On the Local Structure of Water Surrounding Inorganic Anions Within Layered Double HydroxidesMOLECULESIF4.62025-04-090OAAI
Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental StudyMOLECULESIF4.62024-04-182OAAI
NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics SimulationsJOURNAL OF CHEMICAL THEORY AND COMPUTATIONIF5.52023-07-2813PRE
Host-guest complexes vs. supramolecular polymers in chalcogen bonding receptors: an experimental and theoretical studyDALTON TRANSACTIONSIF3.32022-01-016OA
On the Role of Entropy in the Stabilization of α-HelicesJOURNAL OF CHEMICAL INFORMATION AND MODELINGIF5.32020-12-0711OAAI
Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM AlgorithmJOURNAL OF CHEMICAL THEORY AND COMPUTATIONIF5.52020-11-178OAAI
Formation of self-assembled supramolecular polymers by anti-electrostatic anion-anion and halogen bonding interactionsCHEMICAL COMMUNICATIONSIF4.22020-01-0121PRE
Intraresidual Correlated Motions in Peptide ChainsJOURNAL OF CHEMICAL INFORMATION AND MODELINGIF5.32019-10-313OAAI
Interlocked Supramolecular Polymers Created by Combination of Halogen- and Hydrogen-Bonding Interactions through Anion-Template Self-AssemblyJOURNAL OF THE AMERICAN CHEMICAL SOCIETYIF15.62018-02-0259PREAI
Relaxation pathways of the OD stretch fundamental of HOD in liquid H2OJOURNAL OF CHEMICAL PHYSICSIF3.12016-12-235PREAI
HIGH-RESOLUTION ROTATIONAL SPECTRUM, DUNHAM COEFFICIENTS, AND POTENTIAL ENERGY FUNCTION OF NaClASTROPHYSICAL JOURNALIF5.42016-07-135OAAI
HINTS OF A ROTATING SPIRAL STRUCTURE IN THE INNERMOST REGIONS AROUND IRC+10216ASTROPHYSICAL JOURNALIF5.42016-02-1823OAAI
Si-BEARING MOLECULES TOWARD IRC+10216: ALMA UNVEILS THE MOLECULAR ENVELOPE OF CWLeoASTROPHYSICAL JOURNAL LETTERSIF11.72015-05-2741OAAI
Instantaneous normal mode analysis of the vibrational relaxation of the amide I mode of alanine dipeptide in waterJOURNAL OF CHEMICAL PHYSICSIF3.12013-05-245PREAI
Molecular dynamics with quantum transitions study of the vibrational relaxation of the HOD bend fundamental in liquid D2OJOURNAL OF CHEMICAL PHYSICSIF3.12012-06-2110PREAI
A method for analyzing the vibrational energy flow in biomolecules in solutionJOURNAL OF CHEMICAL PHYSICSIF3.12011-11-3018PREAI
Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in SolutionJOURNAL OF CHEMICAL THEORY AND COMPUTATIONIF5.52011-04-2926PREAI
Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated waterJOURNAL OF CHEMICAL PHYSICSIF3.12010-06-0836PREAI
Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid waterJOURNAL OF CHEMICAL PHYSICSIF3.12009-11-2516PREAI
Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum correctionsJOURNAL OF CHEMICAL PHYSICSIF3.12008-10-1522OAAI
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