Real-space energy decomposition analysis method for qualitative and quantitative interpretations

Energy decomposition analysis method using density matrix formulation

<SUP>3</SUP>He@C₆₀ as a Concise Probe in Complex Systems: Diels-Alder Reac-tions of Fullerene with Different Bis Anthracene Compounds

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

The Influence of Hydrogen Bonds on the Roaming Reaction

Energy decomposition analysis methods for intermolecular interactions with excited states

Arithmetic-geometric matrix of graphs and its applications

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

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

Implementation of molecular symmetry in valence bond calculation

Green Synthesis of Robust Imine-Linked Two-Dimensional Covalent Organic Frameworks in Supercritical Carbon Dioxide

High-efficiency and selective capture of nitric oxide by fluorine-modified carbon nitride: A DFT investigation

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

Exploring the nature of electron-pair bonds: an energy decomposition analysis perspective

Metal-Ligand Bonds in Rare Earth Metal-Biphenyl Complexes

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

Reliable Prediction of the Protein-Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase

Efficient naphthenic acid extraction from high acidic oil using novel 1,5-diazabicyclo[4.3.0]non-5-ene based ionic liquids

lambda-DFCAS: A Hybrid Density Functional Complete Active Space Self Consistent Field Method

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

Insights into quaternary ammonium-based ionic liquids series with tetrafluoroborate anion for CO2 capture

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

XEDA, a fast and multipurpose energy decomposition analysis program

Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach

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

A Novel Valence-Bond-Based Automatic Diabatization Method by Compression

Generalized Kohn-Sham energy decomposition analysis and its applications

Energy decomposition analysis based on broken symmetry unrestricted density functional theory

Unravelling the Weak Interactions in Binary Clusters of Serotonin and Amino Acid Residues

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

A cyclic cinnamate dimer mechanophore for multimodal stress responsive and mechanically adaptable polymeric materials

Infrared spectroscopy of gas phase alpha hydroxy carboxylic acid homo and hetero dimers

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

Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation-pi Interactions

Spectroscopic identification towards tunable mesoscale aggregates of zinc tetraphenylporphyrin for materials

σ-Aromaticity in a Fully Unsaturated Ring

Multi-modal mechanophores based on cinnamate dimers

Unravelling hydrogen bonding interactions of tryptamine-water dimer from neutral to cation

Quantitative probing of subtle interactions among H-bonds in alpha hydroxy carboxylic acid complexes

Dissection of H-bonding interactions in a glycolic acid-water dimer

Hamiltonian Matrix Correction Based Density Functional Valence Bond Method

A theoretical study of weak interactions in phenylenediamine homodimer clusters

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

Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab lnitio Valence Bond Theory

Intramolecular multi-bond strain: The unrecognized side of the dichotomy of conjugated systems

The C-O rotation in the gaseous glycine. An energy decomposition analysis study

An energy decomposition analysis study for intramolecular non-covalent interaction

XMVB 2.0: A new version of Xiamen Valence Bond program

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

Internal rotation barrier of the XH3-H3(X, Y = C or Si) molecules.An energy decomposition analysis study

Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme

Ab initio nonorthogonal valence bond methods

Free energy decomposition analysis of bonding and nonbonding interactions in solution

Ab Initio Computational Method for Classical Valence Bond Theory

DFVB: A Density-Functional-Based Valence Bond Method

Quadruple bonding in C-2 and analogous eight-valence electron species

VBEFP: A valence bond approach that incorporates effective fragment potential method

Classical Valence Bond Approach by Modern Methods

Bonding Conundrums in the C-2 Molecule: A Valence Bond Study