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Energy decomposition analysis of covalent bonds and intermolecular interactions

The Journal of chemical physics, 2009-07, Vol.131 (1), p.014102-014102-15

2009

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Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions

The Journal of chemical physics, 2023-03, Vol.158 (12), p.124116-124116

2023

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Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods

The Journal of chemical physics, 2021-05, Vol.154 (19), p.194106-194106

2021

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Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-04, Vol.118 (13), p.2531-2542

2014

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Energy decomposition analysis method using density matrix formulation

The Journal of chemical physics, 2024-05, Vol.160 (17)

2024

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A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules

The Journal of chemical physics, 2022-07, Vol.157 (3), p.034104-034104

2022

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Multi-modal mechanophores based on cinnamate dimers

Nature communications, 2017-10, Vol.8 (1), p.1147-10, Article 1147

2017

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Classical Valence Bond Approach by Modern Methods

Chemical reviews, 2011-11, Vol.111 (11), p.7557-7593

2011

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Radical Pairing Interactions and Donor-Acceptor Interactions in Cyclobis(paraquat-p-phenylene) Inclusion Complexes

Molecules (Basel, Switzerland), 2023-02, Vol.28 (5), p.2057

2023

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Energy decomposition analysis based on broken symmetry unrestricted density functional theory

The Journal of chemical physics, 2019-12, Vol.151 (24), p.244106-244106

2019

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λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density

The Journal of chemical physics, 2022-05, Vol.156 (20), p.204103-204103

2022

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XEDA, a fast and multipurpose energy decomposition analysis program

Journal of computational chemistry, 2021-12, Vol.42 (32), p.2341-2351

2021

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A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited

Molecules (Basel, Switzerland), 2021-01, Vol.26 (3), p.521

2021

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Why Can Cationic Halogen Bond Donors Activate the Ritter-Type Solvolysis of Benzhydryl Bromide but Cationic Hydrogen Bond Donors Can Not?

ACS omega, 2020-09, Vol.5 (34), p.21862-21872

2020

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XMVB 2.0: A new version of Xiamen valence bond program

International journal of quantum chemistry, 2015-06, Vol.115 (11), p.731-737

2015

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Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes

The Journal of chemical physics, 2016-08, Vol.145 (5), p.051101-051101

2016

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Energy decomposition analysis for intramolecular non-covalent interaction in solvated environment

Science China. Chemistry, 2016-08, Vol.59 (8), p.1025-1032

2016

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λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter

Frontiers in chemistry, 2019-04, Vol.7, p.225-225

2019

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Generalized Kohn‐Sham energy decomposition analysis and its applications

Wiley interdisciplinary reviews. Computational molecular science, 2020-09, Vol.10 (5), p.n/a

2020

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Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas

The Journal of chemical physics, 2009-02, Vol.130 (7), p.074109-074109-13

2009

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Review of Reflection Cracking Preventive Technologies on Asphalt Pavement with Semi-Rigid Base Course

Journal of physics. Conference series, 2020-06, Vol.1549 (3), p.32108

2020

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What kind of neutral halogen bonds can be modulated by solvent effects?

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (41), p.26126-26139

2018

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VBEFP/PCM： a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution

Science China. Chemistry, 2014-10, Vol.57 (10), p.1409-1417

2014

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QM/MM-Based Energy Decomposition Analysis Method for Large Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (18), p.3529-3538

2024

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Metal Effect Meets Volcano Plots: A DFT Study on Tris(phosphino)borane‐Transition Metal Complexes Catalyzed H 2 Activation

Chemistry, an Asian journal, 2021-11, Vol.16 (21), p.3427-3436

2021

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Energy decomposition analysis of covalent bonds and intermolecular interactions

Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions

Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods

Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme

Energy decomposition analysis method using density matrix formulation

A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules

Multi-modal mechanophores based on cinnamate dimers

Classical Valence Bond Approach by Modern Methods

Radical Pairing Interactions and Donor-Acceptor Interactions in Cyclobis(paraquat-p-phenylene) Inclusion Complexes

Energy decomposition analysis based on broken symmetry unrestricted density functional theory

λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density

XEDA, a fast and multipurpose energy decomposition analysis program

A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited

Why Can Cationic Halogen Bond Donors Activate the Ritter-Type Solvolysis of Benzhydryl Bromide but Cationic Hydrogen Bond Donors Can Not?

XMVB 2.0: A new version of Xiamen valence bond program

Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes

Energy decomposition analysis for intramolecular non-covalent interaction in solvated environment

λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter

Generalized Kohn‐Sham energy decomposition analysis and its applications

Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas

Review of Reflection Cracking Preventive Technologies on Asphalt Pavement with Semi-Rigid Base Course

What kind of neutral halogen bonds can be modulated by solvent effects?

VBEFP/PCM： a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution

QM/MM-Based Energy Decomposition Analysis Method for Large Systems

Metal Effect Meets Volcano Plots: A DFT Study on Tris(phosphino)borane‐Transition Metal Complexes Catalyzed H 2 Activation

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