The Matter Simulation (R)evolution

被引：109

作者：

Aspuru-Guzik, Alan ^{[1
,2
]}

Lindh, Roland ^{[3
,4
]}

Reiher, Markus ^{[5
]}

机构：

[1] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA

[2] Canadian Inst Adv Res CIFAR, Toronto, ON M5G 1Z8, Canada

[3] Uppsala Univ, Theoret Chem Programme, Dept Chem Angstrom, Box 518, S-75120 Uppsala, Sweden

[4] Uppsala Univ, Uppsala Ctr Computat Chem UC3, Box 518, S-75120 Uppsala, Sweden

[5] Swiss Fed Inst Technol, Phys Chem Lab, Vladimir Prelog Weg 2, CH-8093 Zurich, Switzerland

来源：

ACS CENTRAL SCIENCE | 2018年 / 4卷 / 02期

基金：

瑞典研究理事会;

关键词：

STEERED MOLECULAR-DYNAMICS; QUANTUM-CHEMISTRY; PREDICTION; EXPLORATION; DESIGN; FORCE; STATE; UNCERTAINTY; STRATEGIES; MECHANISM;

D O I：

10.1021/acscentsci.7b00550

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

To date, the program for the development of methods and models for atomistic and continuum simulation directed toward chemicals and materials has reached an incredible degree of sophistication and maturity. Currently, one can witness an increasingly rapid emergence of advances in computing, artificial intelligence, and robotics. This drives us to consider the future of computer simulation of matter from the molecular to the human length and time scales in a radical way that deliberately dares to go beyond the foreseeable next steps in any given discipline. This perspective article presents a view on this future development that we believe is likely to become a reality during our lifetime.

引用

页码：144 / 152

页数：9

共 96 条

[91] Inverse molecular design in a tight-binding framework [J].

Xiao, Dequan ;

Yang, Weitao ;

Beratan, David N. .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (04)

[92] Coherent Exciton Dynamics in Supramolecular Light-Harvesting Nanotubes Revealed by Ultrafast Quantum Process Tomography [J].

Yuen-Zhou, Joel ;

Arias, Dylan H. ;

Eisele, Dorthe M. ;

Steiner, Colby P. ;

Krich, Jacob J. ;

Bawendi, Moungi G. ;

Nelson, Keith A. ;

Aspuru-Guzik, Alan .

ACS NANO, 2014, 8 (06) :5527-5534

[93] Quantum state and process tomography of energy transfer systems via ultrafast spectroscopy [J].

Yuen-Zhou, Joel ;

Krich, Jacob J. ;

Mohseni, Masoud ;

Aspuru-Guzik, Alan .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2011, 108 (43) :17615-17620

[94] Theory and simulation of water permeation in aquaporin-1 [J].

Zhu, FQ ;

Tajkhorshid, E ;

Schulten, K .

BIOPHYSICAL JOURNAL, 2004, 86 (01) :50-57

[95] Automated discovery of chemically reasonable elementary reaction steps [J].

Zimmerman, Paul M. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (16) :1385-1392

[96] Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle [J].

Zubarev, Dmitry Yu ;

Rappoport, Dmitrij ;

Aspuru-Guzik, Alan .

SCIENTIFIC REPORTS, 2015, 5 :8009

← 1 2 3 4 5 6 7 8 9 10 →