Vibrational Dynamics and Spectroscopy of Water at Porous g-C3N4 and C2N Materials
Deepak Ojha, Christopher Penschke, Peter Saalfrank
Chemical Physics papers — page 147
physics.chem-phBrowse archive
Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach
Jiachen Li, Weitao YangMP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy
Anton Morgunov, Henry K. Tran, Oinam Romesh Meitei et al.Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations
Terrence L. Stahl, Alexander Yu. SokolovAqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
Debarshi Banerjee, Khatereh Azizi, Colin K. Egan et al.Manifestation of the Normal Intensity Distribution Law (NIDL) in the rovibrational emission spectrum of hydroxyl radical
Emile S. Medvedev, Aleksander Yu. Ermilov, Vladimir G. UshakovOn the importance of experimental details: A Comment on "Non-Polaritonic Effects in Cavity-Modified Photochemistry"
Tal Schwartz, James A. HutchisonModelling Triatomic Biosignatures: Ozone and Isotopomers
Thomas M. Cross, David M. Benoit, Marco Pignatari et al.Multi-reference coupled cluster theory using the normal ordered exponential ansatz
Alexander Gunasekera, Nicholas Lee, David P. TewQuantum tomography of molecules using ultrafast electron diffraction
Jiayang Jiang, Ming Zhang, Aosheng Gu et al.Experimental Evidence of Direct Exchange Interaction Mediating Intramolecular Singlet Fission in Weakly-Coupled Dimers
Oskar Kefer, Pavel V. Kolesnichenko, Lukas Ahrens et al.Quantum embedding for molecules using auxiliary particles -- The ghost Gutzwiller Ansatz
Carlos Mejuto-ZaeraFoundation for the SCF Approach in Density Functional Theory
Weitao Yang, Paul W. AyersNoise Reduction of Stochastic Density Functional Theory for Metals
Jake P. Vu, Ming ChenLow-Dimensional Projection of Reactive Islands in Chemical Reaction Dynamics Using a Supervised Dimensionality Reduction Method
Ryoichi Tanaka, Yuta Mizuno, Takuro Tsutsumi et al.Separate and Detailed Treatment of Absolute Signal and Noise Enables NMR Under Adverse Circumstances
A Guinness, AA Beaton, JM FranckPredicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks
Christoforos Brozos, Jan G. Rittig, Sandip Bhattacharya et al.Correlated Rotational Alignment Spectroscopy: A New Tool for High-Resolution Spectroscopy and the Analysis of Heterogeneous Samples
Thomas SchultzAssessing the Global Natural Orbital Functional Approximation on Model Systems with Strong Correlation
Ion Mitxelena, Mario PirisImproved theoretical prediction of nanoparticle sizes with the resistive-pulse technique
Zihao Gao, Long Ma, Zhe Liu et al.Exchange-correlation energy from Green's functions
Steven Crisostomo, E. K. U. Gross, Kieron BurkeEnvironmentally driven symmetry-breaking quenches dual fluorescence in proflavine
Kye E. Hunter, Yuezhi Mao, Alex W. Chin et al.Neural network backflow for ab-initio quantum chemistry
An-Jun Liu, Bryan K. ClarkIsostructural Softening of Vulcanized Nanocomposites
Guilhem P. Baeza, Florent Dalmas, Fabien Dutertre et al.Coupling Polyatomic Molecules to Lossy Nanocavities: Lindblad versus Schr\"odinger description
Csaba Fábri, Attila G. Császár, Gábor J. Halász et al.