List of works - Krishnan Raghavachari

A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface

scientific article published on 24 October 2012

A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues

scientific article published on 13 October 2016

A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon

scientific article published on 13 October 2016

A fifth-order perturbation comparison of electron correlation theories

article

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

scientific article published on 07 April 2015

Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy

scientific article published in February 2018

Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy

scientific article published on 05 August 2014

Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based method

scientific article published on 27 November 2020

Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media

scientific article published on 09 October 2019

Addition of NH3 to Al3O3-.

scientific article published in May 2006

Addition of water to Al5O4- determined by anion photoelectron spectroscopy and quantum chemical calculations

scientific article published on 01 January 2005

Al-H bond formation in hydrated aluminum oxide cluster anions

scientific article published on 01 January 2006

Al5O4: A Superatom with Potential for New Materials Design

scientific article published on 01 December 2008

Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix Switching

scientific article published on 07 December 2018

Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorption

scientific article published on 01 September 2018

An overlooked yet ubiquitous fluoride congenitor: binding bifluoride in triazolophanes using computer-aided design

article by Raghunath O Ramabhadran et al published 2 April 2014 in Journal of the American Chemical Society

Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor

scientific article published in May 2015

Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter

scientific article published on 19 September 2018

Anions Stabilize Each Other inside Macrocyclic Hosts

scientific article published on 6 October 2016

Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine

scientific article published on 31 May 2013

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges

scientific article published on 01 October 2008

Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method

scientific article published on 02 March 2020

Aromatic and aliphatic CH hydrogen bonds fight for chloride while competing alongside ion pairing within triazolophanes

Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach.

scientific article published on 16 February 2018

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies

scientific article published on 01 September 2005

Basal Plane Fluorination of Graphene by XeF2 via a Radical Cation Mechanism

scientific article published on 03 September 2015

Basis set dependence of correlation corrections to protonation energies

Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters

scientific article published on 17 February 2017

Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost.

scientific article published on 17 August 2015

C vs N: which end of the cyanide anion is a better hydrogen bond acceptor?

Carbon nanotube inner phase chemistry: the Cl- exchange SN2 reaction

scientific article published on 01 October 2005

Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation

scientific article published on 01 October 2010

Collective vibrations in cluster models for semiconductor surfaces: vibrational spectra of acetylenyl and methylacetylenyl functionalized Si(111).

scientific article published in November 2007

Comparative study of water reactivity with Mo₂O(y)⁻ and W₂O(y)⁻ clusters: a combined experimental and theoretical investigation

scientific article published on 01 September 2014

Comparison of nickel-group metal cyanides and acetylides and their anions using anion photoelectron spectroscopy and density functional theory calculations

scientific article published on 01 August 2005

Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods

scientific article published on 23 May 2012

Cooperative Formation of Icosahedral Proline Clusters from Dimers.

scientific article

Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method

scientific article published on 18 October 2019

Covalent Group IV Atomic Clusters

scientific article

Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters

scientific article published on 01 January 2014

Discrete nature of inhomogeneity on stepped H/Si(111) surfaces: Spectroscopic identification of individual terrace sizes

scientific article published on 01 March 1993

Divalent pseudoatoms for modeling Si(100) surfaces

scientific article published on 01 October 2013

Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning

scientific article published on 17 July 2020

Electrocatalytic oxygen activation by carbanion intermediates of nitrogen-doped graphitic carbon.

scientific article

Electrochemistry of substituted salen complexes of nickel(II): Nickel(I)-catalyzed reduction of alkyl and acetylenic halides

scholarly article by Matthew P. Foley et al published September 2010 in Journal of Electroanalytical Chemistry

Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of HGPGG Conformers

article

Electronic structures and water reactivity of mixed metal sulfide cluster anions

scientific article published on 01 August 2014

Electronic structures of MoWO(y)- and MoWO(y) determined by anion photoelectron spectroscopy and DFT calculations

scientific article published on 01 March 2009

Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries

scientific article published on 01 October 2014

Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment-Theory Study with Aryl-Triazole-Ether Macrocycles.

scientific article published on 24 July 2015

Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application

scientific article published on 20 July 2020

Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters

scientific article published on 15 April 2019

Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method

scientific article published on 12 August 2019

Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach

scientific article published on 26 February 2015

Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures

scientific article

Experimental and theoretical determination of the magnetic susceptibility of C60 and C70

scientific article published in Nature

Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach

scientific article published on 05 June 2019

Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy

scientific article published on 28 August 2013

First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

scientific article published on 01 October 2009

Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles

scientific article published on 25 March 2016

Fluxionality in the chemical reactions of transition metal oxide clusters: the role of metal, spin state, and the reactant molecule

scientific article published on 22 June 2012

Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.

scientific article published on 14 February 2017

Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions

scientific article published on 28 November 2018

From atomic to molecular anions: a neutral receptor captures cyanide using strong C-H hydrogen bonds

scientific article

Fundamental Design Rules for Turning on Fluorescence in Ionic Molecular Crystals

scientific article published on 22 October 2019

G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation

scientific article published on 01 February 2020

G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon

scientific article published on 09 July 2019

Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin

scientific article

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

scientific article (publication date: 8 November 1998)

Gaussian-3 theory using reduced Mo/ller-Plesset order

scientific article (publication date: 8 March 1999)

Gaussian-4 theory

scientific article

Gaussian-4 theory using reduced order perturbation theory

scientific article published on 01 September 2007

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

article

H2S Reactivity on Oxygen-Deficient Heterotrimetallic Cores: Cluster Fluxionality Simulates Dynamic Aspects of Surface Chemical Reactions

scientific article published on 19 January 2016

Hafnium oxide and zirconium oxide atomic layer deposition: initial precursor and potential side-reaction product pathways with H/Si(100)-2 x 1

scientific article published on 01 March 2005

Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures

scientific article published on 21 August 2012

Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations.

scientific article published on 30 October 2017

Host-host Interactions Control Self-assembly and Switching of Triple and Double Decker Stacks of Tricarbazole Macrocycles Co-assembled with Anti-electrostatic Bisulfate Dimers.

scientific article published on 17 April 2018

Hydrogen adsorption on the indium-rich indium phosphide (001) surface: a novel way to produce bridging In-H-In bonds

scientific article published in December 2002

Hydrogen evolution from water through metal sulfide reactions

scientific article published on 01 November 2013

Hydrogen evolution from water using Mo-oxide clusters in the gas phase: DFT modeling of a complete catalytic cycle using a Mo2O4-/Mo2O5- cluster couple.

scientific article published in September 2016

Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study

scientific article published on February 2006

Hydroxyl migration in heterotrimetallic clusters: an assessment of fluxionality pathways

scientific article published on 11 November 2014

Infrared linewidths and vibrational lifetimes at surfaces: H on Si(100)

scientific article published on 01 January 1985

Insight into ethylene interactions with molybdenum suboxide cluster anions from photoelectron spectra of chemifragments.

scientific article published in February 2018

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

Interaction of water, methanol, and ammonia with AlxOy-: a comparative theoretical study of Al5O4- versus Al3O3-

scientific article published on 01 October 2007

Investigation of Gaussian4 theory for transition metal thermochemistry

scientific article

Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules

scientific article published on 06 July 2012

Mechanism of HF etching of silicon surfaces: A theoretical understanding of hydrogen passivation

scientific article published on 01 July 1990

Mechanisms and Energetics of the Reaction of Si+ with CH3-SiH3

Mechanistic Role of Two-State Reactivity in a Molecular MoS2 Edge-Site Analogue for Hydrogen Evolution Electrocatalysis

scientific article published on 13 July 2018

Microscopic reaction mechanisms in hydrogen-loaded germanosilicate fibers: Formation of divalent Ge defects

scientific article published on 01 March 1995

Mo Insertion into the H2 Bond in MoxSy- + H2 Reactions

scientific article published on 12 August 2019

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

scientific article published on 05 April 2011

Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides

scientific article published on 01 December 2016

Molybdenum Oxide Cluster Anion Reactions with C2H4 and H2O: Cooperativity and Chemifragmentation

scientific article published on 4 December 2017

Molybdenum oxides versus molybdenum sulfides: geometric and electronic structures of Mo₃X(y)⁻ (X = O, S and y = 6, 9) clusters

scientific article published on 03 March 2011

Multi-state amine sensing by electron transfers in a BODIPY probe

scientific article published on 01 January 2020

Multiple Solutions to the Single-Reference CCSD Equations for NiH.

scientific article published in September 2010

New insights into the vacuum UV photodissociation of peptides

scientific article

New insights on photocatalytic H2 liberation from water using transition-metal oxides: lessons from cluster models of molybdenum and tungsten oxides.

scientific article published on 30 October 2013

New ordered structure for the H-saturated Si(100) surface: The (3 x 1) phase

scientific article published on 01 March 1985

New structural model for Si/SiO2 interfaces derived from spherosiloxane clusters: implications for Si 2p photoemission spectroscopy

scientific article published on 01 January 2000

ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients.

scientific article published in March 2010

Optical properties of point defects in SiO2 from time-dependent density functional theory

Phosphine adsorption on the In-rich InP(001) surface: evidence of surface dative bonds at room temperature

scientific article published on 01 September 2007

Photoabsorption of dioxasilyrane and silanone groups at the surface of silica

article by Krishnan Raghavachari & Gianfranco Pacchioni published 2001 in Journal of Chemical Physics

Photodissociation of charge tagged peptides.

scientific article

Polarized naphthalimide CH donors enhance Cl- binding within an aryl-triazole receptor

scientific article published on 04 November 2011

Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations

scientific article published on 01 September 2009

Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH)

scientific article published on 29 August 2014

Probing occupied states of the molecular layer in Au-alkanedithiol-GaAs diodes

scientific article published on 01 March 2005

QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.

scientific article published in January 2008

QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.

scientific article published in July 2011

Quadratic configuration interaction. A general technique for determining electron correlation energies

article

Quaternary amine-induced peptide degradation via cyclization

scientific article published in January 2010

Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach

scientific article published on 13 January 2016

Raman spectra of size-selected silicon clusters and comparison with calculated structures

scientific article published in Nature

Redox "Innocence" of Re(I) in Electrochemical CO2 Reduction Catalyzed by Nanographene-Re Complexes

scientific article published on 20 August 2018

Reductive defluorination of graphite monofluoride by weak, non-nucleophilic reductants reveals low-lying electron-accepting sites

scientific article published on 01 May 2018

Restricted-Open-Shell G4(MP2)-Type Procedures

scientific article published on 11 November 2016

Role of interdimer interactions in NH3 dissociation on si(100)-(2x1)

scientific article published on 01 February 2001

Role of weakly bound complexes in temperature-dependence and relative rates of M(x)O(y)(-) + H2O (M = Mo, W) reactions

scientific article published in February 2016

Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X, X = nil, H, Cl, Br, I, CF3, CN, and a Probe of G3 Theory

article published in 1998

Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions.

scientific article published on 5 May 2017

Strong CH...halide hydrogen bonds from 1,2,3-triazoles quantified using pre-organized and shape-persistent triazolophanes

scientific article published in October 2009

Structure and bonding in small silicon clusters

scientific article published on 01 December 1985

Structure and stability of molecular carbon: Importance of electron correlation

scientific article published on 01 November 1995

Structures of Mo2Oy- and Mo2Oy (y=2, 3, and 4) studied by anion photoelectron spectroscopy and density functional theory calculations

scientific article published on 01 March 2005

Superconductivity in the fullerenes

scientific article

Termination of the W(2)O(y) (-)+H(2)O/D(2)O-->W(2)O(y+1) (-)+H(2)/D(2) sequential oxidation reaction: An exploration of kinetic versus thermodynamic effects

scientific article published on 01 October 2009

The emergence of collective vibrations in cluster models: quantum chemical study of the methyl-terminated Si(111) surface

scientific article published on 01 October 2006

The striking influence of oxophilicity differences in heterometallic Mo-Mn oxide cluster reactions with water

scientific article published on 01 February 2020

The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry

scientific article published on 13 November 2014

Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method

scientific article published on 28 September 2018

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy

scientific article published on 24 June 2011

Three-Dimensional Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions

scientific article published on 28 February 2022

Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc–Zn

scientific article published on 14 April 2008

Trucks et al. reply

scientific article published on 01 March 1991

Two levels of conformational pre-organization consolidate strong CH hydrogen bonds in chloride-triazolophane complexes

Two methanes are better than one: a density functional theory study of the reactions of Mo2Oy- (y = 2-5) with methane.

scientific article published in August 2007

Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG

scientific article published on 26 June 2019

Unusual products observed in gas-phase W(x)O(y)- + H2O and D2O reactions

scientific article published on 01 March 2009

Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach

scientific article published on 19 August 2015

Water reactivity with tungsten oxides: H(2) production and kinetic traps

scientific article published on 01 October 2009

Well-Defined Nanographene-Rhenium Complex as an Efficient Electrocatalyst and Photocatalyst for Selective CO2 Reduction.

scientific article published on 8 March 2017

Zero-overlap Fluorophores for Fluorescent Studies at Any Concentration

scientific article published on 15 June 2020

List of works by Krishnan Raghavachari

A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface

A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues

A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon

A fifth-order perturbation comparison of electron correlation theories

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy

Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy

Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based method

Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media

Addition of NH3 to Al3O3-.

Addition of water to Al5O4- determined by anion photoelectron spectroscopy and quantum chemical calculations

Al-H bond formation in hydrated aluminum oxide cluster anions

Al5O4: A Superatom with Potential for New Materials Design

Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix Switching

Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorption

An overlooked yet ubiquitous fluoride congenitor: binding bifluoride in triazolophanes using computer-aided design

Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor

Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter

Anions Stabilize Each Other inside Macrocyclic Hosts

Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges

Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method

Aromatic and aliphatic CH hydrogen bonds fight for chloride while competing alongside ion pairing within triazolophanes

Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach.

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies

Basal Plane Fluorination of Graphene by XeF2 via a Radical Cation Mechanism

Basis set dependence of correlation corrections to protonation energies

Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters

Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost.

C vs N: which end of the cyanide anion is a better hydrogen bond acceptor?

Carbon nanotube inner phase chemistry: the Cl- exchange SN2 reaction

Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation

Collective vibrations in cluster models for semiconductor surfaces: vibrational spectra of acetylenyl and methylacetylenyl functionalized Si(111).

Comparative study of water reactivity with Mo₂O(y)⁻ and W₂O(y)⁻ clusters: a combined experimental and theoretical investigation

Comparison of nickel-group metal cyanides and acetylides and their anions using anion photoelectron spectroscopy and density functional theory calculations

Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods

Cooperative Formation of Icosahedral Proline Clusters from Dimers.

Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method

Covalent Group IV Atomic Clusters

Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters

Discrete nature of inhomogeneity on stepped H/Si(111) surfaces: Spectroscopic identification of individual terrace sizes

Divalent pseudoatoms for modeling Si(100) surfaces

Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning

Electrocatalytic oxygen activation by carbanion intermediates of nitrogen-doped graphitic carbon.

Electrochemistry of substituted salen complexes of nickel(II): Nickel(I)-catalyzed reduction of alkyl and acetylenic halides

Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of HGPGG Conformers

Electronic structures and water reactivity of mixed metal sulfide cluster anions

Electronic structures of MoWO(y)- and MoWO(y) determined by anion photoelectron spectroscopy and DFT calculations

Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries

Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment-Theory Study with Aryl-Triazole-Ether Macrocycles.

Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application

Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters

Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method

Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach

Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures

Experimental and theoretical determination of the magnetic susceptibility of C60 and C70

Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach

Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy

First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles

Fluxionality in the chemical reactions of transition metal oxide clusters: the role of metal, spin state, and the reactant molecule

Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.

Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions

From atomic to molecular anions: a neutral receptor captures cyanide using strong C-H hydrogen bonds

Fundamental Design Rules for Turning on Fluorescence in Ionic Molecular Crystals

G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation

G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon

Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Gaussian-3 theory using reduced Mo/ller-Plesset order

Gaussian-4 theory

Gaussian-4 theory using reduced order perturbation theory

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

H2S Reactivity on Oxygen-Deficient Heterotrimetallic Cores: Cluster Fluxionality Simulates Dynamic Aspects of Surface Chemical Reactions

Hafnium oxide and zirconium oxide atomic layer deposition: initial precursor and potential side-reaction product pathways with H/Si(100)-2 x 1

Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures

Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations.

Host-host Interactions Control Self-assembly and Switching of Triple and Double Decker Stacks of Tricarbazole Macrocycles Co-assembled with Anti-electrostatic Bisulfate Dimers.

Hydrogen adsorption on the indium-rich indium phosphide (001) surface: a novel way to produce bridging In-H-In bonds