of 1 kcal mol-1 is not far away for small molecules containing up to fifty electrons. © 1999 WILEY‐VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.

Keywords:  Ab initio calculations; Computer chemistry; Nobel lecture; Theoretical chemistry

Year:  1999        PMID: 34182688     DOI: 10.1002/(SICI)1521-3773(19990712)38:13/14<1894::AID-ANIE1894>3.0.CO;2-H

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN: 1433-7851            Impact factor:   15.336


  5 in total

1.  Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics.

Authors:  Guoqing Zhou; Nicholas Lubbers; Kipton Barros; Sergei Tretiak; Benjamin Nebgen
Journal:  Proc Natl Acad Sci U S A       Date:  2022-07-01       Impact factor: 12.779

2.  Property space mapping of Pseudomonas aeruginosa permeability to small molecules.

Authors:  Inga V Leus; Jon W Weeks; Vincent Bonifay; Yue Shen; Liang Yang; Connor J Cooper; Dinesh Nash; Adam S Duerfeldt; Jeremy C Smith; Jerry M Parks; Valentin V Rybenkov; Helen I Zgurskaya
Journal:  Sci Rep       Date:  2022-05-17       Impact factor: 4.996

Review 3.  Inverse Design of Materials by Machine Learning.

Authors:  Jia Wang; Yingxue Wang; Yanan Chen
Journal:  Materials (Basel)       Date:  2022-02-28       Impact factor: 3.623

4.  AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials.

Authors:  Silvia Gervasoni; Giuliano Malloci; Andrea Bosin; Attilio V Vargiu; Helen I Zgurskaya; Paolo Ruggerone
Journal:  Sci Data       Date:  2022-04-01       Impact factor: 6.444

5.  A rechargeable molecular solar thermal system below 0 °C.

Authors:  Zhichun Shangguan; Wenjin Sun; Zhao-Yang Zhang; Dong Fang; Zhihang Wang; Si Wu; Chao Deng; Xianhui Huang; Yixin He; Ruzhu Wang; Tingxian Li; Kasper Moth-Poulsen; Tao Li
Journal:  Chem Sci       Date:  2022-05-16       Impact factor: 9.969

  5 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.