Leszek Lapiński

Diffusion-rate sieving of propylene and propane mixtures in a cooperatively dynamic porous crystal

2-Hydroxyphenacyl ester: a new photoremovable protecting group

Correlations between ab initio and experimental data for isolated 1:1 hydrogen-bonded complexes of pyridine and imidazole derivatives with water

Enantioselective Hydrogenation with Self‐Assembling Rhodium Phosphane Catalysts: Influence of Ligand Structure and Solvent

Advanced Materials for Energy Storage

Implications for selectivity of 3,4-diarylquinolinones as p38αMAP kinase inhibitors

A Selenium Analogue of Firefly D ‐Luciferin with Red‐Shifted Bioluminescence Emission

UV−Visible and ¹H or ¹³C NMR Spectroscopic Studies on the Specific Interaction between Lithium Ions and the Anion from Tropolone or 4-Isopropyltropolone (Hinokitiol) and on the Formation of Protonated Tropolones in Acetonitrile or Other Solvents

Beyond Intercalation‐Based Li‐Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions

A pyran-2-one and four meroterpenoids from Thapsia transtagana and their implication in the biosynthesis of transtaganolides

Chirality Transfer in a Methyl Lactate–Ammonia Complex Observed by Matrix‐Isolation Vibrational Circular Dichroism Spectroscopy

Systematic quantum chemical study of DNA‐base tautomers

Thiourea‐Enhanced Flavin Photooxidation of Benzyl Alcohol

Chirality Recognition between Neutral Molecules in the Gas Phase

Recent Advances in Metal Oxide‐based Electrode Architecture Design for Electrochemical Energy Storage

Interactions with Aromatic Rings in Chemical and Biological Recognition

Stereochemical Communication within a Chiral Ion Pair Catalyst

Chirality transfer through hydrogen-bonding: Experimental and ab initio analyses of vibrational circular dichroism spectra of methyl lactate in water

Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates

Single-Crystal X-ray Structure of 1,3-Dimethylcyclobutadiene by Confinement in a Crystalline Matrix

Photoremovable Protecting Groups in Chemistry and Biology: Reaction Mechanisms and Efficacy

Fluorine in Pharmaceutical Industry: Fluorine-Containing Drugs Introduced to the Market in the Last Decade (2001–2011)

Structural Changes Accompanying Intramolecular Electron Transfer:  Focus on Twisted Intramolecular Charge-Transfer States and Structures

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Electrospinning and Electrospun Nanofibers: Methods, Materials, and Applications

Charge transfer in aminobenzonitriles: do they twist?

Infrared spectra of oxalate, malonate and succinate adsorbed on the aqueous surface of rutile, anatase and lepidocrocite measured with in situ ATR-FTIR

Organic Photoredox Catalysis

Tautomerism and Protonation of Guanine and Cytosine. Implications in the Formation of Hydrogen-Bonded Complexes

Energetics and Dynamics of Enzymatic Reactions

Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems

Structure and Spectroscopy of Oxyluciferin, the Light Emitter of the Firefly Bioluminescence

Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles

SERS Investigation of NAD⁺ Adsorbed on a Silver Electrode

Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models

The Hitchhiker’s Guide to Flow Chemistry

Ketenes and Other Cumulenes as Reactive Intermediates

Toward a general protocol for the study of static and dynamic properties of hydrogen-bonded systems

Mn₃O₄−Graphene Hybrid as a High-Capacity Anode Material for Lithium Ion Batteries

Surface-Enhanced Raman Spectroscopy for Bioanalysis: Reliability and Challenges

Adiabatic Triplet State Tautomerization of p-Hydroxyacetophenone in Aqueous Solution

Aggregation-Induced Emission: Together We Shine, United We Soar!

Shape‐ and Size‐Dependent Kinetic Ethylene Sieving from a Ternary Mixture by a Trap‐and‐Flow Channel Crystal

Noncovalent Interactions:  A Challenge for Experiment and Theory

Implicit Solvation Models:  Equilibria, Structure, Spectra, and Dynamics

The Sonogashira Reaction:  A Booming Methodology in Synthetic Organic Chemistry

Blue-Shifting Hydrogen Bonds

Amino‐Functionalised Hybrid Ultramicroporous Materials that Enable Single‐Step Ethylene Purification from a Ternary Mixture

Synthesis and Electrochemical Properties of Nanostructured LiCoO₂ Fibers as Cathode Materials for Lithium-Ion Batteries

An exploration of electronic structure and nuclear dynamics in tropolone. I. The XA11 ground state

Understanding TiO₂Photocatalysis: Mechanisms and Materials

Control of Kinetics and Thermodynamics of [1,5]-Shifts by Aromaticity:  A View through the Prism of Marcus Theory

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Semiempirical hybrid density functional with perturbative second-order correlation

Coordinative alignment of molecules in chiral metal-organic frameworks

Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?

Fine Pore‐Structure Engineering by Ligand Conformational Control of Naphthalene Diimide‐Based Semiconducting Porous Coordination Polymers for Efficient Chemiresistive Gas Sensing

Molecular Vibrations of Solvated Uracil. Ab Initio Reaction Field Calculations and Experiment

Delicate Softness in a Temperature-Responsive Porous Crystal for Accelerated Sieving of Propylene/Propane

Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

Distortion of Electronic Structure in Solvated Molecules:  Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method

Optimal Binding Affinity for Sieving Separation of Propylene from Propane in an Oxyfluoride Anion-Based Metal–Organic Framework

A Field Guide to Foldamers

Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases

Proton transfer in excited electronic states: environmental effects on the tautomerization of 2-pyridone

Structural, photolysis and biological studies of the bis(μ2-chloro)-tris(triphenylphosphine)-di-copper(I) and chloro-tris(triphenylphosphine)-copper(I) complexes. Study of copper(I)–copper(I) interactions

Organic Carbonates as Solvents in Synthesis and Catalysis

Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pK_a, Redox Reactions and Solvation Free Energies

Ab initio calculations and supersonic jet studies on the geometry of 4-dimethylaminobenzonitrile (DMABN) and related compounds in the ground and excited state

Tautomeric Self‐Dimerization and Molecular Recognition Properties of2‐Aminopyrimidinone Derivatives as Triple Hydrogen‐Bonding Modules in Molecular Assemblies

Adiabatic and Non-adiabatic Concerted Proton−Electron Transfers. Temperature Effects in the Oxidation of Intramolecularly Hydrogen-Bonded Phenols

Aromaticity as a Cornerstone of Heterocyclic Chemistry

Theoretical and Experimental Study of Isoguanine and Isocytosine:  Base Pairing in an Expanded Genetic System

Ionization Thresholds of Small Carbon Clusters:  Tunable VUV Experiments and Theory

Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures

Applications of Palladium-Catalyzed C–N Cross-Coupling Reactions

Langevin Dipoles Model for ab Initio Calculations of Chemical Processes in Solution:  Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes and Conformational Analysis in Aqueous Solution

Stabilization of Very Rare Tautomers of 1-Methylcytosine by an Excess Electron

Advances in Copper Complexes as Anticancer Agents

Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion

Ab initio MP2 and DFT calculations of geometry and solution tautomerism of purine and some purine derivatives

Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs:  NonempiricalAb InitioCalculations

Quantum Mechanical Continuum Solvation Models

Conformational Flexibility of Phosphate, Phosphonate, and Phosphorothioate Methyl Esters in Aqueous Solution

Mesoporous Co₃O₄Nanowire Arrays for Lithium Ion Batteries with High Capacity and Rate Capability

Investigations of the excited-state properties of isocytosine: An ab initio approach

IR and Raman Spectra, Tautomeric Stabilities, and Scaled Quantum Mechanical Force Fields of Protonated Cytosine

Proton-Coupled Electron Transfer

Molecular Dynamics Free-Energy Simulations of the Binding Contribution to the Fidelity of T7 DNA Polymerase

Chirality-dependent sublimation of -(trifluoromethyl)-lactic acid: Relative vapor pressures of racemic, eutectic, and enantiomerically pure forms, and vibrational spectroscopy of isolated (S,S) and (S,R) dimers

Metal Oxides and Oxysalts as Anode Materials for Li Ion Batteries

Chirality Transfer in a Methyl Lactate–Ammonia Complex Observed by Matrix‐Isolation Vibrational Circular Dichroism Spectroscopy

Generation of Anti-trypanosomal Agents through Concise Synthesis and Structural Diversification of Sesquiterpene Analogues

Infrared matrix isolation and ab initio quantum mechanical studies of purine and adenine

Theoretical and matrix-isolation experimental studies on 2-thiocytosine and 5-fluoro-2-thiocytosine

Tautomerism N(9)H .dblharw. N(7)H of Purine, Adenine, and 2-Chloroadenine: Combined Experimental IR Matrix Isolation and Ab Initio Quantum Mechanical Studies

Normal mode analysis of the vibrational spectrum of tropolone—A molecule with seven‐membered ring

UV induced proton transfer in thioacetamide: first observation of thiol form of simple thioamideElectronic supplementary information (ESI): Tables S1 and S2 provide internal coordinates used in the normal mode analysis for the thione and thiol tautomers of thioacetamide. Atom numbering is given in Scheme S1. Infrared spectra of thioacetamide isolated in N2 and Ar matrices are compared in Figs. S1 and S2 with the spectra theoretically predicted at the DFT level. Table S3 provides the assignment of the bands observed in the IR spectra of thioacetamide (thione form) isolated in Ar and N2 matrices. The theoretically calculated spectra of four conformers of thioacetamide in the thiol tautomeric form are presented in Tables S4–S7. Optimised geometries of thioacetamide isomers are given in Table S8 and the relative energies calculated for these isomers are presented in Table S9. See http://www.rsc.org/suppdata/cp/b3/b300793f/

IR spectral and theoretical characterization of intramolecular hydrogen bonds closing five-membered rings

Infrared spectra of thiouracils: experimental matrix isolation and ab initio Hartree-Fock, post-Hartree-Fock and density functional theory studies

The infrared spectra of matrix isolated uracil and thymine: An assignment based on new theoretical calculations

Matrix isolation studies of cytosine: The separation of the infrared spectra of cytosine tautomers

A new theoretical prediction of the infrared spectra of cytosine tautomers

Infrared spectra and ultraviolet-tunable laser induced photochemistry of matrix-isolated phenol and phenol-d5

Rotational isomers of lactic acid: first experimental observation of higher energy forms

Theoretical interpretation of the gas phase equilibrium of 2-hydroxypyridine/2(1H)-pyridinone

Linear C11 cluster: an isotopic infrared study

Matrix isolation IR spectroscopy of tautomeric systems and its theoretical interpretation: 2-hydroxypyridine/2(1H)-pyridinone

Infrared spectra of pyrazine, pyrimidine and pyridazine in solid argon

Using heavy atom rare gas matrix to control the reactivity of 4-methoxybenzaldehyde: A comparison with benzaldehyde

Proton-Transfer Processes in Thiourea:  UV Induced Thione → Thiol Reaction and Ground State Thiol → Thione Tunneling

Photoisomerization reactions of 4-methoxy- and 4-hydroxy-6-methyl-α-pyrones: An experimental matrix isolation and theoretical density functional theory study

Anharmonic contributions to the inversion vibration in 2-aminopyrimidine

Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate

Theoretical and matrix-isolation experimental study on 2(1H)-pyridinethione/2-pyridinethiol

Molecular Structure and Infrared Spectra of Adenine. Experimental Matrix Isolation and Density Functional Theory Study of Adenine¹⁵N Isotopomers

Molecular structure and infrared spectra of dimethyl malonate: A combined quantum chemical and matrix-isolation spectroscopic studyElectronic supplementary information (ESI) available: definition of internal symmetry coordinates used in the normal mode analysis of the conformers of dimethyl malonate. See http://www.rsc.org/suppdata/cp/b2/b206270b/

Experimental matrix isolation and theoretical ab initio HF/6-31G(d, p) studies of infrared spectra of purine, adenine and 2-chloroadenine

Out-of-plane vibrations of NH2 in 2-aminopyrimidine and formamide

Double-Proton-Transfer Processes in Dithiooxamide:  UV-Induced Dithione → Dithiol Reaction and Ground-State Dithiol → Dithione Tunneling

Systematic Effect of Benzo-Annelation on Oxo−Hydroxy Tautomerism of Heterocyclic Compounds. Experimental Matrix-Isolation and Theoretical Study

Positive Identification of UV-Generated, Non-Hydrogen-Bonded Isomers of o-Hydroxybenzaldehyde and o-Hydroxyacetophenone

4,6-Dimethyl-α-pyrone: a matrix isolation study of the photochemical generation of conjugated ketene, Dewar valence isomer and 1,3-dimethyl-cyclobutadiene

Phototautomeric Reaction, Tautomerism, and Infrared Spectra of 6-Thiopurine. Experimental Matrix Isolation and Quantum-Mechanical (Conventional ab Initio and Density-Functional Theory) Studies

Theoretical and matrix-isolation experimental study of the infrared spectra of 5-azauracil and 6-azauracil

Infrared spectra and tautomerism of isocytosine; an ab initio and matrix isolation study

Photoinduced oxidation of triphenylphosphine isolated in a low-temperature oxygen matrix

Photochemical Ring-Opening Reaction in 2(1H)-Pyrimidinones:  A Matrix Isolation Study