Related references
Note: Only part of the references are listed.Theoretical evidence for the resonance-inhibited hydrogen bonding (RIHB) in enol-imine tautomers
Ehsan Masumian et al.
CHEMICAL PHYSICS (2021)
Competitive Hydrogen Bonding and Unprecedented Polymorphism in Selected Chiral Phosphorylated Thioureas
Kamil Ivshin et al.
CRYSTAL GROWTH & DESIGN (2021)
Resonance Assisted Hydrogen Bonding Phenomenon Unveiled through Both Experiments and Theory: A New Family of Ethyl N-Salicylideneglycinate Dyes
Dinara S. Shapenova et al.
CHEMISTRY-A EUROPEAN JOURNAL (2020)
How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry
Christoph A. Bauer
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Intramolecular hydrogen bonding: An opportunity for improved design in medicinal chemistry
Giulia Caron et al.
MEDICINAL RESEARCH REVIEWS (2019)
Comparative study of resonance-inhibited hydrogen bonded (RIHB) systems with different atoms involved: the leading role of σ-planarity
Ehsan Masumian et al.
MOLECULAR PHYSICS (2019)
DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn-Sham Response Methods
Andreas Hesselmann
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue
Alice A. Grosch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water
Deepak Ojha et al.
SCIENTIFIC REPORTS (2018)
Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions
Ewa Pastorczak et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Estimating and modeling charge transfer from the SAPT induction energy
Shi Deng et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
Yongqing Li et al.
SCIENTIFIC REPORTS (2017)
A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding
Xiaoyu Jiang et al.
CHEMISTRY-A EUROPEAN JOURNAL (2017)
Resonance-Assisted Hydrogen Bonding as a Driving Force in Synthesis and a Synthon in the Design of Materials
Kamran T. Mahmudov et al.
CHEMISTRY-A EUROPEAN JOURNAL (2016)
What is NBO analysis and how is it useful?
F. Weinhold et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2016)
Estimating the energy of intramolecular hydrogen bonds from 1H NMR and QTAIM calculations
Andrei V. Afonin et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2016)
The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective
Jose Manuel Guevara-Vela et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Evidences for Cooperative Resonance-Assisted Hydrogen Bonds in Protein Secondary Structure Analogs
Yu Zhou et al.
SCIENTIFIC REPORTS (2016)
Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics
M. Dracinsky et al.
CHEMICAL COMMUNICATIONS (2015)
Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding
Robert M. Parrish et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Basis set limit coupled-cluster studies of hydrogen-bonded systems
A. Daniel Boese
MOLECULAR PHYSICS (2015)
Computational investigation on the intramolecular resonance-inhibited hydrogen bonding: a new type of interaction versus the RAHB model
Ehsan Masumian et al.
THEORETICAL CHEMISTRY ACCOUNTS (2015)
Is Electrostatics Sufficient to Describe Hydrogen-Bonding Interactions?
Johannes Hoja et al.
CHEMISTRY-A EUROPEAN JOURNAL (2014)
Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition
Robert M. Parrish et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
Trent M. Parker et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition
Robert M. Parrish et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory
Alston J. Misquitta
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
PSI4: an open-source ab initio electronic structure program
Justin M. Turney et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Natural bond orbital methods
Eric D. Glendening et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights
Ewa Papajak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Intramolecular Hydrogen Bonding in Medicinal Chemistry
Bernd Kuhn et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
The effects of C by N replacement on the hydrogen bonding of malonaldehyde: N-formylformimidic acid, N-(hydroxymethyl)formamide and related compounds
Pablo Sanz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Bonding in tropolone, 2-aminotropone, and aminotroponimine: No evidence of resonance-assisted hydrogen-bond effects
Pablo Sanz et al.
CHEMISTRY-A EUROPEAN JOURNAL (2008)
AIM analysis of intramolecular hydrogen bonding in o-hydroxy aryl Schiff bases
A. Filarowski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Ab initio comprehensive conformational analysis of 2′-Deoxyuridine, the biologically significant DNA minor nucleoside, and reconstruction of its low-temperature matrix infrared spectrum
Yevgen P. Yurenko et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Non-resonance-assisted hydrogen bonding in hydroxymethylene and aminomethylene cyclobutanones and cyclobutenones and their nitrogen counterparts
Pablo Sanz et al.
CHEMPHYSCHEM (2007)
Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
Dmitri G. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Resonance-assisted hydrogen bonds:: A critical examination.: Structure and stability of the enols of β-diketones and β-enaminones
Pablo Sanz et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
How resonance assists hydrogen bonding interactions: An energy decomposition analysis
John Frederick Beck et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
High-accuracy quantum mechanical studies of π-π interactions in benzene dimers
Mutasem Omar Sinnokrot et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
A molecular energy decomposition scheme for atoms in molecules
E Francisco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Efficient exact exchange approximations in density-functional theory
A Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Are resonance-assisted hydrogen bonds 'resonance assisted'?: A theoretical NMR study
I Alkorta et al.
CHEMICAL PHYSICS LETTERS (2005)
Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?
I Alkorta et al.
MOLECULAR PHYSICS (2004)
Controlling diaza-cope rearrangement reactions with resonance-assisted hydrogen bonds
J Chin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
First-order intermolecular interaction energies from Kohn-Sham orbitals
A Hesselmann et al.
CHEMICAL PHYSICS LETTERS (2002)
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
S Parthiban et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Evidence for intramolecular N-H•••O resonance-assisted hydrogen bonding in β-enaminones and related heterodienes.: A combined crystal-structural, IR and NMR spectroscopic, and quantum-mechanical investigation
P Gilli et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)