Tuning the electronic structure of GaN monolayer by the single-atom promotor for hydrogenation of CO2

How the strength of proteins interactions affects the phase behavior of protein complexes

Enhancing CO₂ Hydrogenation Using a Heterogeneous Bimetal NiAl-Deposited Metal-Organic Framework NU-1000: Insights from First-Principles Calculations

Hydroboration Reduction of CO₂ Catalyzed by a Doubly Reduced Arylborane: DFT Insight into Double Active-Site and CO₂ Self-Promoting Single Active-Site Mechanisms and Counterion Effects

Coordination dynamics of iron center enables the C-H bond activation: QM/MM insight into the catalysis of hydroxyglutarate synthase (HglS)

Molecular-scale insight into selenium isotope fractionation caused by adsorption on Fe (oxyhydr)oxides

Multiple correlations between spin crossover and fluorescence in a dinuclear compound (vol 52, pg 14322, 2016)

QM/MM and MM MD Simulations on Enzymatic Degradation of the Nerve Agent VR by Phosphotriesterase

How the Conformational Movement of the Substrate Drives the Regioselective C-N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/ Molecular Mechanical Calculations

Selective Oxidation of CH₄ to CH₃OH by Transition-Metal Single-Atom-Embedded N-Doped Graphene Catalysts with Oxidants N₂O and O₂: Oxygen Adsorption Energy as an Activity Descriptor

Selective Oxidation of CH4 to CH3OH by Transition-Metal Single-Atom-Embedded N-Doped Graphene Catalysts with Oxidants N2O and O2: Oxygen Adsorption Energy as an Activity Descriptor

Interaction mechanism between zein and ?-lactoglobulin: Insights from multi-spectroscopy and molecular dynamics simulation methods

Chemical Bonding and Activity of Atomically Dispersed Silicon in Two- and Three-Dimensional Materials

Formation and reactivity of NHC-boryl radicals: insight into substituent effect from theoretical calculations

Biodegradation of 2,5-Dihydroxypyridine by 2,5-Dihydroxypyridine Dioxygenase and Its Mutants: Insights into O-O Bond Activation and Flexible Reaction Mechanisms from QM/MM Simulations

pH-dependent interaction mechanisms between beta-lactoglobulin and EGCG: Insights from multi-spectroscopy and molecular dynamics simulation methods

Adsorption and Degradation of the G-Type Nerve Agent Soman and Its Simulant Dimethyl 4-Nitrophenylphosphate by Metal-Exchange- Modified MFU-4l Metal-Organic Frameworks

Electronic and photophysical properties of selected organic boron-containing molecules: Insight into effects of heteroatom substitution and aggregation

Theoretical and experimental perspectives of interaction mechanism between zein and lysozyme

RBD spatial orientation of the spike protein and its binding to ACE2: insight into the high infectivity of the SARS-CoV-2 Delta variant from MD simulations

Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method

Hydroboration of CO2 to Methyl Boronate Catalyzed by a Manganese Pincer Complex: Insights into the Reaction Mechanism and Ligand Effect

QM/MM and MM MD simulations on decontamination of the V-type nerve agent VX by phosphotriesterase: toward a comprehensive understanding of steroselectivity and activity

Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations

Electron Regulation of Single Indium Atoms at the Active Oxygen Vacancy of In2O3(110) for Production of Acetic Acid and Acetone through Direct Coupling of CH4 with CO2

Water-Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations

Unraveling the Catalytic Performance of the Nonprecious Metal Single-Atom-Embedded Graphitic s-Triazine-Based C3N4 for CO2 Hydrogenation

Electrolyte Solvation Structure Regulation Promotes Aluminum-Air Batteries to Approach Theoretical Discharge Capacity

Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simulations

CO2 activation at atomically dispersed Si sites of N-doped graphenes: Insight into distinct electron mechanisms from first-principles calculations

Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods

Anti-Electrostatic Main Group Metal-Metal Bonds That Activate CO2

Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO2 by Carbonic Anhydrase

Mn-corrolazine-based 2D-nanocatalytic material with single Mn atoms for catalytic oxidation of alkane to alcohol

QM/MM study of the enzymatic catalysis

Packing Effect on Light Emission of Naphthyridine-Based Luminophor: Insights from Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations

CO2 Activation and Capture on a Si-Doped h-BN Sheet: Insight into the Local Bonding Effect of Single Si Sites

Spin-Regulated Inner-Sphere Electron Transfer Enables Efficient O-O Bond Activation in Nonheme Diiron Monooxygenase MIOX

Tuning the Activity of Molybdenum Carbide MXenes for CO2 Electroreduction by Embedding the Single Transition-Metal Atom

Dynamic Locking of Interfacial Side Reaction Sites Promotes Aluminum-Air Batteries Close to Theoretical Capacity

Adsorption and Decomposition of Sarin on Dry and Wet Cu2O(111) and CuO(111) Surfaces: Insight from First-Principles Calculations

Atomically dispersed Cu and Fe on N-doped carbon materials for CO2 electroreduction: insight into the curvature effect on activity and selectivity

Double-Well Ultra-Coarse-Grained Model to Describe Protein Conformational Transitions

QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase

Potassium doping-induced variations in the structures and photoelectric properties of a MAPbI(3) perovskite and a MAPbI(3)/TiO2 junction

Oxygen migration and optical properties of coronene oxides and their persulfurated derivatives: insight into the electric field effect and the oxygen-site dependence

Tackling the Inertness of CO2: Facile Activation and Electroreduction on the Metal-Free SiN4C4 Monolayer Sheet

pH-Dependent transfer hydrogenation or dihydrogen release catalyzed by a [(eta(6)-arene)RuCl(kappa(2)-N,N-dmobpy)](+) complex: a DFT mechanistic understanding

Mechanisms and kinetics of the low-temperature oxidation of 2-methylfuran: insight from DFT calculations and kinetic simulations

Isoelectronic Doping and External Electric Field Regulate the Gas-Separation Performance of Graphdiyne

Catalytic Coupling of CH4 with CO2 and CO by a Modified Human Carbonic Anhydrase Combined with Oriented External Electric Fields: Mechanistic Insights from DFT Calculations

Planar Tetracoordinate Silicon in Organic Molecules As Carbenoid-Type Amphoteric Centers: A Computational Study

Mechanistic Features in Al(I)-Mediated Oxidative Addition of Aryl C-F Bonds: Insights From Density Functional Theory Calculations

A Comprehensive Understanding of Enzymatic Degradation of the G-Type Nerve Agent by Phosphotriesterase: Revised Role of Water Molecules and Rate-Limiting Product Release

A Comprehensive Understanding of Enzymatic Degradation of the G-Type Nerve Agent by Phosphotriesterase: Revised Role of Water Molecules and Rate-Limiting Product Release

Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations

Covalent organic framework with high capacity for the lithium ion battery anode: insight into intercalation of Li from first-principles calculations

A new method for the construction of coarse-grained models of large biomolecules from low-resolution cryo-electron microscopy data

Insight into the delivery channel and selectivity of multiple binding sites in bovine serum albumin towards naphthalimide-polyamine derivatives

Mechanism Insight into the Csp(3)-H Amination Catalyzed by the Metal Phthalocyanine

Catalytic coupling of CO2 with epoxide by metal macrocycles functionalized with imidazolium bromide: Insights into the mechanism and activity regulation from density functional calculations

Persulfurated Coronene and Its Chalcogenide Analogues: Insight into Effects of Peripheral Substitution

Theory Demonstrated a 'Coupled' Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases

Mn-O-O Electron Spin Flip Mechanism Triggered by the Visible-Light Irradiation for the Generation of an Active Mn(V)-Oxo Complex from O2: Insight from Density Functional Calculations

Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries

TDDFT studies for electronic excitations of the intermediates and radicals in the pyrolysis of 2,5-dimethylfuran

A Description of Enzymatic Catalysis in N-Acetylhexosamine 1-Kinase: Concerted Mechanism of Two-Magnesium-Ion-Assisted GlcNAc Phosphorylation, Flexibility Behavior of Lid Motif upon Substrate Recognition, and Water-Assisted GlcNAc-1-P Release

Catalytic Preparation of Cyclic Carbonates from CO2 and Epoxides by Metal-Porphyrin and -Corrole Complexes: Insight into Effects of Cocatalyst and meso-Substitution

QM/MM and MM MD Simulations on the Pyrimidine-Specific Nucleoside Hydrolase: A Comprehensive Understanding of Enzymatic Hydrolysis of Uridine

Mechanical and Optical Properties of a Novel Diamond-Like Si(C equivalent to C-C6H4-C equivalent to C)(4) Single-Crystalline Semiconductor: a First-Principles Study

The Transition-Metal-Like Behavior of B2(NHC)2 in the Activation of CO: HOMO–LUMO Swap Without Photoinduction

Computational insight into excited states of the ring-opening radicals from the pyrolysis of furan biofuels

CH2 Linkage Effects on the Reactivity of Bis(aminophosphine)-Ruthenium Complexes for Selective Hydrogenation of Esters into Alcohols

Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation

Diels-Alder reactions of graphene oxides: greatly enhanced chemical reactivity by oxygen-containing groups

Global Simulations of Enzymatic Catalysis

Performance Comparison of Systematic Methods for Rigorous Definition of Coarse-Grained Sites of Large Biomolecules

Construction of ultra-coarse-grained model of protein with a G-like potential

Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study

Si(C～C)4-Based Single-Crystalline Semiconductor: Diamond-like Superlight and Superflexible Wide-Bandgap Material for the UV Photoconductive Device

Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation

A Comprehensive Understanding of Enzymatic Catalysis by Hydroxynitrile Lyases with S Stereoselectivity from the alpha/beta-Hydrolase Superfamily: Revised Role of the Active-Site Lysine and Kinetic Behavior of Substrate Delivery and Sequential Product Release

Combined QM(DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD)

Insight into the reaction mechanisms for oxidative addition of strong σ bonds to an Al(i) center

Multiple correlations between spin crossover and fluorescence in a dinuclear compound

Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO

Theoretical studies on the vibrationally-resolved absorption and fluorescence spectra of H-Pyrene+and H-Coronene+

Theoretical Study of Electronic Spectra of Lignite Structural Units

Sequential Construction Strategy for Rational Design of Luminescent Iridacycles

Theoretical Study on the Interactions between the Lignite Monomer and Water Molecules

Mechanistic Insights into the Rate-Limiting Step in Purine-Specific Nucleoside Hydrolase

Theoretical studies on excited states of biorelated systems from gas phase to aqueous solution

Proton-Shuttle-Assisted Heterolytic Carbon-Carbon Bond Cleavage and Formation

Mechanisms and reactivity differences for cycloaddition of anhydride to alkyne catalyzed by palladium and nickel catalysts: Insight from density functional calculations

Theoretical studies on the taking off of oxygen-containing functional groups in lignite model compounds

A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin

DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells

Structure, Energetics and Vibrational Frequency Shifts of Water Molecules Confined Inside Single-walled Carbon Nanotubes: A DFT Study

Mechanism of Carbon Monoxide Induced N-N Bond Cleavage of Nitrous Oxide Mediated by Molybdenum Complexes: A DFT Study

Transformations and reductions of gamma-octamolybdates with their monomeric and dimeric amino polycarboxylates

A QM/MM MD insight into photodynamics of hypoxanthine: distinct nonadiabatic decay behaviors between keto-N7H and keto-N9H tautomers in aqueous solution

Dimeric 1,3-propanediaminetetraacetato lanthanides as the precursors of catalysts for the oxidative coupling of methane

A lanthanum chelate possessing an open-channel framework with water nanotubes: properties and desalination

Unique Metal Di-Porphyrin Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations

Crystalline and solution chemistry of tetrameric and dimeric molybdenum(VI) citrato complexes

Theoretical Study of Substituent Effects on Bond Dissociation Enthalpies in Lignite Model Compounds

Unique metal dicorrole dyes with excellent photoelectronic properties for solar cells: Insight from density functional calculations

How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster-continuum model calculations

Synthesis, spectral, and structural characterizations of imidazole oxalato molybdenum(iv/v/vi) complexes

Chemical synthesis of lactic acid from cellulose catalysed by lead(II) ions in water

THE MECHANISM OF ACID-CATALYZED DECARBOXYLATION OF PYRROLE-2-CARBOXYLIC ACID: INSIGHTS FROM CLUSTER-CONTINUUM MODEL CALCULATIONS

Loop motion and base release in purine-specific nucleoside hydrolase: A molecular dynamics study

Stabilization of anti-aromatic and strained five-membered rings with a transition metal

ABSORPTION SPECTRA OF NUCLEIC ACID BASES IN WATER ENVIRONMENT: INSIGHTS INTO FROM COMBINED QM/MM AND CLUSTER-CONTINUUM MODEL CALCULATIONS

Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations

Sequential covalent bonding activation and general base catalysis: insight into N-heterocyclic carbene catalyzed formylation of N-H bonds using carbon dioxide and silane

Infrared Spectra and Pyrolysis of Selected Molecular Models of Coal: Insight from Density Functional Calculations

Ab initio insight into ultrafast nonadiabatic decay of hypoxanthine: keto-N7H and keto-N9H tautomers

Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: An ab initio study

Active versus passive substituent participation in the auxiliary-mediated asymmetric synthesis of an octahedral metal complex

Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin

Synthesis of Osmapyridiniums by [4+2] Cycloaddition Reaction between Osmium Alkenylcarbyne and Nitriles

Computational Simulations of Zinc Enzyme: Challenges and Recent Advances

Adsorption and Dissociation of Ammonia on Graphene Oxides: A First-Principles Study

Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers

Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings

QM/MM Molecular Dynamics Study of Purine-Specific Nucleoside Hydrolase

Theoretical Studies on the Photoinduced Rearrangement Mechanism of a-Santonin

Structure and Stability of PlOm Cages and Their Highly Charged Protonated Clusters PlOmHnn+: Insight from Density Functional Calculations

Significant effect of spin flip on the oxygen atom transfer reaction from (oxo)manganese(v) corroles to thioanisole: insights from density functional calculations

Site-dependent catalytic activity of graphene oxides towards oxidative dehydrogenation of propane

EFFECTS OF STRUCTURAL MODIFICATION ON THE GROUND STATE OF METALLABENZENES: SINGLET VERSUS TRIPLET STATE

Acid-Catalyzed Reactions of Twisted Amides in Water Solution: Competition between Hydration and Hydrolysis

Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials from First Principles

Role of the (3)(pi pi*) State in Photolysis of Lumisantonin: Insight from ab Initio Studies

Zinc Chelation with Hydroxamate in Histone Deacetylases Modulated by Water Access to the Linker Binding Channel

Electronic and magnetic properties of nitrogen-doped finite-size and open-ended zigzag carbon nanotubes

A Transferable Nonbonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins

Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations

Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

Hydration of Carbonyl Groups: The Labile H3O+ Ion as an Intermediate Modulated by the Surrounding Water Molecules

Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules

A luminescent gold(I)-copper(I) cluster with unprecedented carbon-centered trigonal prismatic hexagold

Methanol triggered ligand flip isomerization in a binuclear copper(I) complex and the luminescence response

Mechanism of acid-catalyzed hydrolysis of formamide from cluster-continuum model calculations: Concerted versus stepwise pathway

Stability rules of main-group element compounds with planar tetracoordinate carbons

A proton-shuttle reaction mechanism for histone deacetylase 8 and the catalytic role of metal ions

Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons

Structural and electronic properties of the fully hydrogenated boron nitride sheets and nanoribbons: Insight from first-principles calculations

Theoretical study on a family of organic molecules with planar tetracoordinate carbon

Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n=2-7)

Enzymatic reduction of nitrate to nitrite: Insight from density functional calculations

Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab Initio QM/MM Molecular Dynamics Study

Carbon-doped zigzag boron nitride nanoribbons with widely tunable electronic and magnetic properties: insight from density functional calculations

Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase

Broad substrate specificity and catalytic mechanism of pseudomonas stutzeri l-rhamnose isomerase: Insights from QM/MM molecular dynamics simulations

Electronic spectra of the linear polyyne cations HC2n H+ (n=2-8): An ab initio study

DFT STUDY ON POLYDIACETYLENES AND THEIR DERIVATIVES

Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations

Unusual Boron-Carbon Compounds Containing Planar Tetracoordinate and Pentacoordinate Carbons

Selective synthesis of osmanaphthalene and osmanaphthalyne by intramolecular C-H activation

Osmapyridine and Osmapyridinium from a formal [4+2] cycloaddition reaction

Density Functional Characterization of Adsorption and Decomposition of 1-Propanethiol on the Ga-Rich GaAs (001) Surface

Fullerene[51] with Quasi-planar Tetracoordinate Carbons and Its Derivatives

Theoretical study on the dual fluorescence of 2-(4-cyanophenyl)- N, N -dimethylaminoethane and its deactivation pathway

Functional role of Asp160 and the deprotonation mechanism of ammonium in the escherichia coli ammonia channel protein AmtB

Theoretical studies on structures and electronic spectra of linear carbon chains C2nH+ (n = 1-5)

Computational Characterization of Reactive Intermediates of Carbon Monoxide Dehydrogenase

Effect of intramolecular structural environment on bond dissociation energies

Exploring the interstitial atom in the FeMo cofactor of nitrogenase: Insights from QM and QM/MM calculations

Effects of electron attachment on C5-O5 and C1-N1 bond cleavages of pyrimidine nucleotides: A theoretical study

A theoretical study on complexes of transition metals complex with extended-TTF dithiolate ligands

INTRAMOLECULAR CHARGE TRANSFER AND PHOTOISOMERIZATION OF THE DCM STYRENE DYE: A THEORETICAL STUDY

COMPUTATIONAL CHARACTERIZATION OF THE ELUSIVE C-CLUSTER OF CARBON MONOXIDE DEHYDROGENASE

Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase

Zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons

Ligand- and anion-controlled formation of silver alkynyl oligomers from soluble precursors

QM/MM study of catalytic methyl Transfer by the N5-glutamine SAM-dependent methyltransferase and its inhibition by the nitrogen analogue of coenzyme

Stable small gas-phase dianion C7H22-

Novel beltlike and tubular structures of boron and carbon clusters containing the planar tetracoordinate carbon: A theoretical study of (C 3B2)nH4 (n = 2-6) and (C 3B2)n (n = 4-8)

Density functional study of protonation of deoxynucleosides: Electrophilic active sites and proton affinities

N-heterocycle chelated oxomolybdenum(VI and V) complexes with bidentate citrate

Reaction mechanisms for C-O bond coupling from Pt4CH 2+ and O2: A relativistic density functional study

Theoretical study on the singlet excited state of pterin and its deactivation pathway

What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory

Density functional study toward understanding dehydrogenation of the adenine-thymine base pair and its anion

Dehydrogenation reactivities of bimetallic species RhMCH2+ (M = Pt, Rh) with different spin multiplicities toward NH3 in the gas phase: A density functional theory study

Most stable structure of fullerene[20] and its novel activity toward addition of alkene: A theoretical study

Electron attachment to the DNA bases adenine and guanine and dehydrogenation of their anionic derivatives: Density functional study

Deprotonation mechanism of NH4+ in the Escherichia coli ammonium transporter AmtB: Insight from QM and QM/MM calculations

Theoretical study on the electronic absorption spectra of C3Cl and its ions

Syntheses, spectroscopies and structures of molybdenum(VI) complexes with homocitrate

Theoretical study on the electronic spectra of cis-HOOOH and trans-HOOOH

Electronic spectra of linear isoelectronic clusters C2n+1S and C2n+1Cl+ (n = 0-4): An ab initio study

Relativistic DFT studies of dehydrogenation of methane by Pt cationic clusters: Cooperative effect of bimetallic clusters

Molecular dynamics simulations on the Escherichia coli ammonia channel protein AmtB: Mechanism of ammonia/ammonium transport

Protonation of metal-bound α-hydroxycarboxylate ligand and implication for the role of homocitrate in nitrogenase: Computational study of the oxy-bidentate chelate ring opening

Density functional calculations on structures and Ni-CO bond dissociation energies of Ni (CO)(n)(n=1-4)

Density Functional Calculations on Structures and Ni-CO Bond Dissociation Energies of Ni (CO)n (n = 1 - 4)

CASPT2 studies on the electronic spectra of linear heteroatom-containing carbon chain anionsC(4)O(-), C4S- and C4Se-

Electronic spectra of heteroatom-containing isoelectronic carbon chains C2nS and C2nCl+ (n=1-5)

Theoretical studies on the structures, electronic spectra and ionization energies of linear isoelectronic HC2n+1P and NC2nP (n=1-10)

Protonation of pyrrole and furan by H3O+ and NH4+ in the gas phase: A density functional theory study

Computational characterization of low-lying states and intramolecular charge transfers in N-phenylpyrrole and the planar-rigidized fluorazene

Relativistic density-functional study on the dehydrogenation reactivity of PtMCH2+ (M = Cu, Ag, Au, Pt) toward NH3

Theoretical studies on the interactions of cations with diazine

Theoretical study of low-lying states in phosphorus-containing carbon chains PC2nP

Dimeric dioxomolybdenum(VI) and oxomolybdenum(V) complexes with citrate at very low pH and neutral conditions

Computational analyses of singlet-singlet and singlet-triplet transitions in mononuclear gold-capped carbon-rich conjugated complexes

A theoretical study of interaction between dinitrogen and single transition-metal centers Mo, Fe and V

Structure and stability of binary transition-metal clusters (NbCo) n (n5): A relativistic density-functional study

Theoretical study of interaction between dinitrogen and single transition-metal centers Mo, Fe and V

Enzymatic and catalytic reduction of dinitrogen to ammonia: Density functional theory characterization of active sites

Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives

Density functional characterization of reactions of bimetallic carbenes PtMCH2+ (M = Pt, Au) with NH3 in the gas phase

Theoretical study on structures and electronic spectra of linear chain cluster BC2nB (n=1 similar to 12)

DFT studies on the Pdn (n=2-13) clusters

DFT studies on the Pd-n(n=2-13) clusters

Structural and spectroscopic properties of linear carbon chains NC2nN and HC2n+1N (n=1 similar to 10)

Density functional study of the structure of the FeMo cofactor with an interstitial atom and homocitrate ligand ring opening

Electronic absorption spectra of linear cluster SC2nS2- (n=1 similar to 12)

Density functional theory study on the interaction of Pd-6 with multiple H-2

Linear and nonlinear feature of electronic excitation energy in carbon chains HC2n+1H and HC2nH

Speciation and transformation of Co(II)/Ni(II)-citrate-imidazole ternary system - synthesis, spectroscopic and structural studies

Syntheses, crystal structures and biological relevance of glycolato and S-lactato molybdates

Effects of Chain Length and Au Spin-Orbit Coupling on 3 (ππ*) Emission from Bridging Cn2- Units: Theoretical Characterization of Spin-Forbidden Radiative Transitions in Metal-Capped One-Dimensional Carbon Chains [H3PAu(CC) nAuPH3]

Spherical Double Electric Layer Structure and Unprecedented High Stability of the P20O20 Cage and Its Anionic Endohedral Complex Na-@P20O20

Theoretical study of dissociative potential energy curves and photodissociation mechanisms of the Mg+-pyridine complex in the low-lying states

Laser-induced formation of metal-peroxide linkages on the surface of lanthanum sesquioxide under oxygen

Theoretical study on the structure and bonding of M+C6H6 complexes

Qualitatively graph-theoretical study on stability and formation of fullerenes and nanotubes

Density functional calculations on the binding of dinitrogen to the FeFe cofactor in Fe-only nitrogenase: FeFeCo(mu(6)-N-2) as intermediate in nitrogen fixation

Density functional characterization of N2 dissociation on the step of ruthenium clusters

Size dependence of electronic excitation energy in linear C2nH and C2n-1N

Bond length features of linear carbon chains of finite to infinite size: Visual interpretation from pauling bond orders

Theoretical study on reactions of O-3(+) and N-2: novel routes to dinitrogen bond activation

Density functional study of multiple H-2 adsorption and activation on a Pd-6 cluster

Is the FeC3- cluster linear? Theoretical study of the equilibrium structure and bonding of FeC3-

Formation and STM tip-induced reduction of ultra thin SnO film on Au(111)

Density functional theory study of structures and spectroscopic properties of Cu-n(-) and CunCO- (n=2-7)

Isomerization mechanisms of C5H2 on the triplet and singlet potential energy surfaces

Static polarizabilities of copper cluster monocarbonyls CunCO (n = 2-13) and selectivity of CO adsorption on copper clusters

VB-MP2: A Hybrid Method Combining Valence Bond Theory and Many-body Perturbation Theory

Electronic spectra of polyynes HC2nH

Theoretical studies on structures and spectroscopic properties of nitryl halogenides

Valence bond configuration interaction: A practical ab initio valence bond method that incorporates dynamic correlation

Electronic structures of osmium dinitrides and dinitrogen molecule activation by the osmium atom

Study of possible photodissociation channels in linear carbon clusters C-n (n=4-6)

Configuration interaction in valence bond theory

Ab initio multireference configuration interaction study of the electronic spectra of carbon chain anions C2n+1- (n=2-5)

Theoretical characterization of photoisomerization channels of dimethylpyridines on the singlet and triplet potential energy surfaces

Modeling the active sites in metalloenzymes. 3. Density functional calculations on models for [Fe]-hydrogenase: Structures and vibrational frequencies of the observed redox forms and the reaction mechanism at the diiron active center

MRD-CI characterization of electronic spectra of isoelectronic species C6-, NC4N+, and CNC3N+

Electronic spectra of linear isoelectronic species HC6H+, C6H, HC5N+

A quantum chemical study of pi-back-donation bond and Raman intensity of 1 sigma + electronic state of Pt-CO molecule

Theoretical study of low-lying electronic states of CuO and CuO

Theoretical studies of inorganic and organometallic reaction mechanisms. 17. Unprecedented C-C bond activation at rhodium(I) and iridium(I)

Theoretical studies of inorganic and organometallic reaction mechanisms. 16. Oxidative promotion of the migratory insertion of carbon monoxide in cyclopentadienylmethyldicarbonyliron (II)

Density functional theory study of the structures and stabilities of CuO3- and CuO3

Differential diffusion quantum Monte Carlo method

The hybrid DFT and molecular orbital study of structure and molecular bonding of FeO4 and FeO4-

Surplus function quantum Monte Carlo approach

An ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F

Differential diffusion quantum Monte Carlo method: determination of potential energy surfaces of molecules

Visual valence bond rules for chemical reactions

A novel quantum Monte Carlo strategy: Surplus function approach

Valence bond theoretical study for chemical reactivity

Spectroscopic constants and bonding features of the low-lying states of LiB and LiB+: Comparative study of VBSCF and MO theory

Low-lying electronic states and molecular structure of Fe2O2

A new algorithm for variational quantum Monte Carlo method

Valence bond study of dissociation behavior and spectroscopic constants for the ground states of LiF and NaF

Construction and applications of symmetrized valence bond wave functions

Valence bond study on excited states of molecules - Bonding features of the low-lying states of molecule B-2

Variance minimization for variational quantum Monte Carlo method

Low-lying electronic states and molecular structure of FeO2 and FeO2-

A new algorithm for the fixed-node quantum Monte Carlo method

Variational Monte Carlo Treatment of Molecules

Variance minimization for variational quantum Monte Carlo method