4.4 Article

Localized orbitals for optimal decomposition of molecular properties

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Chemistry, Multidisciplinary

Periodic and fragment models based on the local correlation approach

Denis Usvyat et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Medicinal

PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry

Maho Nakata et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)

Article Chemistry, Physical

General technique for analytical derivatives of post-projected Hartree-Fock

Takashi Tsuchimochi et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory

Istvan Mayer et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations

Pal D. Mezei et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Robert M. Parrish et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Biochemistry & Molecular Biology

PubChem Substance and Compound databases

Sunghwan Kim et al.

NUCLEIC ACIDS RESEARCH (2016)

Review Chemistry, Multidisciplinary

Characterization and Generation of Local Occupied and Virtual Hartree-Fock Orbitals

Ida-Marie Hoyvik et al.

CHEMICAL REVIEWS (2016)

Article Chemistry, Physical

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

Dimitrios G. Liakos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Review Chemistry, Multidisciplinary

Theory and practice of uncommon molecular electronic configurations

Ganna Gryn'ova et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)

Review Chemistry, Multidisciplinary

Localization of Molecular Orbitals: From Fragments to Molecule

Zhendong Li et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Review Chemistry, Multidisciplinary

Chemical applications carried out by local pair natural orbital based coupled-cluster methods

Manuel Sparta et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Education & Educational Research

Orbitals in chemical education. An analysis through their graphical representations

Francisco Barradas-Solas et al.

CHEMISTRY EDUCATION RESEARCH AND PRACTICE (2014)

Article Chemistry, Physical

JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform

Iymofii Y. Nikolaienko et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)

Review Chemistry, Multidisciplinary

Atomic orbital basis sets

Frank Jensen

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)

Review Chemistry, Multidisciplinary

Quantification of fuzzy chemical concepts: a computational perspective

Jerome F. Gonthier et al.

CHEMICAL SOCIETY REVIEWS (2012)

Article Chemistry, Multidisciplinary

Orbitals: Some Fiction and Some Facts

Jochen Autschbach

JOURNAL OF CHEMICAL EDUCATION (2012)

Letter Chemistry, Multidisciplinary

Are Molecular Orbitals Delocalized?

Donald G. Truhlar

JOURNAL OF CHEMICAL EDUCATION (2012)

Review Chemistry, Multidisciplinary

Natural bond orbital methods

Eric D. Glendening et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Editorial Material Chemistry, Multidisciplinary

Is It Time To Retire the Hybrid Atomic Orbital?

Alexander Grushow

JOURNAL OF CHEMICAL EDUCATION (2011)

Article Chemistry, Multidisciplinary

Extremely Localized Nonorthogonal Orbitals by the Pairing Theorem

T. Zoboki et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Are There Atomic Orbitals in a Molecule?

I. Mayer et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Physics, Multidisciplinary

Orbital Density Reconstruction for Molecules

M. Dauth et al.

PHYSICAL REVIEW LETTERS (2011)

Article History & Philosophy Of Science

On the non-existence of parallel universes in chemistry

Richard F. W. Bader

Foundations of Chemistry (2011)

Article History & Philosophy Of Science

Why orbitals do not exist?

Martín Labarca et al.

Foundations of Chemistry (2010)

Article Engineering, Electrical & Electronic

Steepest descent algorithms for optimization under unitary matrix constraint

Traian E. Abrudan et al.

IEEE TRANSACTIONS ON SIGNAL PROCESSING (2008)

Article Chemistry, Physical

Symmetry-adapted localized Wannier functions suitable for periodic local correlation methods

Silvia Casassa et al.

THEORETICAL CHEMISTRY ACCOUNTS (2006)

Article Chemistry, Physical

Local properties of quantum chemical systems:: The LoProp approach

L Gagliardi et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article History & Philosophy Of Science

Do you need to believe in orbitals to use them?: Realism and the autonomy of chemistry

Z Jenkins

PHILOSOPHY OF SCIENCE (2003)

Letter Chemistry, Multidisciplinary

Have orbitals really been observed?

ER Scerri

JOURNAL OF CHEMICAL EDUCATION (2002)

Article History & Philosophy Of Science

The recently claimed observation of atomic orbitals and some related philosophical issues

ER Scerri

PHILOSOPHY OF SCIENCE (2001)

Article Chemistry, Multidisciplinary

Have orbitals really been observed?

ER Scerri

JOURNAL OF CHEMICAL EDUCATION (2000)